2-(methylsulfanylmethyl)-6-oxo-N-phenyl-1H-pyrimidine-4-carboxamide

C13H13N3O2S — CID 136834654

IUPAC2-(methylsulfanylmethyl)-6-oxo-N-phenyl-1H-pyrimidine-4-carboxamide
SMILESCSCc1nc(C(=O)Nc2ccccc2)cc(=O)[nH]1
InChIInChI=1S/C13H13N3O2S/c1-19-8-11-15-10(7-12(17)16-11)13(18)14-9-5-3-2-4-6-9/h2-7H,8H2,1H3,(H,14,18)(H,15,16,17)
InChIKeyVAVKHCSUIVAFPK-UHFFFAOYSA-N
MW275.33 g/mol
LogP1.89
Rot. Bonds4

About 2-(methylsulfanylmethyl)-6-oxo-N-phenyl-1H-pyrimidine-4-carboxamide

2-(methylsulfanylmethyl)-6-oxo-N-phenyl-1H-pyrimidine-4-carboxamide (PubChem CID 136834654) has the molecular formula C13H13N3O2S and a molecular weight of 275.33 g/mol. Its IUPAC name is 2-(methylsulfanylmethyl)-6-oxo-N-phenyl-1H-pyrimidine-4-carboxamide.

Molecular Properties

Compound Name2-(methylsulfanylmethyl)-6-oxo-N-phenyl-1H-pyrimidine-4-carboxamide
PubChem CID136834654
Molecular FormulaC13H13N3O2S
Molecular Weight275.33 g/mol
Exact Mass275.07
IUPAC Name2-(methylsulfanylmethyl)-6-oxo-N-phenyl-1H-pyrimidine-4-carboxamide
SMILESCSCc1nc(C(=O)Nc2ccccc2)cc(=O)[nH]1
InChIInChI=1S/C13H13N3O2S/c1-19-8-11-15-10(7-12(17)16-11)13(18)14-9-5-3-2-4-6-9/h2-7H,8H2,1H3,(H,14,18)(H,15,16,17)
InChIKeyVAVKHCSUIVAFPK-UHFFFAOYSA-N
XLogP1.89
TPSA74.85 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.33
LogP ≤ 51.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

4-methyl-2-[[2-(methylsulfanylmethyl)-6-oxo-1H-pyrimidine-4-carbonyl]amino]-N-phenyl-1,3-thiazole-5-carboxamide
CID 136705849
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-(2,6-diethylphenyl)-2-(methylsulfanylmethyl)-6-oxo-1H-pyrimidine-4-carboxamide
CID 136705753
N-[4-(4,6-dimethylpyrimidin-2-yl)oxyphenyl]-2-(methylsulfanylmethyl)-6-oxo-1H-pyrimidine-4-carboxamide
CID 136834716
N-(5-hydroxynaphthalen-1-yl)-2-(methylsulfanylmethyl)-6-oxo-1H-pyrimidine-4-carboxamide
CID 136705736
N-[4-(4-methylpiperazine-1-carbonyl)phenyl]-2-(methylsulfanylmethyl)-6-oxo-1H-pyrimidine-4-carboxamide
CID 136834709
N-(2,4-dimethylphenyl)-2-(methylsulfanylmethyl)-6-oxo-1H-pyrimidine-4-carboxamide
CID 136705769
N-(5-chloro-2-hydroxyphenyl)-2-(methylsulfanylmethyl)-6-oxo-1H-pyrimidine-4-carboxamide
CID 136834611
2-(methylsulfanylmethyl)-6-oxo-N-(2,3,4-trifluorophenyl)-1H-pyrimidine-4-carboxamide
CID 136834600
2-(methylsulfanylmethyl)-6-oxo-N-[4-(1,3-thiazol-2-ylsulfamoyl)phenyl]-1H-pyrimidine-4-carboxamide
CID 136705879
N-(2-chloro-4,6-dimethylphenyl)-2-(methylsulfanylmethyl)-6-oxo-1H-pyrimidine-4-carboxamide
CID 136705890

Frequently Asked Questions

What is the IUPAC name of 2-(methylsulfanylmethyl)-6-oxo-N-phenyl-1H-pyrimidine-4-carboxamide?
The IUPAC name of 2-(methylsulfanylmethyl)-6-oxo-N-phenyl-1H-pyrimidine-4-carboxamide (CID 136834654) is 2-(methylsulfanylmethyl)-6-oxo-N-phenyl-1H-pyrimidine-4-carboxamide.
What is the SMILES notation for 2-(methylsulfanylmethyl)-6-oxo-N-phenyl-1H-pyrimidine-4-carboxamide?
The canonical SMILES for 2-(methylsulfanylmethyl)-6-oxo-N-phenyl-1H-pyrimidine-4-carboxamide is CSCc1nc(C(=O)Nc2ccccc2)cc(=O)[nH]1.
What is the InChIKey of 2-(methylsulfanylmethyl)-6-oxo-N-phenyl-1H-pyrimidine-4-carboxamide?
The InChIKey is VAVKHCSUIVAFPK-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13N3O2S/c1-19-8-11-15-10(7-12(17)16-11)13(18)14-9-5-3-2-4-6-9/h2-7H,8H2,1H3,(H,14,18)(H,15,16,17).
What are the key properties of 2-(methylsulfanylmethyl)-6-oxo-N-phenyl-1H-pyrimidine-4-carboxamide?
2-(methylsulfanylmethyl)-6-oxo-N-phenyl-1H-pyrimidine-4-carboxamide has a molecular weight of 275.33 g/mol, XLogP of 1.89, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(methylsulfanylmethyl)-6-oxo-N-phenyl-1H-pyrimidine-4-carboxamide is sourced from PubChem (CID 136834654), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).