NP-MRD: Showing NP-Card for n-[2-hydroxy-1-(5-hydroxy-6-methyloxan-2-yl)pyrimidin-4-ylidene]-2-methylpropanamide (NP0239009)

Jump To Section:

Identification Spectra BioTaxonomy ChemoTaxonomy Physical properties Links References XML

Record Information

Version

2.0

Created at

2022-09-06 22:30:30 UTC

Updated at

2022-09-06 22:30:30 UTC

NP-MRD ID

NP0239009

Secondary Accession Numbers

None

Natural Product Identification

Common Name

n-[2-hydroxy-1-(5-hydroxy-6-methyloxan-2-yl)pyrimidin-4-ylidene]-2-methylpropanamide

Description

N-[2-hydroxy-1-(5-hydroxy-6-methyloxan-2-yl)-1,4-dihydropyrimidin-4-ylidene]-2-methylpropanamide belongs to the class of organic compounds known as n-arylamides. These are organic compounds that contain a carboxamide group that is N-linked to a aryl group. They have the generic structure RC(=O)N(R')H, R = organyl group and R'= aryl group. Based on a literature review very few articles have been published on N-[2-hydroxy-1-(5-hydroxy-6-methyloxan-2-yl)-1,4-dihydropyrimidin-4-ylidene]-2-methylpropanamide.

Structure

MOL 3D MOL SDF PDB SMILES InChI

     RDKit          3D

 42 43  0  0  0  0  0  0  0  0999 V2000
    5.7980    0.8355    0.5636 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1050    0.1241   -0.5557 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5093   -1.1873   -0.0616 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0091    0.9430   -1.1186 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0357    1.2786   -2.3393 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9262    1.3683   -0.3419 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.8084    0.7614   -0.2037 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8639    1.3520    0.6131 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3345    0.6877    0.7526 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6054   -0.4757    0.1413 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8995   -1.0844    0.3608 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.6966   -1.2064   -0.9121 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9943    0.1878   -1.3643 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7794    0.8663   -0.2964 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.4912    2.2495   -0.3980 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5797    0.3679    1.0778 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.8899   -0.2743    1.5649 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5758   -0.4709    1.3433 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3261   -1.0356   -0.6499 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0730   -2.2577   -1.3068 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5019   -0.3991   -0.7965 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.8726    0.5627    0.5687 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3531    0.4563    1.5185 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6345    1.9338    0.5146 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8436   -0.1262   -1.3549 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8137   -0.9376    0.7528 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3496   -1.8361    0.2775 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9868   -1.6838   -0.9191 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0848    2.2967    1.1091 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0733    1.1669    1.4024 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6797   -2.1444    0.6858 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1940   -1.8236   -1.6767 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6440   -1.7018   -0.6665 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0627    0.7485   -1.6390 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5714    0.1136   -2.3261 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8668    0.8003   -0.6013 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1375    2.6796    0.2277 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4724    1.2715    1.7531 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8807   -1.3643    1.3612 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7590    0.1773    1.0167 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0417   -0.0787    2.6407 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3340   -3.1413   -0.8789 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  2  4  1  0
  4  5  2  0
  4  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 14 16  1  0
 16 17  1  0
 16 18  1  0
 10 19  1  0
 19 20  1  0
 19 21  2  0
 21  7  1  0
 18 11  1  0
  1 22  1  0
  1 23  1  0
  1 24  1  0
  2 25  1  0
  3 26  1  0
  3 27  1  0
  3 28  1  0
  8 29  1  0
  9 30  1  0
 11 31  1  1
 12 32  1  0
 12 33  1  0
 13 34  1  0
 13 35  1  0
 14 36  1  6
 15 37  1  0
 16 38  1  1
 17 39  1  0
 17 40  1  0
 17 41  1  0
 20 42  1  0
M  END


  Mrv1652309072200302D          

 21 22  0  0  0  0            999 V2000
   -0.7145    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -2.8875    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -5.3625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -6.1875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000   -4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -5.3625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -4.1250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -2.8875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -1.6500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  4  5  2  0  0  0  0
  6  4  1  4  0  0  0
  6  7  2  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 14 16  1  0  0  0  0
 16 17  1  0  0  0  0
 16 18  1  0  0  0  0
 11 18  1  0  0  0  0
 10 19  1  0  0  0  0
 19 20  1  0  0  0  0
 19 21  2  0  0  0  0
  7 21  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0239009

