4-[5-(5-acetylthiophen-2-yl)-3-pyridinyl]-2-methyl-1H-pyrimidin-6-one

C16H13N3O2S — CID 135464929

IUPAC4-[5-(5-acetylthiophen-2-yl)-3-pyridinyl]-2-methyl-1H-pyrimidin-6-one
SMILESCC(=O)c1ccc(-c2cncc(-c3cc(=O)[nH]c(C)n3)c2)s1
InChIInChI=1S/C16H13N3O2S/c1-9(20)14-3-4-15(22-14)12-5-11(7-17-8-12)13-6-16(21)19-10(2)18-13/h3-8H,1-2H3,(H,18,19,21)
InChIKeyJJEVFWWXJPIIAJ-UHFFFAOYSA-N
MW311.37 g/mol
LogP3.07
Rot. Bonds3

About 4-[5-(5-acetylthiophen-2-yl)-3-pyridinyl]-2-methyl-1H-pyrimidin-6-one

4-[5-(5-acetylthiophen-2-yl)-3-pyridinyl]-2-methyl-1H-pyrimidin-6-one (PubChem CID 135464929) has the molecular formula C16H13N3O2S and a molecular weight of 311.37 g/mol. Its IUPAC name is 4-[5-(5-acetylthiophen-2-yl)-3-pyridinyl]-2-methyl-1H-pyrimidin-6-one.

Molecular Properties

Compound Name4-[5-(5-acetylthiophen-2-yl)-3-pyridinyl]-2-methyl-1H-pyrimidin-6-one
PubChem CID135464929
Molecular FormulaC16H13N3O2S
Molecular Weight311.37 g/mol
Exact Mass311.07
IUPAC Name4-[5-(5-acetylthiophen-2-yl)-3-pyridinyl]-2-methyl-1H-pyrimidin-6-one
SMILESCC(=O)c1ccc(-c2cncc(-c3cc(=O)[nH]c(C)n3)c2)s1
InChIInChI=1S/C16H13N3O2S/c1-9(20)14-3-4-15(22-14)12-5-11(7-17-8-12)13-6-16(21)19-10(2)18-13/h3-8H,1-2H3,(H,18,19,21)
InChIKeyJJEVFWWXJPIIAJ-UHFFFAOYSA-N
XLogP3.07
TPSA75.71 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.37
LogP ≤ 53.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

2-methyl-4-[5-(4-methylphenyl)-3-pyridinyl]-1H-pyrimidin-6-one
CID 135474929
5-(5-hydroxy-3-pyridinyl)thiophene-2-carboxylic acid
CID 18801324
1-[5-(3,4-dimethylphenyl)thiophen-2-yl]ethanone
CID 13401836
2-methyl-4-[5-[1-[4-(trifluoromethyl)phenyl]ethyl]-3-pyridinyl]-1H-pyrimidin-6-one
CID 137107220
4-(4-tert-butylphenyl)-2-methyl-1H-pyrimidin-6-one
CID 135619683
1-[5-(2H-tetrazol-5-yl)thiophen-2-yl]ethanone
CID 55256002
5-(2,5-dimethyl-1H-imidazol-4-yl)thiophene-2-carboxylic acid
CID 90124228
1-[5-(3-fluoro-5-methylphenyl)thiophen-2-yl]ethanone
CID 79050472
cyclopropyl-[5-(5-methyl-3-pyridinyl)thiophen-2-yl]methanone
CID 107586193
1-[5-(4-fluoro-3-methylphenyl)thiophen-2-yl]ethanone
CID 62813066
1-[5-[2-[5-(5-hydroxy-3-pyridinyl)-1H-pyrazolo[3,4-c]pyridin-3-yl]-1H-benzimidazol-4-yl]thiophen-2-yl]ethanone
CID 136943159
1-[5-(3-chlorophenyl)thiophen-2-yl]ethanone
CID 4190812

Frequently Asked Questions

What is the IUPAC name of 4-[5-(5-acetylthiophen-2-yl)-3-pyridinyl]-2-methyl-1H-pyrimidin-6-one?
The IUPAC name of 4-[5-(5-acetylthiophen-2-yl)-3-pyridinyl]-2-methyl-1H-pyrimidin-6-one (CID 135464929) is 4-[5-(5-acetylthiophen-2-yl)-3-pyridinyl]-2-methyl-1H-pyrimidin-6-one.
What is the SMILES notation for 4-[5-(5-acetylthiophen-2-yl)-3-pyridinyl]-2-methyl-1H-pyrimidin-6-one?
The canonical SMILES for 4-[5-(5-acetylthiophen-2-yl)-3-pyridinyl]-2-methyl-1H-pyrimidin-6-one is CC(=O)c1ccc(-c2cncc(-c3cc(=O)[nH]c(C)n3)c2)s1.
What is the InChIKey of 4-[5-(5-acetylthiophen-2-yl)-3-pyridinyl]-2-methyl-1H-pyrimidin-6-one?
The InChIKey is JJEVFWWXJPIIAJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13N3O2S/c1-9(20)14-3-4-15(22-14)12-5-11(7-17-8-12)13-6-16(21)19-10(2)18-13/h3-8H,1-2H3,(H,18,19,21).
What are the key properties of 4-[5-(5-acetylthiophen-2-yl)-3-pyridinyl]-2-methyl-1H-pyrimidin-6-one?
4-[5-(5-acetylthiophen-2-yl)-3-pyridinyl]-2-methyl-1H-pyrimidin-6-one has a molecular weight of 311.37 g/mol, XLogP of 3.07, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[5-(5-acetylthiophen-2-yl)-3-pyridinyl]-2-methyl-1H-pyrimidin-6-one is sourced from PubChem (CID 135464929), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).