2-(4-bromo-5-chlorothiophen-2-yl)-4-methyl-1H-pyrimidin-6-one

C9H6BrClN2OS — CID 136683039

IUPAC2-(4-bromo-5-chlorothiophen-2-yl)-4-methyl-1H-pyrimidin-6-one
SMILESCc1cc(=O)[nH]c(-c2cc(Br)c(Cl)s2)n1
InChIInChI=1S/C9H6BrClN2OS/c1-4-2-7(14)13-9(12-4)6-3-5(10)8(11)15-6/h2-3H,1H3,(H,12,13,14)
InChIKeyHSVGSIYVGABZSR-UHFFFAOYSA-N
MW305.58 g/mol
LogP3.22
Rot. Bonds1

About 2-(4-bromo-5-chlorothiophen-2-yl)-4-methyl-1H-pyrimidin-6-one

2-(4-bromo-5-chlorothiophen-2-yl)-4-methyl-1H-pyrimidin-6-one (PubChem CID 136683039) has the molecular formula C9H6BrClN2OS and a molecular weight of 305.58 g/mol. Its IUPAC name is 2-(4-bromo-5-chlorothiophen-2-yl)-4-methyl-1H-pyrimidin-6-one.

Molecular Properties

Compound Name2-(4-bromo-5-chlorothiophen-2-yl)-4-methyl-1H-pyrimidin-6-one
PubChem CID136683039
Molecular FormulaC9H6BrClN2OS
Molecular Weight305.58 g/mol
Exact Mass303.91
IUPAC Name2-(4-bromo-5-chlorothiophen-2-yl)-4-methyl-1H-pyrimidin-6-one
SMILESCc1cc(=O)[nH]c(-c2cc(Br)c(Cl)s2)n1
InChIInChI=1S/C9H6BrClN2OS/c1-4-2-7(14)13-9(12-4)6-3-5(10)8(11)15-6/h2-3H,1H3,(H,12,13,14)
InChIKeyHSVGSIYVGABZSR-UHFFFAOYSA-N
XLogP3.22
TPSA45.75 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.58
LogP ≤ 53.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-(4-bromo-5-chlorothiophen-2-yl)-4-methyl-1H-pyrimidin-6-one?
The IUPAC name of 2-(4-bromo-5-chlorothiophen-2-yl)-4-methyl-1H-pyrimidin-6-one (CID 136683039) is 2-(4-bromo-5-chlorothiophen-2-yl)-4-methyl-1H-pyrimidin-6-one.
What is the SMILES notation for 2-(4-bromo-5-chlorothiophen-2-yl)-4-methyl-1H-pyrimidin-6-one?
The canonical SMILES for 2-(4-bromo-5-chlorothiophen-2-yl)-4-methyl-1H-pyrimidin-6-one is Cc1cc(=O)[nH]c(-c2cc(Br)c(Cl)s2)n1.
What is the InChIKey of 2-(4-bromo-5-chlorothiophen-2-yl)-4-methyl-1H-pyrimidin-6-one?
The InChIKey is HSVGSIYVGABZSR-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H6BrClN2OS/c1-4-2-7(14)13-9(12-4)6-3-5(10)8(11)15-6/h2-3H,1H3,(H,12,13,14).
What are the key properties of 2-(4-bromo-5-chlorothiophen-2-yl)-4-methyl-1H-pyrimidin-6-one?
2-(4-bromo-5-chlorothiophen-2-yl)-4-methyl-1H-pyrimidin-6-one has a molecular weight of 305.58 g/mol, XLogP of 3.22, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-bromo-5-chlorothiophen-2-yl)-4-methyl-1H-pyrimidin-6-one is sourced from PubChem (CID 136683039), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).