6-chloro-3-(3,3-dimethylbutyl)-2-methylpyrimidin-4-one

C11H17ClN2O — CID 114581738

IUPAC6-chloro-3-(3,3-dimethylbutyl)-2-methylpyrimidin-4-one
SMILESCc1nc(Cl)cc(=O)n1CCC(C)(C)C
InChIInChI=1S/C11H17ClN2O/c1-8-13-9(12)7-10(15)14(8)6-5-11(2,3)4/h7H,5-6H2,1-4H3
InChIKeyBXFUGUHZILENDB-UHFFFAOYSA-N
MW228.72 g/mol
LogP2.64
Rot. Bonds2

About 6-chloro-3-(3,3-dimethylbutyl)-2-methylpyrimidin-4-one

6-chloro-3-(3,3-dimethylbutyl)-2-methylpyrimidin-4-one (PubChem CID 114581738) has the molecular formula C11H17ClN2O and a molecular weight of 228.72 g/mol. Its IUPAC name is 6-chloro-3-(3,3-dimethylbutyl)-2-methylpyrimidin-4-one.

Molecular Properties

Compound Name6-chloro-3-(3,3-dimethylbutyl)-2-methylpyrimidin-4-one
PubChem CID114581738
Molecular FormulaC11H17ClN2O
Molecular Weight228.72 g/mol
Exact Mass228.10
IUPAC Name6-chloro-3-(3,3-dimethylbutyl)-2-methylpyrimidin-4-one
SMILESCc1nc(Cl)cc(=O)n1CCC(C)(C)C
InChIInChI=1S/C11H17ClN2O/c1-8-13-9(12)7-10(15)14(8)6-5-11(2,3)4/h7H,5-6H2,1-4H3
InChIKeyBXFUGUHZILENDB-UHFFFAOYSA-N
XLogP2.64
TPSA34.89 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500228.72
LogP ≤ 52.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze 6-chloro-3-(3,3-dimethylbutyl)-2-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 6-chloro-3-(3,3-dimethylbutyl)-2-methylpyrimidin-4-one?
The IUPAC name of 6-chloro-3-(3,3-dimethylbutyl)-2-methylpyrimidin-4-one (CID 114581738) is 6-chloro-3-(3,3-dimethylbutyl)-2-methylpyrimidin-4-one.
What is the SMILES notation for 6-chloro-3-(3,3-dimethylbutyl)-2-methylpyrimidin-4-one?
The canonical SMILES for 6-chloro-3-(3,3-dimethylbutyl)-2-methylpyrimidin-4-one is Cc1nc(Cl)cc(=O)n1CCC(C)(C)C.
What is the InChIKey of 6-chloro-3-(3,3-dimethylbutyl)-2-methylpyrimidin-4-one?
The InChIKey is BXFUGUHZILENDB-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H17ClN2O/c1-8-13-9(12)7-10(15)14(8)6-5-11(2,3)4/h7H,5-6H2,1-4H3.
What are the key properties of 6-chloro-3-(3,3-dimethylbutyl)-2-methylpyrimidin-4-one?
6-chloro-3-(3,3-dimethylbutyl)-2-methylpyrimidin-4-one has a molecular weight of 228.72 g/mol, XLogP of 2.64, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-chloro-3-(3,3-dimethylbutyl)-2-methylpyrimidin-4-one is sourced from PubChem (CID 114581738), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).