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CC(C)C(=O)N=C1C=CN(C2CCC(O)C(C)O2)C(O)=N1

> <INCHI_IDENTIFIER>
InChI=1S/C14H21N3O4/c1-8(2)13(19)15-11-6-7-17(14(20)16-11)12-5-4-10(18)9(3)21-12/h6-10,12,18H,4-5H2,1-3H3,(H,15,16,19,20)

> <INCHI_KEY>
YAQGJZHUEYMGJN-UHFFFAOYSA-N

> <FORMULA>
C14H21N3O4

> <MOLECULAR_WEIGHT>
295.339

> <EXACT_MASS>
295.153206168

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_ATOM_COUNT>
42

> <JCHEM_AVERAGE_POLARIZABILITY>
31.23950509752625

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
N-[2-hydroxy-1-(5-hydroxy-6-methyloxan-2-yl)-1,4-dihydropyrimidin-4-ylidene]-2-methylpropanamide

> <JCHEM_LOGP>
0.9865131369999993

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
14.198987079802407

> <JCHEM_PKA_STRONGEST_ACIDIC>
6.121732997159041

> <JCHEM_PKA_STRONGEST_BASIC>
0.3855709827400128

> <JCHEM_POLAR_SURFACE_AREA>
94.72000000000001

> <JCHEM_REFRACTIVITY>
76.22390000000003

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <JCHEM_TRADITIONAL_IUPAC>
N-[2-hydroxy-1-(5-hydroxy-6-methyloxan-2-yl)pyrimidin-4-ylidene]-2-methylpropanamide

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 07-SEP-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   07-SEP-22         0                                  
HETATM    1  C   UNK     0      -1.334   2.310   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       0.000   1.540   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       1.334   2.310   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM    5  O   UNK     0      -1.334  -0.770   0.000  0.00  0.00           O+0
HETATM    6  N   UNK     0       1.334  -0.770   0.000  0.00  0.00           N+0
HETATM    7  C   UNK     0       1.334  -2.310   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       2.667  -3.080   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       2.667  -4.620   0.000  0.00  0.00           C+0
HETATM   10  N   UNK     0       1.334  -5.390   0.000  0.00  0.00           N+0
HETATM   11  C   UNK     0       1.334  -6.930   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       2.667  -7.700   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       2.667  -9.240   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       1.334 -10.010   0.000  0.00  0.00           C+0
HETATM   15  O   UNK     0       1.334 -11.550   0.000  0.00  0.00           O+0
HETATM   16  C   UNK     0      -0.000  -9.240   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      -1.334 -10.010   0.000  0.00  0.00           C+0
HETATM   18  O   UNK     0       0.000  -7.700   0.000  0.00  0.00           O+0
HETATM   19  C   UNK     0       0.000  -4.620   0.000  0.00  0.00           C+0
HETATM   20  O   UNK     0      -1.334  -5.390   0.000  0.00  0.00           O+0
HETATM   21  N   UNK     0       0.000  -3.080   0.000  0.00  0.00           N+0
CONECT    1    2                                                            
CONECT    2    1    3    4                                                  
CONECT    3    2                                                            
CONECT    4    2    5    6                                                  
CONECT    5    4                                                            
CONECT    6    4    7                                                       
CONECT    7    6    8   21                                                  
CONECT    8    7    9                                                       
CONECT    9    8   10                                                       
CONECT   10    9   11   19                                                  
CONECT   11   10   12   18                                                  
CONECT   12   11   13                                                       
CONECT   13   12   14                                                       
CONECT   14   13   15   16                                                  
CONECT   15   14                                                            
CONECT   16   14   17   18                                                  
CONECT   17   16                                                            
CONECT   18   16   11                                                       
CONECT   19   10   20   21                                                  
CONECT   20   19                                                            
CONECT   21   19    7                                                       
MASTER        0    0    0    0    0    0    0    0   21    0   44    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₁₄H₂₁N₃O₄

