5-bromo-2-methyl-3-(1,3-thiazol-4-ylmethyl)pyrimidin-4-one

C9H8BrN3OS — CID 66310501

IUPAC5-bromo-2-methyl-3-(1,3-thiazol-4-ylmethyl)pyrimidin-4-one
SMILESCc1ncc(Br)c(=O)n1Cc1cscn1
InChIInChI=1S/C9H8BrN3OS/c1-6-11-2-8(10)9(14)13(6)3-7-4-15-5-12-7/h2,4-5H,3H2,1H3
InChIKeyDZBKEBFCTORBSB-UHFFFAOYSA-N
MW286.15 g/mol
LogP1.82
Rot. Bonds2

About 5-bromo-2-methyl-3-(1,3-thiazol-4-ylmethyl)pyrimidin-4-one

5-bromo-2-methyl-3-(1,3-thiazol-4-ylmethyl)pyrimidin-4-one (PubChem CID 66310501) has the molecular formula C9H8BrN3OS and a molecular weight of 286.15 g/mol. Its IUPAC name is 5-bromo-2-methyl-3-(1,3-thiazol-4-ylmethyl)pyrimidin-4-one.

Molecular Properties

Compound Name5-bromo-2-methyl-3-(1,3-thiazol-4-ylmethyl)pyrimidin-4-one
PubChem CID66310501
Molecular FormulaC9H8BrN3OS
Molecular Weight286.15 g/mol
Exact Mass284.96
IUPAC Name5-bromo-2-methyl-3-(1,3-thiazol-4-ylmethyl)pyrimidin-4-one
SMILESCc1ncc(Br)c(=O)n1Cc1cscn1
InChIInChI=1S/C9H8BrN3OS/c1-6-11-2-8(10)9(14)13(6)3-7-4-15-5-12-7/h2,4-5H,3H2,1H3
InChIKeyDZBKEBFCTORBSB-UHFFFAOYSA-N
XLogP1.82
TPSA47.78 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.15
LogP ≤ 51.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 5-bromo-2-methyl-3-(1,3-thiazol-4-ylmethyl)pyrimidin-4-one?
The IUPAC name of 5-bromo-2-methyl-3-(1,3-thiazol-4-ylmethyl)pyrimidin-4-one (CID 66310501) is 5-bromo-2-methyl-3-(1,3-thiazol-4-ylmethyl)pyrimidin-4-one.
What is the SMILES notation for 5-bromo-2-methyl-3-(1,3-thiazol-4-ylmethyl)pyrimidin-4-one?
The canonical SMILES for 5-bromo-2-methyl-3-(1,3-thiazol-4-ylmethyl)pyrimidin-4-one is Cc1ncc(Br)c(=O)n1Cc1cscn1.
What is the InChIKey of 5-bromo-2-methyl-3-(1,3-thiazol-4-ylmethyl)pyrimidin-4-one?
The InChIKey is DZBKEBFCTORBSB-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H8BrN3OS/c1-6-11-2-8(10)9(14)13(6)3-7-4-15-5-12-7/h2,4-5H,3H2,1H3.
What are the key properties of 5-bromo-2-methyl-3-(1,3-thiazol-4-ylmethyl)pyrimidin-4-one?
5-bromo-2-methyl-3-(1,3-thiazol-4-ylmethyl)pyrimidin-4-one has a molecular weight of 286.15 g/mol, XLogP of 1.82, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-2-methyl-3-(1,3-thiazol-4-ylmethyl)pyrimidin-4-one is sourced from PubChem (CID 66310501), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).