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

C17H20ClN3O4 — CID 135601950

IUPACN-[(3-chloro-4-methylphenyl)methyl]-5-hydroxy-2-(1-hydroxybutyl)-6-oxo-1H-pyrimidine-4-carboxamide
SMILESCCCC(O)c1nc(C(=O)NCc2ccc(C)c(Cl)c2)c(O)c(=O)[nH]1
InChIInChI=1S/C17H20ClN3O4/c1-3-4-12(22)15-20-13(14(23)17(25)21-15)16(24)19-8-10-6-5-9(2)11(18)7-10/h5-7,12,22-23H,3-4,8H2,1-2H3,(H,19,24)(H,20,21,25)
InChIKeyCJAZELMRDPCLSC-UHFFFAOYSA-N
MW365.82 g/mol
LogP2.20
Rot. Bonds6

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

N-[(3-chloro-4-methylphenyl)methyl]-5-hydroxy-2-(1-hydroxybutyl)-6-oxo-1H-pyrimidine-4-carboxamide (PubChem CID 135601950) has the molecular formula C17H20ClN3O4 and a molecular weight of 365.82 g/mol. Its IUPAC name is N-[(3-chloro-4-methylphenyl)methyl]-5-hydroxy-2-(1-hydroxybutyl)-6-oxo-1H-pyrimidine-4-carboxamide.

Molecular Properties

Compound NameN-[(3-chloro-4-methylphenyl)methyl]-5-hydroxy-2-(1-hydroxybutyl)-6-oxo-1H-pyrimidine-4-carboxamide
PubChem CID135601950
Molecular FormulaC17H20ClN3O4
Molecular Weight365.82 g/mol
Exact Mass365.11
IUPAC NameN-[(3-chloro-4-methylphenyl)methyl]-5-hydroxy-2-(1-hydroxybutyl)-6-oxo-1H-pyrimidine-4-carboxamide
SMILESCCCC(O)c1nc(C(=O)NCc2ccc(C)c(Cl)c2)c(O)c(=O)[nH]1
InChIInChI=1S/C17H20ClN3O4/c1-3-4-12(22)15-20-13(14(23)17(25)21-15)16(24)19-8-10-6-5-9(2)11(18)7-10/h5-7,12,22-23H,3-4,8H2,1-2H3,(H,19,24)(H,20,21,25)
InChIKeyCJAZELMRDPCLSC-UHFFFAOYSA-N
XLogP2.20
TPSA115.31 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.82
LogP ≤ 52.20
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

