N-[(3-chloro-4-methylphenyl)methyl]-5-hydroxy-6-oxo-2-propan-2-yl-1H-pyrimidine-4-carboxamide

C16H18ClN3O3 — CID 135601961

IUPACN-[(3-chloro-4-methylphenyl)methyl]-5-hydroxy-6-oxo-2-propan-2-yl-1H-pyrimidine-4-carboxamide
SMILESCc1ccc(CNC(=O)c2nc(C(C)C)[nH]c(=O)c2O)cc1Cl
InChIInChI=1S/C16H18ClN3O3/c1-8(2)14-19-12(13(21)16(23)20-14)15(22)18-7-10-5-4-9(3)11(17)6-10/h4-6,8,21H,7H2,1-3H3,(H,18,22)(H,19,20,23)
InChIKeyJWCNOKQCFUVSMG-UHFFFAOYSA-N
MW335.79 g/mol
LogP2.49
Rot. Bonds4

About N-[(3-chloro-4-methylphenyl)methyl]-5-hydroxy-6-oxo-2-propan-2-yl-1H-pyrimidine-4-carboxamide

N-[(3-chloro-4-methylphenyl)methyl]-5-hydroxy-6-oxo-2-propan-2-yl-1H-pyrimidine-4-carboxamide (PubChem CID 135601961) has the molecular formula C16H18ClN3O3 and a molecular weight of 335.79 g/mol. Its IUPAC name is N-[(3-chloro-4-methylphenyl)methyl]-5-hydroxy-6-oxo-2-propan-2-yl-1H-pyrimidine-4-carboxamide.

Molecular Properties

Compound NameN-[(3-chloro-4-methylphenyl)methyl]-5-hydroxy-6-oxo-2-propan-2-yl-1H-pyrimidine-4-carboxamide
PubChem CID135601961
Molecular FormulaC16H18ClN3O3
Molecular Weight335.79 g/mol
Exact Mass335.10
IUPAC NameN-[(3-chloro-4-methylphenyl)methyl]-5-hydroxy-6-oxo-2-propan-2-yl-1H-pyrimidine-4-carboxamide
SMILESCc1ccc(CNC(=O)c2nc(C(C)C)[nH]c(=O)c2O)cc1Cl
InChIInChI=1S/C16H18ClN3O3/c1-8(2)14-19-12(13(21)16(23)20-14)15(22)18-7-10-5-4-9(3)11(17)6-10/h4-6,8,21H,7H2,1-3H3,(H,18,22)(H,19,20,23)
InChIKeyJWCNOKQCFUVSMG-UHFFFAOYSA-N
XLogP2.49
TPSA95.08 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.79
LogP ≤ 52.49
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

N-[(3-chloro-4-methylphenyl)methyl]-5-hydroxy-2-(2-methylphenyl)-6-oxo-1H-pyrimidine-4-carboxamide
CID 135601952
2-(1,3-benzodioxol-5-ylmethyl)-N-[(3-chloro-4-methylphenyl)methyl]-5-hydroxy-6-oxo-1H-pyrimidine-4-carboxamide
CID 135971656
N-[(3,4-dimethylphenyl)methyl]-5-hydroxy-6-oxo-2-[4-(piperidin-1-ylmethyl)phenyl]-1H-pyrimidine-4-carboxamide
CID 135601924
N-[(3-chloro-4-fluorophenyl)methyl]-5-hydroxy-6-oxo-2-pyridin-2-yl-1H-pyrimidine-4-carboxamide
CID 135601940
N-[(3-chloro-4-methylphenyl)methyl]-2-(4-fluorophenyl)-1-[2-(6-oxooxan-2-yl)ethyl]-5-propan-2-ylimidazole-4-carboxamide
CID 143131291
7-[(3-chloro-4-methylphenyl)methyl]-2-propan-2-yl-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one
CID 135865462
2-benzyl-N-[(3-fluorophenyl)methyl]-5-hydroxy-6-oxo-1H-pyrimidine-4-carboxamide
CID 135601654
N-[(4-fluoro-3-methylphenyl)methyl]-6-hydroxy-5-oxo-1-propan-2-yl-2,3-dihydroimidazo[1,2-a]pyrimidine-7-carboxamide
CID 54680799
N'-[2-[(3-chloro-4-methylphenyl)methylcarbamoyl]-3-hydroxy-4-oxo-6,7,8,9-tetrahydropyrido[1,2-a]pyrimidin-9-yl]-N,N,N'-trimethyloxamide
CID 59771064
1-[(3-chloro-4-methylphenyl)methyl]-3-[2,6-di(propan-2-yl)phenyl]urea
CID 3821078
N-[(4-fluorophenyl)methyl]-5-hydroxy-6-oxo-2-(piperazine-1-carbonyl)-1H-pyrimidine-4-carboxamide
CID 135602055
2-[1-(dimethylamino)cyclopropyl]-N-[(4-fluorophenyl)methyl]-5-hydroxy-6-oxo-1H-pyrimidine-4-carboxamide
CID 135446250

Frequently Asked Questions

What is the IUPAC name of N-[(3-chloro-4-methylphenyl)methyl]-5-hydroxy-6-oxo-2-propan-2-yl-1H-pyrimidine-4-carboxamide?
The IUPAC name of N-[(3-chloro-4-methylphenyl)methyl]-5-hydroxy-6-oxo-2-propan-2-yl-1H-pyrimidine-4-carboxamide (CID 135601961) is N-[(3-chloro-4-methylphenyl)methyl]-5-hydroxy-6-oxo-2-propan-2-yl-1H-pyrimidine-4-carboxamide.
What is the SMILES notation for N-[(3-chloro-4-methylphenyl)methyl]-5-hydroxy-6-oxo-2-propan-2-yl-1H-pyrimidine-4-carboxamide?
The canonical SMILES for N-[(3-chloro-4-methylphenyl)methyl]-5-hydroxy-6-oxo-2-propan-2-yl-1H-pyrimidine-4-carboxamide is Cc1ccc(CNC(=O)c2nc(C(C)C)[nH]c(=O)c2O)cc1Cl.
What is the InChIKey of N-[(3-chloro-4-methylphenyl)methyl]-5-hydroxy-6-oxo-2-propan-2-yl-1H-pyrimidine-4-carboxamide?
The InChIKey is JWCNOKQCFUVSMG-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18ClN3O3/c1-8(2)14-19-12(13(21)16(23)20-14)15(22)18-7-10-5-4-9(3)11(17)6-10/h4-6,8,21H,7H2,1-3H3,(H,18,22)(H,19,20,23).
What are the key properties of N-[(3-chloro-4-methylphenyl)methyl]-5-hydroxy-6-oxo-2-propan-2-yl-1H-pyrimidine-4-carboxamide?
N-[(3-chloro-4-methylphenyl)methyl]-5-hydroxy-6-oxo-2-propan-2-yl-1H-pyrimidine-4-carboxamide has a molecular weight of 335.79 g/mol, XLogP of 2.49, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3-chloro-4-methylphenyl)methyl]-5-hydroxy-6-oxo-2-propan-2-yl-1H-pyrimidine-4-carboxamide is sourced from PubChem (CID 135601961), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).