5-bromo-6-chloro-3-(3-ethylsulfanylpropyl)pyrimidin-4-one

C9H12BrClN2OS — CID 114583590

IUPAC5-bromo-6-chloro-3-(3-ethylsulfanylpropyl)pyrimidin-4-one
SMILESCCSCCCn1cnc(Cl)c(Br)c1=O
InChIInChI=1S/C9H12BrClN2OS/c1-2-15-5-3-4-13-6-12-8(11)7(10)9(13)14/h6H,2-5H2,1H3
InChIKeyFKBMLMHNNUTWFQ-UHFFFAOYSA-N
MW311.63 g/mol
LogP2.80
Rot. Bonds5

About 5-bromo-6-chloro-3-(3-ethylsulfanylpropyl)pyrimidin-4-one

5-bromo-6-chloro-3-(3-ethylsulfanylpropyl)pyrimidin-4-one (PubChem CID 114583590) has the molecular formula C9H12BrClN2OS and a molecular weight of 311.63 g/mol. Its IUPAC name is 5-bromo-6-chloro-3-(3-ethylsulfanylpropyl)pyrimidin-4-one.

Molecular Properties

Compound Name5-bromo-6-chloro-3-(3-ethylsulfanylpropyl)pyrimidin-4-one
PubChem CID114583590
Molecular FormulaC9H12BrClN2OS
Molecular Weight311.63 g/mol
Exact Mass309.95
IUPAC Name5-bromo-6-chloro-3-(3-ethylsulfanylpropyl)pyrimidin-4-one
SMILESCCSCCCn1cnc(Cl)c(Br)c1=O
InChIInChI=1S/C9H12BrClN2OS/c1-2-15-5-3-4-13-6-12-8(11)7(10)9(13)14/h6H,2-5H2,1H3
InChIKeyFKBMLMHNNUTWFQ-UHFFFAOYSA-N
XLogP2.80
TPSA34.89 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.63
LogP ≤ 52.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 5-bromo-6-chloro-3-(3-ethylsulfanylpropyl)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

Related Compounds

5-Bromo-6-chloro-3-(2-propan-2-ylsulfonylethyl)pyrimidin-4-one
CID 106728649
5-Bromo-6-chloro-3-(2-propylsulfonylethyl)pyrimidin-4-one
CID 106728650
5-Bromo-3-(2-tert-butylsulfonylethyl)-6-chloropyrimidin-4-one
CID 113870573
6-Chloro-3-(3-methylsulfanylpropyl)pyrimidin-4-one
CID 114582127
6-Chloro-3-(3-ethylsulfanylpropyl)pyrimidin-4-one
CID 114582301
5,6-Dichloro-3-(3-methylsulfanylpropyl)pyrimidin-4-one
CID 114582995
5,6-Dichloro-3-(3-ethylsulfanylpropyl)pyrimidin-4-one
CID 114583163
5-Bromo-6-chloro-3-(3-methylsulfonylpropyl)pyrimidin-4-one
CID 114583313
5-Bromo-6-chloro-3-(3-methylsulfanylpropyl)pyrimidin-4-one
CID 114583421
5-Bromo-6-chloro-3-(2-methylsulfonylethyl)pyrimidin-4-one
CID 114583449
5-Bromo-6-chloro-3-(3-ethylsulfonylpropyl)pyrimidin-4-one
CID 114583518
5-Bromo-6-chloro-3-(2-ethylsulfonylethyl)pyrimidin-4-one
CID 114583568

Frequently Asked Questions

What is the IUPAC name of 5-bromo-6-chloro-3-(3-ethylsulfanylpropyl)pyrimidin-4-one?
The IUPAC name of 5-bromo-6-chloro-3-(3-ethylsulfanylpropyl)pyrimidin-4-one (CID 114583590) is 5-bromo-6-chloro-3-(3-ethylsulfanylpropyl)pyrimidin-4-one.
What is the SMILES notation for 5-bromo-6-chloro-3-(3-ethylsulfanylpropyl)pyrimidin-4-one?
The canonical SMILES for 5-bromo-6-chloro-3-(3-ethylsulfanylpropyl)pyrimidin-4-one is CCSCCCn1cnc(Cl)c(Br)c1=O.
What is the InChIKey of 5-bromo-6-chloro-3-(3-ethylsulfanylpropyl)pyrimidin-4-one?
The InChIKey is FKBMLMHNNUTWFQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12BrClN2OS/c1-2-15-5-3-4-13-6-12-8(11)7(10)9(13)14/h6H,2-5H2,1H3.
What are the key properties of 5-bromo-6-chloro-3-(3-ethylsulfanylpropyl)pyrimidin-4-one?
5-bromo-6-chloro-3-(3-ethylsulfanylpropyl)pyrimidin-4-one has a molecular weight of 311.63 g/mol, XLogP of 2.80, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-6-chloro-3-(3-ethylsulfanylpropyl)pyrimidin-4-one is sourced from PubChem (CID 114583590), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).