2-[2-(2-bromophenyl)-2-oxoethyl]sulfanyl-1H-pyrimidin-6-one

C12H9BrN2O2S — CID 2414928

IUPAC2-[2-(2-bromophenyl)-2-oxoethyl]sulfanyl-1H-pyrimidin-6-one
SMILESO=C(CSc1nccc(=O)[nH]1)c1ccccc1Br
InChIInChI=1S/C12H9BrN2O2S/c13-9-4-2-1-3-8(9)10(16)7-18-12-14-6-5-11(17)15-12/h1-6H,7H2,(H,14,15,17)
InChIKeyBVCRIZDNKMWBHL-UHFFFAOYSA-N
MW325.19 g/mol
LogP2.51
Rot. Bonds4

About 2-[2-(2-bromophenyl)-2-oxoethyl]sulfanyl-1H-pyrimidin-6-one

2-[2-(2-bromophenyl)-2-oxoethyl]sulfanyl-1H-pyrimidin-6-one (PubChem CID 2414928) has the molecular formula C12H9BrN2O2S and a molecular weight of 325.19 g/mol. Its IUPAC name is 2-[2-(2-bromophenyl)-2-oxoethyl]sulfanyl-1H-pyrimidin-6-one.

Molecular Properties

Compound Name2-[2-(2-bromophenyl)-2-oxoethyl]sulfanyl-1H-pyrimidin-6-one
PubChem CID2414928
Molecular FormulaC12H9BrN2O2S
Molecular Weight325.19 g/mol
Exact Mass323.96
IUPAC Name2-[2-(2-bromophenyl)-2-oxoethyl]sulfanyl-1H-pyrimidin-6-one
SMILESO=C(CSc1nccc(=O)[nH]1)c1ccccc1Br
InChIInChI=1S/C12H9BrN2O2S/c13-9-4-2-1-3-8(9)10(16)7-18-12-14-6-5-11(17)15-12/h1-6H,7H2,(H,14,15,17)
InChIKeyBVCRIZDNKMWBHL-UHFFFAOYSA-N
XLogP2.51
TPSA62.82 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.19
LogP ≤ 52.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 2-[2-(2-bromophenyl)-2-oxoethyl]sulfanyl-1H-pyrimidin-6-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-[2-(2-bromophenyl)-2-oxoethyl]sulfanyl-1H-pyrimidin-6-one?
The IUPAC name of 2-[2-(2-bromophenyl)-2-oxoethyl]sulfanyl-1H-pyrimidin-6-one (CID 2414928) is 2-[2-(2-bromophenyl)-2-oxoethyl]sulfanyl-1H-pyrimidin-6-one.
What is the SMILES notation for 2-[2-(2-bromophenyl)-2-oxoethyl]sulfanyl-1H-pyrimidin-6-one?
The canonical SMILES for 2-[2-(2-bromophenyl)-2-oxoethyl]sulfanyl-1H-pyrimidin-6-one is O=C(CSc1nccc(=O)[nH]1)c1ccccc1Br.
What is the InChIKey of 2-[2-(2-bromophenyl)-2-oxoethyl]sulfanyl-1H-pyrimidin-6-one?
The InChIKey is BVCRIZDNKMWBHL-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H9BrN2O2S/c13-9-4-2-1-3-8(9)10(16)7-18-12-14-6-5-11(17)15-12/h1-6H,7H2,(H,14,15,17).
What are the key properties of 2-[2-(2-bromophenyl)-2-oxoethyl]sulfanyl-1H-pyrimidin-6-one?
2-[2-(2-bromophenyl)-2-oxoethyl]sulfanyl-1H-pyrimidin-6-one has a molecular weight of 325.19 g/mol, XLogP of 2.51, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(2-bromophenyl)-2-oxoethyl]sulfanyl-1H-pyrimidin-6-one is sourced from PubChem (CID 2414928), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).