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Related Compounds

N-methyl-pyrimidinone derivative, 20
CID 54712007
N-[(3-chlorophenyl)methyl]-5-hydroxy-1-methyl-2-(4-methylmorpholin-3-yl)-6-oxo-pyrimidine-4-carboxamide
CID 54677520
N-[(3-chloro-4-fluoro-phenyl)methyl]-3-hydroxy-9,9-dimethyl-4-oxo-6,7-dihydropyrimido[2,1-c][1,4]oxazine-2-carboxamide
CID 54717386
N-[(2-chloro-4-fluoro-phenyl)methyl]-3-hydroxy-9,9-dimethyl-4-oxo-6,7-dihydropyrimido[2,1-c][1,4]oxazine-2-carboxamide
CID 54717390
2-[(2S,4S)-1-acetyl-4-fluoro-pyrrolidin-2-yl]-N-[(3-chloro-4-methyl-phenyl)methyl]-5-hydroxy-1-methyl-6-oxo-pyrimidine-4-carboxamide
CID 54733197
methyl (2S,4S)-2-[4-[(3-chloro-4-methyl-phenyl)methylcarbamoyl]-5-hydroxy-1-methyl-6-oxo-pyrimidin-2-yl]-4-fluoro-pyrrolidine-1-carboxylate
CID 54733198
2-[(2S,4S)-1-acetyl-4-fluoro-pyrrolidin-2-yl]-N-[(3-chloro-4-fluoro-phenyl)methyl]-5-hydroxy-1-methyl-6-oxo-pyrimidine-4-carboxamide
CID 54733209
2-[2-(3-chlorophenyl)-5-(2-hydroxyethyl)-4-methyl-6-oxopyrimidin-1(6H)-yl]-N-(2-methoxyethyl)acetamide
CID 51368940
N'-[2-[(3-chloro-4-methyl-phenyl)methylcarbamoyl]-8-cyclopropyl-3-hydroxy-4-oxo-6,7,9,10-tetrahydropyrimido[1,2-d][1,4]diazepin-10-yl]-N,N,N'-trimethyl-oxamide
CID 54684174
N'-[2-[(3-chloro-4-methyl-phenyl)methylcarbamoyl]-3-hydroxy-8-methyl-4-oxo-6,7,9,10-tetrahydropyrimido[1,2-d][1,4]diazepin-10-yl]-N,N,N'-trimethyl-oxamide
CID 54684183
N'-[2-[(3-chlorophenyl)methylcarbamoyl]-3-hydroxy-8-methyl-4-oxo-6,7,9,10-tetrahydropyrimido[1,2-d][1,4]diazepin-10-yl]-N,N,N'-trimethyl-oxamide
CID 54684186
N'-[2-[(3-chloro-4-methyl-phenyl)methylcarbamoyl]-3-hydroxy-4-oxo-7,8,9,10-tetrahydro-6H-pyrimido[1,2-d][1,4]diazepin-10-yl]-N,N,N'-trimethyl-oxamide
CID 54684187

Frequently Asked Questions

What is the IUPAC name of N-[(3-chloro-4-methylphenyl)methyl]-5-hydroxy-2-(1-hydroxybutyl)-6-oxo-1H-pyrimidine-4-carboxamide?
The IUPAC name of N-[(3-chloro-4-methylphenyl)methyl]-5-hydroxy-2-(1-hydroxybutyl)-6-oxo-1H-pyrimidine-4-carboxamide (CID 135601950) is N-[(3-chloro-4-methylphenyl)methyl]-5-hydroxy-2-(1-hydroxybutyl)-6-oxo-1H-pyrimidine-4-carboxamide.
What is the SMILES notation for N-[(3-chloro-4-methylphenyl)methyl]-5-hydroxy-2-(1-hydroxybutyl)-6-oxo-1H-pyrimidine-4-carboxamide?
The canonical SMILES for N-[(3-chloro-4-methylphenyl)methyl]-5-hydroxy-2-(1-hydroxybutyl)-6-oxo-1H-pyrimidine-4-carboxamide is CCCC(O)c1nc(C(=O)NCc2ccc(C)c(Cl)c2)c(O)c(=O)[nH]1.
What is the InChIKey of N-[(3-chloro-4-methylphenyl)methyl]-5-hydroxy-2-(1-hydroxybutyl)-6-oxo-1H-pyrimidine-4-carboxamide?
The InChIKey is CJAZELMRDPCLSC-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20ClN3O4/c1-3-4-12(22)15-20-13(14(23)17(25)21-15)16(24)19-8-10-6-5-9(2)11(18)7-10/h5-7,12,22-23H,3-4,8H2,1-2H3,(H,19,24)(H,20,21,25).
What are the key properties of N-[(3-chloro-4-methylphenyl)methyl]-5-hydroxy-2-(1-hydroxybutyl)-6-oxo-1H-pyrimidine-4-carboxamide?
N-[(3-chloro-4-methylphenyl)methyl]-5-hydroxy-2-(1-hydroxybutyl)-6-oxo-1H-pyrimidine-4-carboxamide has a molecular weight of 365.82 g/mol, XLogP of 2.20, 6 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3-chloro-4-methylphenyl)methyl]-5-hydroxy-2-(1-hydroxybutyl)-6-oxo-1H-pyrimidine-4-carboxamide is sourced from PubChem (CID 135601950), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).