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

C15H15N3O3S — CID 136834764

IUPACN-(2-acetylphenyl)-2-(methylsulfanylmethyl)-6-oxo-1H-pyrimidine-4-carboxamide
SMILESCSCc1nc(C(=O)Nc2ccccc2C(C)=O)cc(=O)[nH]1
InChIInChI=1S/C15H15N3O3S/c1-9(19)10-5-3-4-6-11(10)17-15(21)12-7-14(20)18-13(16-12)8-22-2/h3-7H,8H2,1-2H3,(H,17,21)(H,16,18,20)
InChIKeyZYFBHRVEKZTWJA-UHFFFAOYSA-N
MW317.37 g/mol
LogP2.09
Rot. Bonds5

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

N-(2-acetylphenyl)-2-(methylsulfanylmethyl)-6-oxo-1H-pyrimidine-4-carboxamide (PubChem CID 136834764) has the molecular formula C15H15N3O3S and a molecular weight of 317.37 g/mol. Its IUPAC name is N-(2-acetylphenyl)-2-(methylsulfanylmethyl)-6-oxo-1H-pyrimidine-4-carboxamide.

Molecular Properties

Compound NameN-(2-acetylphenyl)-2-(methylsulfanylmethyl)-6-oxo-1H-pyrimidine-4-carboxamide
PubChem CID136834764
Molecular FormulaC15H15N3O3S
Molecular Weight317.37 g/mol
Exact Mass317.08
IUPAC NameN-(2-acetylphenyl)-2-(methylsulfanylmethyl)-6-oxo-1H-pyrimidine-4-carboxamide
SMILESCSCc1nc(C(=O)Nc2ccccc2C(C)=O)cc(=O)[nH]1
InChIInChI=1S/C15H15N3O3S/c1-9(19)10-5-3-4-6-11(10)17-15(21)12-7-14(20)18-13(16-12)8-22-2/h3-7H,8H2,1-2H3,(H,17,21)(H,16,18,20)
InChIKeyZYFBHRVEKZTWJA-UHFFFAOYSA-N
XLogP2.09
TPSA91.92 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.37
LogP ≤ 52.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

2-(methylsulfanylmethyl)-6-oxo-N-phenyl-1H-pyrimidine-4-carboxamide
CID 136834654
butyl 2-[[2-(methylsulfanylmethyl)-6-oxo-1H-pyrimidine-4-carbonyl]amino]benzoate
CID 136705766
N-(5-hydroxynaphthalen-1-yl)-2-(methylsulfanylmethyl)-6-oxo-1H-pyrimidine-4-carboxamide
CID 136705736
N-(2,4-dimethylphenyl)-2-(methylsulfanylmethyl)-6-oxo-1H-pyrimidine-4-carboxamide
CID 136705769
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
2-(methylsulfanylmethyl)-6-oxo-N-(2,3,4-trifluorophenyl)-1H-pyrimidine-4-carboxamide
CID 136834600
N-(2-methoxy-4-nitrophenyl)-2-(methylsulfanylmethyl)-6-oxo-1H-pyrimidine-4-carboxamide
CID 136705761
N-(2-chloro-4,6-dimethylphenyl)-2-(methylsulfanylmethyl)-6-oxo-1H-pyrimidine-4-carboxamide
CID 136705890
N-[4-(4-methylpiperazine-1-carbonyl)phenyl]-2-(methylsulfanylmethyl)-6-oxo-1H-pyrimidine-4-carboxamide
CID 136834709
2-(methylsulfanylmethyl)-6-oxo-N-[2-piperidin-1-yl-5-(trifluoromethyl)phenyl]-1H-pyrimidine-4-carboxamide
CID 136834630
N-(5,6-dimethyl-[1,3]thiazolo[3,2-b][1,2,4]triazol-2-yl)-2-(methylsulfanylmethyl)-6-oxo-1H-pyrimidine-4-carboxamide
CID 136782638

Frequently Asked Questions

What is the IUPAC name of N-(2-acetylphenyl)-2-(methylsulfanylmethyl)-6-oxo-1H-pyrimidine-4-carboxamide?
The IUPAC name of N-(2-acetylphenyl)-2-(methylsulfanylmethyl)-6-oxo-1H-pyrimidine-4-carboxamide (CID 136834764) is N-(2-acetylphenyl)-2-(methylsulfanylmethyl)-6-oxo-1H-pyrimidine-4-carboxamide.
What is the SMILES notation for N-(2-acetylphenyl)-2-(methylsulfanylmethyl)-6-oxo-1H-pyrimidine-4-carboxamide?
The canonical SMILES for N-(2-acetylphenyl)-2-(methylsulfanylmethyl)-6-oxo-1H-pyrimidine-4-carboxamide is CSCc1nc(C(=O)Nc2ccccc2C(C)=O)cc(=O)[nH]1.
What is the InChIKey of N-(2-acetylphenyl)-2-(methylsulfanylmethyl)-6-oxo-1H-pyrimidine-4-carboxamide?
The InChIKey is ZYFBHRVEKZTWJA-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H15N3O3S/c1-9(19)10-5-3-4-6-11(10)17-15(21)12-7-14(20)18-13(16-12)8-22-2/h3-7H,8H2,1-2H3,(H,17,21)(H,16,18,20).
What are the key properties of N-(2-acetylphenyl)-2-(methylsulfanylmethyl)-6-oxo-1H-pyrimidine-4-carboxamide?
N-(2-acetylphenyl)-2-(methylsulfanylmethyl)-6-oxo-1H-pyrimidine-4-carboxamide has a molecular weight of 317.37 g/mol, XLogP of 2.09, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-acetylphenyl)-2-(methylsulfanylmethyl)-6-oxo-1H-pyrimidine-4-carboxamide is sourced from PubChem (CID 136834764), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).