6-chloro-3-(thiophen-2-ylmethyl)pyrimidin-4-one

C9H7ClN2OS — CID 114582425

IUPAC6-chloro-3-(thiophen-2-ylmethyl)pyrimidin-4-one
SMILESO=c1cc(Cl)ncn1Cc1cccs1
InChIInChI=1S/C9H7ClN2OS/c10-8-4-9(13)12(6-11-8)5-7-2-1-3-14-7/h1-4,6H,5H2
InChIKeyAOKBDHUPGOHWJW-UHFFFAOYSA-N
MW226.69 g/mol
LogP2.01
Rot. Bonds2

About 6-chloro-3-(thiophen-2-ylmethyl)pyrimidin-4-one

6-chloro-3-(thiophen-2-ylmethyl)pyrimidin-4-one (PubChem CID 114582425) has the molecular formula C9H7ClN2OS and a molecular weight of 226.69 g/mol. Its IUPAC name is 6-chloro-3-(thiophen-2-ylmethyl)pyrimidin-4-one.

Molecular Properties

Compound Name6-chloro-3-(thiophen-2-ylmethyl)pyrimidin-4-one
PubChem CID114582425
Molecular FormulaC9H7ClN2OS
Molecular Weight226.69 g/mol
Exact Mass226.00
IUPAC Name6-chloro-3-(thiophen-2-ylmethyl)pyrimidin-4-one
SMILESO=c1cc(Cl)ncn1Cc1cccs1
InChIInChI=1S/C9H7ClN2OS/c10-8-4-9(13)12(6-11-8)5-7-2-1-3-14-7/h1-4,6H,5H2
InChIKeyAOKBDHUPGOHWJW-UHFFFAOYSA-N
XLogP2.01
TPSA34.89 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500226.69
LogP ≤ 52.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 6-chloro-3-(thiophen-2-ylmethyl)pyrimidin-4-one?
The IUPAC name of 6-chloro-3-(thiophen-2-ylmethyl)pyrimidin-4-one (CID 114582425) is 6-chloro-3-(thiophen-2-ylmethyl)pyrimidin-4-one.
What is the SMILES notation for 6-chloro-3-(thiophen-2-ylmethyl)pyrimidin-4-one?
The canonical SMILES for 6-chloro-3-(thiophen-2-ylmethyl)pyrimidin-4-one is O=c1cc(Cl)ncn1Cc1cccs1.
What is the InChIKey of 6-chloro-3-(thiophen-2-ylmethyl)pyrimidin-4-one?
The InChIKey is AOKBDHUPGOHWJW-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H7ClN2OS/c10-8-4-9(13)12(6-11-8)5-7-2-1-3-14-7/h1-4,6H,5H2.
What are the key properties of 6-chloro-3-(thiophen-2-ylmethyl)pyrimidin-4-one?
6-chloro-3-(thiophen-2-ylmethyl)pyrimidin-4-one has a molecular weight of 226.69 g/mol, XLogP of 2.01, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-chloro-3-(thiophen-2-ylmethyl)pyrimidin-4-one is sourced from PubChem (CID 114582425), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).