Average Mass

295.3390 Da

Monoisotopic Mass

295.15321 Da

IUPAC Name

Not Available

Traditional Name

Not Available

CAS Registry Number

Not Available

SMILES

CC(C)C(=O)N=C1C=CN(C2CCC(O)C(C)O2)C(O)=N1

InChI Identifier

InChI=1S/C14H21N3O4/c1-8(2)13(19)15-11-6-7-17(14(20)16-11)12-5-4-10(18)9(3)21-12/h6-10,12,18H,4-5H2,1-3H3,(H,15,16,19,20)

InChI Key

YAQGJZHUEYMGJN-UHFFFAOYSA-N

Experimental Spectra

Not Available

Predicted Spectra

Spectrum Type	Description	Depositor ID	Depositor Organization	Depositor	Deposition Date	View
1D NMR	¹³C NMR Spectrum (1D, 25 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 252 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 50 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 75 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 101 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 126 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 151 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 176 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 201 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 226 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum

Chemical Shift Submissions

Not Available

Species

Species of Origin

Not Available

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as n-arylamides. These are organic compounds that contain a carboxamide group that is N-linked to a aryl group. They have the generic structure RC(=O)N(R')H, R = organyl group and R'= aryl group.

Kingdom

Organic compounds

Super Class

Organic nitrogen compounds

Class

Organonitrogen compounds

Sub Class

N-arylamides

Direct Parent

N-arylamides

Alternative Parents

Substituents

N-arylamide
Pyrimidone
Imidolactam
Pyrimidine
Oxane
Hydropyrimidine
Heteroaromatic compound
Secondary carboxylic acid amide
Secondary alcohol
Carboxamide group
Oxacycle
Azacycle
Organoheterocyclic compound
Carboxylic acid derivative
Organic oxygen compound
Organopnictogen compound
Organic oxide
Hydrocarbon derivative
Organooxygen compound
Carbonyl group
Alcohol
Aromatic heteromonocyclic compound

Molecular Framework

Aromatic heteromonocyclic compounds

External Descriptors

Not Available

Physical Properties

State

Not Available

Experimental Properties

Property	Value	Reference
Melting Point	Not Available	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	Not Available	Not Available
LogP	Not Available	Not Available

Predicted Properties

Property	Value	Source

External Links

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

Not Available

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

162814102

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for n-[2-hydroxy-1-(5-hydroxy-6-methyloxan-2-yl)pyrimidin-4-ylidene]-2-methylpropanamide (NP0239009)

MOL for NP0239009 (n-[2-hydroxy-1-(5-hydroxy-6-methyloxan-2-yl)pyrimidin-4-ylidene]-2-methylpropanamide)

3D MOL for NP0239009 (n-[2-hydroxy-1-(5-hydroxy-6-methyloxan-2-yl)pyrimidin-4-ylidene]-2-methylpropanamide)

3D SDF for NP0239009 (n-[2-hydroxy-1-(5-hydroxy-6-methyloxan-2-yl)pyrimidin-4-ylidene]-2-methylpropanamide)

3D-SDF for NP0239009 (n-[2-hydroxy-1-(5-hydroxy-6-methyloxan-2-yl)pyrimidin-4-ylidene]-2-methylpropanamide)

PDB for NP0239009 (n-[2-hydroxy-1-(5-hydroxy-6-methyloxan-2-yl)pyrimidin-4-ylidene]-2-methylpropanamide)

3D PDB for NP0239009 (n-[2-hydroxy-1-(5-hydroxy-6-methyloxan-2-yl)pyrimidin-4-ylidene]-2-methylpropanamide)

SMILES for NP0239009 (n-[2-hydroxy-1-(5-hydroxy-6-methyloxan-2-yl)pyrimidin-4-ylidene]-2-methylpropanamide)

INCHI for NP0239009 (n-[2-hydroxy-1-(5-hydroxy-6-methyloxan-2-yl)pyrimidin-4-ylidene]-2-methylpropanamide)

Structure for NP0239009 (n-[2-hydroxy-1-(5-hydroxy-6-methyloxan-2-yl)pyrimidin-4-ylidene]-2-methylpropanamide)

3D Structure for NP0239009 (n-[2-hydroxy-1-(5-hydroxy-6-methyloxan-2-yl)pyrimidin-4-ylidene]-2-methylpropanamide)