6-chloro-3-(2-methylidenebutyl)pyrimidin-4-one

C9H11ClN2O — CID 114582376

IUPAC6-chloro-3-(2-methylidenebutyl)pyrimidin-4-one
SMILESC=C(CC)Cn1cnc(Cl)cc1=O
InChIInChI=1S/C9H11ClN2O/c1-3-7(2)5-12-6-11-8(10)4-9(12)13/h4,6H,2-3,5H2,1H3
InChIKeyIJWJNZOYNCPOHU-UHFFFAOYSA-N
MW198.65 g/mol
LogP1.86
Rot. Bonds3

About 6-chloro-3-(2-methylidenebutyl)pyrimidin-4-one

6-chloro-3-(2-methylidenebutyl)pyrimidin-4-one (PubChem CID 114582376) has the molecular formula C9H11ClN2O and a molecular weight of 198.65 g/mol. Its IUPAC name is 6-chloro-3-(2-methylidenebutyl)pyrimidin-4-one.

Molecular Properties

Compound Name6-chloro-3-(2-methylidenebutyl)pyrimidin-4-one
PubChem CID114582376
Molecular FormulaC9H11ClN2O
Molecular Weight198.65 g/mol
Exact Mass198.06
IUPAC Name6-chloro-3-(2-methylidenebutyl)pyrimidin-4-one
SMILESC=C(CC)Cn1cnc(Cl)cc1=O
InChIInChI=1S/C9H11ClN2O/c1-3-7(2)5-12-6-11-8(10)4-9(12)13/h4,6H,2-3,5H2,1H3
InChIKeyIJWJNZOYNCPOHU-UHFFFAOYSA-N
XLogP1.86
TPSA34.89 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500198.65
LogP ≤ 51.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 6-chloro-3-(2-methylidenebutyl)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-Fluoro-3-(2-methylidenebutyl)pyrimidin-4-one
CID 126793836
3,5-Diethylpyrimidin-4-one
CID 89749476
6-Chloro-3-(3-chloro-2-methylprop-2-enyl)pyrimidin-4-one
CID 106439751
3-[(Z)-3-chloro-2-methylprop-2-enyl]pyrimidin-4-one
CID 106440208
6-Chloro-3-hept-6-enylpyrimidin-4-one
CID 107010009
6-Chloro-3-pentan-2-ylpyrimidin-4-one
CID 107885723
6-Chloro-3-(2-methylpropyl)pyrimidin-4-one
CID 112547284
3-(3-Methylbut-3-enyl)pyrimidin-4-one
CID 114447972
6-Chloro-2-methyl-3-(3-methylbut-2-enyl)pyrimidin-4-one
CID 114581623
6-Chloro-2-methyl-3-(2-methylprop-2-enyl)pyrimidin-4-one
CID 114581658
3-But-3-enyl-6-chloro-2-methylpyrimidin-4-one
CID 114581714
6-Chloro-2-methyl-3-pent-4-enylpyrimidin-4-one
CID 114581760

Frequently Asked Questions

What is the IUPAC name of 6-chloro-3-(2-methylidenebutyl)pyrimidin-4-one?
The IUPAC name of 6-chloro-3-(2-methylidenebutyl)pyrimidin-4-one (CID 114582376) is 6-chloro-3-(2-methylidenebutyl)pyrimidin-4-one.
What is the SMILES notation for 6-chloro-3-(2-methylidenebutyl)pyrimidin-4-one?
The canonical SMILES for 6-chloro-3-(2-methylidenebutyl)pyrimidin-4-one is C=C(CC)Cn1cnc(Cl)cc1=O.
What is the InChIKey of 6-chloro-3-(2-methylidenebutyl)pyrimidin-4-one?
The InChIKey is IJWJNZOYNCPOHU-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H11ClN2O/c1-3-7(2)5-12-6-11-8(10)4-9(12)13/h4,6H,2-3,5H2,1H3.
What are the key properties of 6-chloro-3-(2-methylidenebutyl)pyrimidin-4-one?
6-chloro-3-(2-methylidenebutyl)pyrimidin-4-one has a molecular weight of 198.65 g/mol, XLogP of 1.86, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-chloro-3-(2-methylidenebutyl)pyrimidin-4-one is sourced from PubChem (CID 114582376), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).