2-(2-bromo-5-chlorophenyl)-3,5,7,8-tetrahydropyrano[4,3-d]pyrimidin-4-one

C13H10BrClN2O2 — CID 136696485

IUPAC2-(2-bromo-5-chlorophenyl)-3,5,7,8-tetrahydropyrano[4,3-d]pyrimidin-4-one
SMILESO=c1[nH]c(-c2cc(Cl)ccc2Br)nc2c1COCC2
InChIInChI=1S/C13H10BrClN2O2/c14-10-2-1-7(15)5-8(10)12-16-11-3-4-19-6-9(11)13(18)17-12/h1-2,5H,3-4,6H2,(H,16,17,18)
InChIKeyMSBOJSXYFHPFSQ-UHFFFAOYSA-N
MW341.59 g/mol
LogP2.93
Rot. Bonds1

About 2-(2-bromo-5-chlorophenyl)-3,5,7,8-tetrahydropyrano[4,3-d]pyrimidin-4-one

2-(2-bromo-5-chlorophenyl)-3,5,7,8-tetrahydropyrano[4,3-d]pyrimidin-4-one (PubChem CID 136696485) has the molecular formula C13H10BrClN2O2 and a molecular weight of 341.59 g/mol. Its IUPAC name is 2-(2-bromo-5-chlorophenyl)-3,5,7,8-tetrahydropyrano[4,3-d]pyrimidin-4-one.

Molecular Properties

Compound Name2-(2-bromo-5-chlorophenyl)-3,5,7,8-tetrahydropyrano[4,3-d]pyrimidin-4-one
PubChem CID136696485
Molecular FormulaC13H10BrClN2O2
Molecular Weight341.59 g/mol
Exact Mass339.96
IUPAC Name2-(2-bromo-5-chlorophenyl)-3,5,7,8-tetrahydropyrano[4,3-d]pyrimidin-4-one
SMILESO=c1[nH]c(-c2cc(Cl)ccc2Br)nc2c1COCC2
InChIInChI=1S/C13H10BrClN2O2/c14-10-2-1-7(15)5-8(10)12-16-11-3-4-19-6-9(11)13(18)17-12/h1-2,5H,3-4,6H2,(H,16,17,18)
InChIKeyMSBOJSXYFHPFSQ-UHFFFAOYSA-N
XLogP2.93
TPSA54.98 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.59
LogP ≤ 52.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 2-(2-bromo-5-chlorophenyl)-3,5,7,8-tetrahydropyrano[4,3-d]pyrimidin-4-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-bromo-5-chlorophenyl)-3,5,7,8-tetrahydropyrano[4,3-d]pyrimidin-4-one?
The IUPAC name of 2-(2-bromo-5-chlorophenyl)-3,5,7,8-tetrahydropyrano[4,3-d]pyrimidin-4-one (CID 136696485) is 2-(2-bromo-5-chlorophenyl)-3,5,7,8-tetrahydropyrano[4,3-d]pyrimidin-4-one.
What is the SMILES notation for 2-(2-bromo-5-chlorophenyl)-3,5,7,8-tetrahydropyrano[4,3-d]pyrimidin-4-one?
The canonical SMILES for 2-(2-bromo-5-chlorophenyl)-3,5,7,8-tetrahydropyrano[4,3-d]pyrimidin-4-one is O=c1[nH]c(-c2cc(Cl)ccc2Br)nc2c1COCC2.
What is the InChIKey of 2-(2-bromo-5-chlorophenyl)-3,5,7,8-tetrahydropyrano[4,3-d]pyrimidin-4-one?
The InChIKey is MSBOJSXYFHPFSQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H10BrClN2O2/c14-10-2-1-7(15)5-8(10)12-16-11-3-4-19-6-9(11)13(18)17-12/h1-2,5H,3-4,6H2,(H,16,17,18).
What are the key properties of 2-(2-bromo-5-chlorophenyl)-3,5,7,8-tetrahydropyrano[4,3-d]pyrimidin-4-one?
2-(2-bromo-5-chlorophenyl)-3,5,7,8-tetrahydropyrano[4,3-d]pyrimidin-4-one has a molecular weight of 341.59 g/mol, XLogP of 2.93, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-bromo-5-chlorophenyl)-3,5,7,8-tetrahydropyrano[4,3-d]pyrimidin-4-one is sourced from PubChem (CID 136696485), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).