2-(2-acetyl-5-bromophenyl)sulfanyl-1H-pyrimidin-6-one

C12H9BrN2O2S — CID 82972385

IUPAC2-(2-acetyl-5-bromophenyl)sulfanyl-1H-pyrimidin-6-one
SMILESCC(=O)c1ccc(Br)cc1Sc1nccc(=O)[nH]1
InChIInChI=1S/C12H9BrN2O2S/c1-7(16)9-3-2-8(13)6-10(9)18-12-14-5-4-11(17)15-12/h2-6H,1H3,(H,14,15,17)
InChIKeyHNOWJOCMGWYNDX-UHFFFAOYSA-N
MW325.19 g/mol
LogP2.89
Rot. Bonds3

About 2-(2-acetyl-5-bromophenyl)sulfanyl-1H-pyrimidin-6-one

2-(2-acetyl-5-bromophenyl)sulfanyl-1H-pyrimidin-6-one (PubChem CID 82972385) has the molecular formula C12H9BrN2O2S and a molecular weight of 325.19 g/mol. Its IUPAC name is 2-(2-acetyl-5-bromophenyl)sulfanyl-1H-pyrimidin-6-one.

Molecular Properties

Compound Name2-(2-acetyl-5-bromophenyl)sulfanyl-1H-pyrimidin-6-one
PubChem CID82972385
Molecular FormulaC12H9BrN2O2S
Molecular Weight325.19 g/mol
Exact Mass323.96
IUPAC Name2-(2-acetyl-5-bromophenyl)sulfanyl-1H-pyrimidin-6-one
SMILESCC(=O)c1ccc(Br)cc1Sc1nccc(=O)[nH]1
InChIInChI=1S/C12H9BrN2O2S/c1-7(16)9-3-2-8(13)6-10(9)18-12-14-5-4-11(17)15-12/h2-6H,1H3,(H,14,15,17)
InChIKeyHNOWJOCMGWYNDX-UHFFFAOYSA-N
XLogP2.89
TPSA62.82 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.19
LogP ≤ 52.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-(2-acetyl-5-bromophenyl)sulfanyl-1H-pyrimidin-6-one?
The IUPAC name of 2-(2-acetyl-5-bromophenyl)sulfanyl-1H-pyrimidin-6-one (CID 82972385) is 2-(2-acetyl-5-bromophenyl)sulfanyl-1H-pyrimidin-6-one.
What is the SMILES notation for 2-(2-acetyl-5-bromophenyl)sulfanyl-1H-pyrimidin-6-one?
The canonical SMILES for 2-(2-acetyl-5-bromophenyl)sulfanyl-1H-pyrimidin-6-one is CC(=O)c1ccc(Br)cc1Sc1nccc(=O)[nH]1.
What is the InChIKey of 2-(2-acetyl-5-bromophenyl)sulfanyl-1H-pyrimidin-6-one?
The InChIKey is HNOWJOCMGWYNDX-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H9BrN2O2S/c1-7(16)9-3-2-8(13)6-10(9)18-12-14-5-4-11(17)15-12/h2-6H,1H3,(H,14,15,17).
What are the key properties of 2-(2-acetyl-5-bromophenyl)sulfanyl-1H-pyrimidin-6-one?
2-(2-acetyl-5-bromophenyl)sulfanyl-1H-pyrimidin-6-one has a molecular weight of 325.19 g/mol, XLogP of 2.89, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-acetyl-5-bromophenyl)sulfanyl-1H-pyrimidin-6-one is sourced from PubChem (CID 82972385), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).