5-bromo-3-(5-chloro-3-methylpentyl)-6-methylpyrimidin-4-one

C11H16BrClN2O — CID 66309809

IUPAC5-bromo-3-(5-chloro-3-methylpentyl)-6-methylpyrimidin-4-one
SMILESCc1ncn(CCC(C)CCCl)c(=O)c1Br
InChIInChI=1S/C11H16BrClN2O/c1-8(3-5-13)4-6-15-7-14-9(2)10(12)11(15)16/h7-8H,3-6H2,1-2H3
InChIKeyRQCMQGAAAHIXIP-UHFFFAOYSA-N
MW307.62 g/mol
LogP2.97
Rot. Bonds5

About 5-bromo-3-(5-chloro-3-methylpentyl)-6-methylpyrimidin-4-one

5-bromo-3-(5-chloro-3-methylpentyl)-6-methylpyrimidin-4-one (PubChem CID 66309809) has the molecular formula C11H16BrClN2O and a molecular weight of 307.62 g/mol. Its IUPAC name is 5-bromo-3-(5-chloro-3-methylpentyl)-6-methylpyrimidin-4-one.

Molecular Properties

Compound Name5-bromo-3-(5-chloro-3-methylpentyl)-6-methylpyrimidin-4-one
PubChem CID66309809
Molecular FormulaC11H16BrClN2O
Molecular Weight307.62 g/mol
Exact Mass306.01
IUPAC Name5-bromo-3-(5-chloro-3-methylpentyl)-6-methylpyrimidin-4-one
SMILESCc1ncn(CCC(C)CCCl)c(=O)c1Br
InChIInChI=1S/C11H16BrClN2O/c1-8(3-5-13)4-6-15-7-14-9(2)10(12)11(15)16/h7-8H,3-6H2,1-2H3
InChIKeyRQCMQGAAAHIXIP-UHFFFAOYSA-N
XLogP2.97
TPSA34.89 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.62
LogP ≤ 52.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

Analyze 5-bromo-3-(5-chloro-3-methylpentyl)-6-methylpyrimidin-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 5-bromo-3-(5-chloro-3-methylpentyl)-6-methylpyrimidin-4-one?
The IUPAC name of 5-bromo-3-(5-chloro-3-methylpentyl)-6-methylpyrimidin-4-one (CID 66309809) is 5-bromo-3-(5-chloro-3-methylpentyl)-6-methylpyrimidin-4-one.
What is the SMILES notation for 5-bromo-3-(5-chloro-3-methylpentyl)-6-methylpyrimidin-4-one?
The canonical SMILES for 5-bromo-3-(5-chloro-3-methylpentyl)-6-methylpyrimidin-4-one is Cc1ncn(CCC(C)CCCl)c(=O)c1Br.
What is the InChIKey of 5-bromo-3-(5-chloro-3-methylpentyl)-6-methylpyrimidin-4-one?
The InChIKey is RQCMQGAAAHIXIP-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16BrClN2O/c1-8(3-5-13)4-6-15-7-14-9(2)10(12)11(15)16/h7-8H,3-6H2,1-2H3.
What are the key properties of 5-bromo-3-(5-chloro-3-methylpentyl)-6-methylpyrimidin-4-one?
5-bromo-3-(5-chloro-3-methylpentyl)-6-methylpyrimidin-4-one has a molecular weight of 307.62 g/mol, XLogP of 2.97, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-3-(5-chloro-3-methylpentyl)-6-methylpyrimidin-4-one is sourced from PubChem (CID 66309809), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).