6-chloro-3-(1,3-thiazol-4-ylmethyl)pyrimidin-4-one

C8H6ClN3OS — CID 114582153

IUPAC6-chloro-3-(1,3-thiazol-4-ylmethyl)pyrimidin-4-one
SMILESO=c1cc(Cl)ncn1Cc1cscn1
InChIInChI=1S/C8H6ClN3OS/c9-7-1-8(13)12(4-10-7)2-6-3-14-5-11-6/h1,3-5H,2H2
InChIKeyNQFPKQNVBWBXAA-UHFFFAOYSA-N
MW227.68 g/mol
LogP1.40
Rot. Bonds2

About 6-chloro-3-(1,3-thiazol-4-ylmethyl)pyrimidin-4-one

6-chloro-3-(1,3-thiazol-4-ylmethyl)pyrimidin-4-one (PubChem CID 114582153) has the molecular formula C8H6ClN3OS and a molecular weight of 227.68 g/mol. Its IUPAC name is 6-chloro-3-(1,3-thiazol-4-ylmethyl)pyrimidin-4-one.

Molecular Properties

Compound Name6-chloro-3-(1,3-thiazol-4-ylmethyl)pyrimidin-4-one
PubChem CID114582153
Molecular FormulaC8H6ClN3OS
Molecular Weight227.68 g/mol
Exact Mass226.99
IUPAC Name6-chloro-3-(1,3-thiazol-4-ylmethyl)pyrimidin-4-one
SMILESO=c1cc(Cl)ncn1Cc1cscn1
InChIInChI=1S/C8H6ClN3OS/c9-7-1-8(13)12(4-10-7)2-6-3-14-5-11-6/h1,3-5H,2H2
InChIKeyNQFPKQNVBWBXAA-UHFFFAOYSA-N
XLogP1.40
TPSA47.78 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500227.68
LogP ≤ 51.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 6-chloro-3-(1,3-thiazol-4-ylmethyl)pyrimidin-4-one?
The IUPAC name of 6-chloro-3-(1,3-thiazol-4-ylmethyl)pyrimidin-4-one (CID 114582153) is 6-chloro-3-(1,3-thiazol-4-ylmethyl)pyrimidin-4-one.
What is the SMILES notation for 6-chloro-3-(1,3-thiazol-4-ylmethyl)pyrimidin-4-one?
The canonical SMILES for 6-chloro-3-(1,3-thiazol-4-ylmethyl)pyrimidin-4-one is O=c1cc(Cl)ncn1Cc1cscn1.
What is the InChIKey of 6-chloro-3-(1,3-thiazol-4-ylmethyl)pyrimidin-4-one?
The InChIKey is NQFPKQNVBWBXAA-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H6ClN3OS/c9-7-1-8(13)12(4-10-7)2-6-3-14-5-11-6/h1,3-5H,2H2.
What are the key properties of 6-chloro-3-(1,3-thiazol-4-ylmethyl)pyrimidin-4-one?
6-chloro-3-(1,3-thiazol-4-ylmethyl)pyrimidin-4-one has a molecular weight of 227.68 g/mol, XLogP of 1.40, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-chloro-3-(1,3-thiazol-4-ylmethyl)pyrimidin-4-one is sourced from PubChem (CID 114582153), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).