5-bromo-6-chloro-3-(1,3-thiazol-5-ylmethyl)pyrimidin-4-one

C8H5BrClN3OS — CID 114583726

IUPAC5-bromo-6-chloro-3-(1,3-thiazol-5-ylmethyl)pyrimidin-4-one
SMILESO=c1c(Br)c(Cl)ncn1Cc1cncs1
InChIInChI=1S/C8H5BrClN3OS/c9-6-7(10)12-3-13(8(6)14)2-5-1-11-4-15-5/h1,3-4H,2H2
InChIKeyRKGFAUGJXALLPO-UHFFFAOYSA-N
MW306.57 g/mol
LogP2.16
Rot. Bonds2

About 5-bromo-6-chloro-3-(1,3-thiazol-5-ylmethyl)pyrimidin-4-one

5-bromo-6-chloro-3-(1,3-thiazol-5-ylmethyl)pyrimidin-4-one (PubChem CID 114583726) has the molecular formula C8H5BrClN3OS and a molecular weight of 306.57 g/mol. Its IUPAC name is 5-bromo-6-chloro-3-(1,3-thiazol-5-ylmethyl)pyrimidin-4-one.

Molecular Properties

Compound Name5-bromo-6-chloro-3-(1,3-thiazol-5-ylmethyl)pyrimidin-4-one
PubChem CID114583726
Molecular FormulaC8H5BrClN3OS
Molecular Weight306.57 g/mol
Exact Mass304.90
IUPAC Name5-bromo-6-chloro-3-(1,3-thiazol-5-ylmethyl)pyrimidin-4-one
SMILESO=c1c(Br)c(Cl)ncn1Cc1cncs1
InChIInChI=1S/C8H5BrClN3OS/c9-6-7(10)12-3-13(8(6)14)2-5-1-11-4-15-5/h1,3-4H,2H2
InChIKeyRKGFAUGJXALLPO-UHFFFAOYSA-N
XLogP2.16
TPSA47.78 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.57
LogP ≤ 52.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 5-bromo-6-chloro-3-(1,3-thiazol-5-ylmethyl)pyrimidin-4-one?
The IUPAC name of 5-bromo-6-chloro-3-(1,3-thiazol-5-ylmethyl)pyrimidin-4-one (CID 114583726) is 5-bromo-6-chloro-3-(1,3-thiazol-5-ylmethyl)pyrimidin-4-one.
What is the SMILES notation for 5-bromo-6-chloro-3-(1,3-thiazol-5-ylmethyl)pyrimidin-4-one?
The canonical SMILES for 5-bromo-6-chloro-3-(1,3-thiazol-5-ylmethyl)pyrimidin-4-one is O=c1c(Br)c(Cl)ncn1Cc1cncs1.
What is the InChIKey of 5-bromo-6-chloro-3-(1,3-thiazol-5-ylmethyl)pyrimidin-4-one?
The InChIKey is RKGFAUGJXALLPO-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H5BrClN3OS/c9-6-7(10)12-3-13(8(6)14)2-5-1-11-4-15-5/h1,3-4H,2H2.
What are the key properties of 5-bromo-6-chloro-3-(1,3-thiazol-5-ylmethyl)pyrimidin-4-one?
5-bromo-6-chloro-3-(1,3-thiazol-5-ylmethyl)pyrimidin-4-one has a molecular weight of 306.57 g/mol, XLogP of 2.16, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-6-chloro-3-(1,3-thiazol-5-ylmethyl)pyrimidin-4-one is sourced from PubChem (CID 114583726), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).