4-(4-methyl-6-thiophen-2-ylpyrimidin-2-yl)butan-2-one

C13H14N2OS — CID 116895472

IUPAC4-(4-methyl-6-thiophen-2-ylpyrimidin-2-yl)butan-2-one
SMILESCC(=O)CCc1nc(C)cc(-c2cccs2)n1
InChIInChI=1S/C13H14N2OS/c1-9-8-11(12-4-3-7-17-12)15-13(14-9)6-5-10(2)16/h3-4,7-8H,5-6H2,1-2H3
InChIKeyRREUBNJUOMRTRC-UHFFFAOYSA-N
MW246.34 g/mol
LogP3.04
Rot. Bonds4

About 4-(4-methyl-6-thiophen-2-ylpyrimidin-2-yl)butan-2-one

4-(4-methyl-6-thiophen-2-ylpyrimidin-2-yl)butan-2-one (PubChem CID 116895472) has the molecular formula C13H14N2OS and a molecular weight of 246.34 g/mol. Its IUPAC name is 4-(4-methyl-6-thiophen-2-ylpyrimidin-2-yl)butan-2-one.

Molecular Properties

Compound Name4-(4-methyl-6-thiophen-2-ylpyrimidin-2-yl)butan-2-one
PubChem CID116895472
Molecular FormulaC13H14N2OS
Molecular Weight246.34 g/mol
Exact Mass246.08
IUPAC Name4-(4-methyl-6-thiophen-2-ylpyrimidin-2-yl)butan-2-one
SMILESCC(=O)CCc1nc(C)cc(-c2cccs2)n1
InChIInChI=1S/C13H14N2OS/c1-9-8-11(12-4-3-7-17-12)15-13(14-9)6-5-10(2)16/h3-4,7-8H,5-6H2,1-2H3
InChIKeyRREUBNJUOMRTRC-UHFFFAOYSA-N
XLogP3.04
TPSA42.85 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.34
LogP ≤ 53.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 4-(4-methyl-6-thiophen-2-ylpyrimidin-2-yl)butan-2-one 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

methyl 2-(4-methyl-6-thiophen-2-ylpyrimidin-2-yl)acetate
CID 116895161
3-(4-methyl-6-thiophen-2-ylpyrimidin-2-yl)sulfanylpropanoic acid
CID 82192387
2,4-dimethyl-6-thiophen-2-ylpyrimidine
CID 15626100
4-methyl-2-methylsulfanyl-6-thiophen-2-ylpyrimidine
CID 10889503
1-(4-thiophen-2-yl-1,3-thiazol-2-yl)propan-2-one
CID 116966409
3-(4-methyl-6-pyridin-4-ylpyrimidin-2-yl)propanoic acid
CID 116894124
N-(4,6-dithiophen-2-ylpyrimidin-2-yl)propanamide
CID 50940930
3-(4-methyl-6-thiophen-2-ylpyrimidin-2-yl)butan-1-amine
CID 116892964
1-(2-methyl-6-thiophen-2-yl-3-pyridinyl)ethanone
CID 66490371
2,3-dimethyl-6-thiophen-2-ylpyridine-4-carboxamide
CID 154466678
ethyl 2-bromo-3-hydroxy-6-thiophen-2-ylpyridine-4-carboxylate
CID 87562816
3-[4-(4-chlorophenyl)-6-methylpyrimidin-2-yl]propanoic acid
CID 98020477

Frequently Asked Questions

What is the IUPAC name of 4-(4-methyl-6-thiophen-2-ylpyrimidin-2-yl)butan-2-one?
The IUPAC name of 4-(4-methyl-6-thiophen-2-ylpyrimidin-2-yl)butan-2-one (CID 116895472) is 4-(4-methyl-6-thiophen-2-ylpyrimidin-2-yl)butan-2-one.
What is the SMILES notation for 4-(4-methyl-6-thiophen-2-ylpyrimidin-2-yl)butan-2-one?
The canonical SMILES for 4-(4-methyl-6-thiophen-2-ylpyrimidin-2-yl)butan-2-one is CC(=O)CCc1nc(C)cc(-c2cccs2)n1.
What is the InChIKey of 4-(4-methyl-6-thiophen-2-ylpyrimidin-2-yl)butan-2-one?
The InChIKey is RREUBNJUOMRTRC-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14N2OS/c1-9-8-11(12-4-3-7-17-12)15-13(14-9)6-5-10(2)16/h3-4,7-8H,5-6H2,1-2H3.
What are the key properties of 4-(4-methyl-6-thiophen-2-ylpyrimidin-2-yl)butan-2-one?
4-(4-methyl-6-thiophen-2-ylpyrimidin-2-yl)butan-2-one has a molecular weight of 246.34 g/mol, XLogP of 3.04, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-methyl-6-thiophen-2-ylpyrimidin-2-yl)butan-2-one is sourced from PubChem (CID 116895472), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).