N-(5-chloro-2-hydroxyphenyl)-2-(methylsulfanylmethyl)-6-oxo-1H-pyrimidine-4-carboxamide

C13H12ClN3O3S — CID 136834611

IUPACN-(5-chloro-2-hydroxyphenyl)-2-(methylsulfanylmethyl)-6-oxo-1H-pyrimidine-4-carboxamide
SMILESCSCc1nc(C(=O)Nc2cc(Cl)ccc2O)cc(=O)[nH]1
InChIInChI=1S/C13H12ClN3O3S/c1-21-6-11-15-9(5-12(19)17-11)13(20)16-8-4-7(14)2-3-10(8)18/h2-5,18H,6H2,1H3,(H,16,20)(H,15,17,19)
InChIKeyPQOAYYRNMOYHMV-UHFFFAOYSA-N
MW325.78 g/mol
LogP2.24
Rot. Bonds4

About N-(5-chloro-2-hydroxyphenyl)-2-(methylsulfanylmethyl)-6-oxo-1H-pyrimidine-4-carboxamide

N-(5-chloro-2-hydroxyphenyl)-2-(methylsulfanylmethyl)-6-oxo-1H-pyrimidine-4-carboxamide (PubChem CID 136834611) has the molecular formula C13H12ClN3O3S and a molecular weight of 325.78 g/mol. Its IUPAC name is N-(5-chloro-2-hydroxyphenyl)-2-(methylsulfanylmethyl)-6-oxo-1H-pyrimidine-4-carboxamide.

Molecular Properties

Compound NameN-(5-chloro-2-hydroxyphenyl)-2-(methylsulfanylmethyl)-6-oxo-1H-pyrimidine-4-carboxamide
PubChem CID136834611
Molecular FormulaC13H12ClN3O3S
Molecular Weight325.78 g/mol
Exact Mass325.03
IUPAC NameN-(5-chloro-2-hydroxyphenyl)-2-(methylsulfanylmethyl)-6-oxo-1H-pyrimidine-4-carboxamide
SMILESCSCc1nc(C(=O)Nc2cc(Cl)ccc2O)cc(=O)[nH]1
InChIInChI=1S/C13H12ClN3O3S/c1-21-6-11-15-9(5-12(19)17-11)13(20)16-8-4-7(14)2-3-10(8)18/h2-5,18H,6H2,1H3,(H,16,20)(H,15,17,19)
InChIKeyPQOAYYRNMOYHMV-UHFFFAOYSA-N
XLogP2.24
TPSA95.08 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.78
LogP ≤ 52.24
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'catechol', 'substructure': 'N/A'}

Analyze N-(5-chloro-2-hydroxyphenyl)-2-(methylsulfanylmethyl)-6-oxo-1H-pyrimidine-4-carboxamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N-(5-ethylsulfonyl-2-hydroxyphenyl)-2-(methylsulfanylmethyl)-6-oxo-1H-pyrimidine-4-carboxamide
CID 136705823
N-(5-hydroxynaphthalen-1-yl)-2-(methylsulfanylmethyl)-6-oxo-1H-pyrimidine-4-carboxamide
CID 136705736
2-(methylsulfanylmethyl)-6-oxo-N-(2,3,4-trifluorophenyl)-1H-pyrimidine-4-carboxamide
CID 136834600
2-(methylsulfanylmethyl)-6-oxo-N-phenyl-1H-pyrimidine-4-carboxamide
CID 136834654
N-(2-acetylphenyl)-2-(methylsulfanylmethyl)-6-oxo-1H-pyrimidine-4-carboxamide
CID 136834764
2-(methylsulfanylmethyl)-6-oxo-N-pyridin-2-yl-1H-pyrimidine-4-carboxamide
CID 136705864
N-(2-chloro-4,6-dimethylphenyl)-2-(methylsulfanylmethyl)-6-oxo-1H-pyrimidine-4-carboxamide
CID 136705890
N-(2-methoxy-4-nitrophenyl)-2-(methylsulfanylmethyl)-6-oxo-1H-pyrimidine-4-carboxamide
CID 136705761
N-(2-methoxy-5-nitrophenyl)-2-(methylsulfanylmethyl)-6-oxo-1H-pyrimidine-4-carboxamide
CID 136705905
methyl 4-(4-chlorophenyl)-2-[[2-(methylsulfanylmethyl)-6-oxo-1H-pyrimidine-4-carbonyl]amino]thiophene-3-carboxylate
CID 136834637
N-[4-(4,6-dimethylpyrimidin-2-yl)oxyphenyl]-2-(methylsulfanylmethyl)-6-oxo-1H-pyrimidine-4-carboxamide
CID 136834716
N-cyclododecyl-2-(methylsulfanylmethyl)-6-oxo-1H-pyrimidine-4-carboxamide
CID 136705774

Frequently Asked Questions

What is the IUPAC name of N-(5-chloro-2-hydroxyphenyl)-2-(methylsulfanylmethyl)-6-oxo-1H-pyrimidine-4-carboxamide?
The IUPAC name of N-(5-chloro-2-hydroxyphenyl)-2-(methylsulfanylmethyl)-6-oxo-1H-pyrimidine-4-carboxamide (CID 136834611) is N-(5-chloro-2-hydroxyphenyl)-2-(methylsulfanylmethyl)-6-oxo-1H-pyrimidine-4-carboxamide.
What is the SMILES notation for N-(5-chloro-2-hydroxyphenyl)-2-(methylsulfanylmethyl)-6-oxo-1H-pyrimidine-4-carboxamide?
The canonical SMILES for N-(5-chloro-2-hydroxyphenyl)-2-(methylsulfanylmethyl)-6-oxo-1H-pyrimidine-4-carboxamide is CSCc1nc(C(=O)Nc2cc(Cl)ccc2O)cc(=O)[nH]1.
What is the InChIKey of N-(5-chloro-2-hydroxyphenyl)-2-(methylsulfanylmethyl)-6-oxo-1H-pyrimidine-4-carboxamide?
The InChIKey is PQOAYYRNMOYHMV-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12ClN3O3S/c1-21-6-11-15-9(5-12(19)17-11)13(20)16-8-4-7(14)2-3-10(8)18/h2-5,18H,6H2,1H3,(H,16,20)(H,15,17,19).
What are the key properties of N-(5-chloro-2-hydroxyphenyl)-2-(methylsulfanylmethyl)-6-oxo-1H-pyrimidine-4-carboxamide?
N-(5-chloro-2-hydroxyphenyl)-2-(methylsulfanylmethyl)-6-oxo-1H-pyrimidine-4-carboxamide has a molecular weight of 325.78 g/mol, XLogP of 2.24, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(5-chloro-2-hydroxyphenyl)-2-(methylsulfanylmethyl)-6-oxo-1H-pyrimidine-4-carboxamide is sourced from PubChem (CID 136834611), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).