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

C8H7N3OS — CID 115696912

IUPAC3-(1,3-thiazol-4-ylmethyl)pyrimidin-4-one
SMILESO=c1ccncn1Cc1cscn1
InChIInChI=1S/C8H7N3OS/c12-8-1-2-9-5-11(8)3-7-4-13-6-10-7/h1-2,4-6H,3H2
InChIKeyPKFLIUDTFQUEEE-UHFFFAOYSA-N
MW193.23 g/mol
LogP0.75
Rot. Bonds2

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

3-(1,3-thiazol-4-ylmethyl)pyrimidin-4-one (PubChem CID 115696912) has the molecular formula C8H7N3OS and a molecular weight of 193.23 g/mol. Its IUPAC name is 3-(1,3-thiazol-4-ylmethyl)pyrimidin-4-one.

Molecular Properties

Compound Name3-(1,3-thiazol-4-ylmethyl)pyrimidin-4-one
PubChem CID115696912
Molecular FormulaC8H7N3OS
Molecular Weight193.23 g/mol
Exact Mass193.03
IUPAC Name3-(1,3-thiazol-4-ylmethyl)pyrimidin-4-one
SMILESO=c1ccncn1Cc1cscn1
InChIInChI=1S/C8H7N3OS/c12-8-1-2-9-5-11(8)3-7-4-13-6-10-7/h1-2,4-6H,3H2
InChIKeyPKFLIUDTFQUEEE-UHFFFAOYSA-N
XLogP0.75
TPSA47.78 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500193.23
LogP ≤ 50.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-(1,3-thiazol-4-ylmethyl)pyrimidin-4-one?
The IUPAC name of 3-(1,3-thiazol-4-ylmethyl)pyrimidin-4-one (CID 115696912) is 3-(1,3-thiazol-4-ylmethyl)pyrimidin-4-one.
What is the SMILES notation for 3-(1,3-thiazol-4-ylmethyl)pyrimidin-4-one?
The canonical SMILES for 3-(1,3-thiazol-4-ylmethyl)pyrimidin-4-one is O=c1ccncn1Cc1cscn1.
What is the InChIKey of 3-(1,3-thiazol-4-ylmethyl)pyrimidin-4-one?
The InChIKey is PKFLIUDTFQUEEE-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H7N3OS/c12-8-1-2-9-5-11(8)3-7-4-13-6-10-7/h1-2,4-6H,3H2.
What are the key properties of 3-(1,3-thiazol-4-ylmethyl)pyrimidin-4-one?
3-(1,3-thiazol-4-ylmethyl)pyrimidin-4-one has a molecular weight of 193.23 g/mol, XLogP of 0.75, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1,3-thiazol-4-ylmethyl)pyrimidin-4-one is sourced from PubChem (CID 115696912), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).