3-[(2-chloro-1,3-thiazol-4-yl)methyl]pyrimidin-4-one

C8H6ClN3OS — CID 130552628

IUPAC3-[(2-chloro-1,3-thiazol-4-yl)methyl]pyrimidin-4-one
SMILESO=c1ccncn1Cc1csc(Cl)n1
InChIInChI=1S/C8H6ClN3OS/c9-8-11-6(4-14-8)3-12-5-10-2-1-7(12)13/h1-2,4-5H,3H2
InChIKeyDMDPZSBXIMFJMB-UHFFFAOYSA-N
MW227.68 g/mol
LogP1.40
Rot. Bonds2

About 3-[(2-chloro-1,3-thiazol-4-yl)methyl]pyrimidin-4-one

3-[(2-chloro-1,3-thiazol-4-yl)methyl]pyrimidin-4-one (PubChem CID 130552628) has the molecular formula C8H6ClN3OS and a molecular weight of 227.68 g/mol. Its IUPAC name is 3-[(2-chloro-1,3-thiazol-4-yl)methyl]pyrimidin-4-one.

Molecular Properties

Compound Name3-[(2-chloro-1,3-thiazol-4-yl)methyl]pyrimidin-4-one
PubChem CID130552628
Molecular FormulaC8H6ClN3OS
Molecular Weight227.68 g/mol
Exact Mass226.99
IUPAC Name3-[(2-chloro-1,3-thiazol-4-yl)methyl]pyrimidin-4-one
SMILESO=c1ccncn1Cc1csc(Cl)n1
InChIInChI=1S/C8H6ClN3OS/c9-8-11-6(4-14-8)3-12-5-10-2-1-7(12)13/h1-2,4-5H,3H2
InChIKeyDMDPZSBXIMFJMB-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 3-[(2-chloro-1,3-thiazol-4-yl)methyl]pyrimidin-4-one?
The IUPAC name of 3-[(2-chloro-1,3-thiazol-4-yl)methyl]pyrimidin-4-one (CID 130552628) is 3-[(2-chloro-1,3-thiazol-4-yl)methyl]pyrimidin-4-one.
What is the SMILES notation for 3-[(2-chloro-1,3-thiazol-4-yl)methyl]pyrimidin-4-one?
The canonical SMILES for 3-[(2-chloro-1,3-thiazol-4-yl)methyl]pyrimidin-4-one is O=c1ccncn1Cc1csc(Cl)n1.
What is the InChIKey of 3-[(2-chloro-1,3-thiazol-4-yl)methyl]pyrimidin-4-one?
The InChIKey is DMDPZSBXIMFJMB-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H6ClN3OS/c9-8-11-6(4-14-8)3-12-5-10-2-1-7(12)13/h1-2,4-5H,3H2.
What are the key properties of 3-[(2-chloro-1,3-thiazol-4-yl)methyl]pyrimidin-4-one?
3-[(2-chloro-1,3-thiazol-4-yl)methyl]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 3-[(2-chloro-1,3-thiazol-4-yl)methyl]pyrimidin-4-one is sourced from PubChem (CID 130552628), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).