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

C11H11ClN2OS — CID 114582104

IUPAC6-chloro-3-[(5-ethylthiophen-2-yl)methyl]pyrimidin-4-one
SMILESCCc1ccc(Cn2cnc(Cl)cc2=O)s1
InChIInChI=1S/C11H11ClN2OS/c1-2-8-3-4-9(16-8)6-14-7-13-10(12)5-11(14)15/h3-5,7H,2,6H2,1H3
InChIKeyNVQSQIWQCPKXNV-UHFFFAOYSA-N
MW254.74 g/mol
LogP2.57
Rot. Bonds3

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

6-chloro-3-[(5-ethylthiophen-2-yl)methyl]pyrimidin-4-one (PubChem CID 114582104) has the molecular formula C11H11ClN2OS and a molecular weight of 254.74 g/mol. Its IUPAC name is 6-chloro-3-[(5-ethylthiophen-2-yl)methyl]pyrimidin-4-one.

Molecular Properties

Compound Name6-chloro-3-[(5-ethylthiophen-2-yl)methyl]pyrimidin-4-one
PubChem CID114582104
Molecular FormulaC11H11ClN2OS
Molecular Weight254.74 g/mol
Exact Mass254.03
IUPAC Name6-chloro-3-[(5-ethylthiophen-2-yl)methyl]pyrimidin-4-one
SMILESCCc1ccc(Cn2cnc(Cl)cc2=O)s1
InChIInChI=1S/C11H11ClN2OS/c1-2-8-3-4-9(16-8)6-14-7-13-10(12)5-11(14)15/h3-5,7H,2,6H2,1H3
InChIKeyNVQSQIWQCPKXNV-UHFFFAOYSA-N
XLogP2.57
TPSA34.89 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.74
LogP ≤ 52.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 6-chloro-3-[(5-ethylthiophen-2-yl)methyl]pyrimidin-4-one?
The IUPAC name of 6-chloro-3-[(5-ethylthiophen-2-yl)methyl]pyrimidin-4-one (CID 114582104) is 6-chloro-3-[(5-ethylthiophen-2-yl)methyl]pyrimidin-4-one.
What is the SMILES notation for 6-chloro-3-[(5-ethylthiophen-2-yl)methyl]pyrimidin-4-one?
The canonical SMILES for 6-chloro-3-[(5-ethylthiophen-2-yl)methyl]pyrimidin-4-one is CCc1ccc(Cn2cnc(Cl)cc2=O)s1.
What is the InChIKey of 6-chloro-3-[(5-ethylthiophen-2-yl)methyl]pyrimidin-4-one?
The InChIKey is NVQSQIWQCPKXNV-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11ClN2OS/c1-2-8-3-4-9(16-8)6-14-7-13-10(12)5-11(14)15/h3-5,7H,2,6H2,1H3.
What are the key properties of 6-chloro-3-[(5-ethylthiophen-2-yl)methyl]pyrimidin-4-one?
6-chloro-3-[(5-ethylthiophen-2-yl)methyl]pyrimidin-4-one has a molecular weight of 254.74 g/mol, XLogP of 2.57, 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]pyrimidin-4-one is sourced from PubChem (CID 114582104), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).