6-chloro-3-[(5-ethylthiophen-2-yl)methyl]-2-methylpyrimidin-4-one

C12H13ClN2OS — CID 114581677

IUPAC6-chloro-3-[(5-ethylthiophen-2-yl)methyl]-2-methylpyrimidin-4-one
SMILESCCc1ccc(Cn2c(C)nc(Cl)cc2=O)s1
InChIInChI=1S/C12H13ClN2OS/c1-3-9-4-5-10(17-9)7-15-8(2)14-11(13)6-12(15)16/h4-6H,3,7H2,1-2H3
InChIKeyCRRNHBCKLZQROS-UHFFFAOYSA-N
MW268.77 g/mol
LogP2.88
Rot. Bonds3

About 6-chloro-3-[(5-ethylthiophen-2-yl)methyl]-2-methylpyrimidin-4-one

6-chloro-3-[(5-ethylthiophen-2-yl)methyl]-2-methylpyrimidin-4-one (PubChem CID 114581677) has the molecular formula C12H13ClN2OS and a molecular weight of 268.77 g/mol. Its IUPAC name is 6-chloro-3-[(5-ethylthiophen-2-yl)methyl]-2-methylpyrimidin-4-one.

Molecular Properties

Compound Name6-chloro-3-[(5-ethylthiophen-2-yl)methyl]-2-methylpyrimidin-4-one
PubChem CID114581677
Molecular FormulaC12H13ClN2OS
Molecular Weight268.77 g/mol
Exact Mass268.04
IUPAC Name6-chloro-3-[(5-ethylthiophen-2-yl)methyl]-2-methylpyrimidin-4-one
SMILESCCc1ccc(Cn2c(C)nc(Cl)cc2=O)s1
InChIInChI=1S/C12H13ClN2OS/c1-3-9-4-5-10(17-9)7-15-8(2)14-11(13)6-12(15)16/h4-6H,3,7H2,1-2H3
InChIKeyCRRNHBCKLZQROS-UHFFFAOYSA-N
XLogP2.88
TPSA34.89 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.77
LogP ≤ 52.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 6-chloro-3-[(5-ethylthiophen-2-yl)methyl]-2-methylpyrimidin-4-one with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 6-chloro-3-[(5-ethylthiophen-2-yl)methyl]-2-methylpyrimidin-4-one?
The IUPAC name of 6-chloro-3-[(5-ethylthiophen-2-yl)methyl]-2-methylpyrimidin-4-one (CID 114581677) is 6-chloro-3-[(5-ethylthiophen-2-yl)methyl]-2-methylpyrimidin-4-one.
What is the SMILES notation for 6-chloro-3-[(5-ethylthiophen-2-yl)methyl]-2-methylpyrimidin-4-one?
The canonical SMILES for 6-chloro-3-[(5-ethylthiophen-2-yl)methyl]-2-methylpyrimidin-4-one is CCc1ccc(Cn2c(C)nc(Cl)cc2=O)s1.
What is the InChIKey of 6-chloro-3-[(5-ethylthiophen-2-yl)methyl]-2-methylpyrimidin-4-one?
The InChIKey is CRRNHBCKLZQROS-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13ClN2OS/c1-3-9-4-5-10(17-9)7-15-8(2)14-11(13)6-12(15)16/h4-6H,3,7H2,1-2H3.
What are the key properties of 6-chloro-3-[(5-ethylthiophen-2-yl)methyl]-2-methylpyrimidin-4-one?
6-chloro-3-[(5-ethylthiophen-2-yl)methyl]-2-methylpyrimidin-4-one has a molecular weight of 268.77 g/mol, XLogP of 2.88, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-chloro-3-[(5-ethylthiophen-2-yl)methyl]-2-methylpyrimidin-4-one is sourced from PubChem (CID 114581677), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).