6-chloro-3-(3-hydroxy-3-methylbutyl)pyrimidin-4-one

C9H13ClN2O2 — CID 114582229

IUPAC6-chloro-3-(3-hydroxy-3-methylbutyl)pyrimidin-4-one
SMILESCC(C)(O)CCn1cnc(Cl)cc1=O
InChIInChI=1S/C9H13ClN2O2/c1-9(2,14)3-4-12-6-11-7(10)5-8(12)13/h5-6,14H,3-4H2,1-2H3
InChIKeyWJWYKNBTLHRSSH-UHFFFAOYSA-N
MW216.67 g/mol
LogP1.06
Rot. Bonds3

About 6-chloro-3-(3-hydroxy-3-methylbutyl)pyrimidin-4-one

6-chloro-3-(3-hydroxy-3-methylbutyl)pyrimidin-4-one (PubChem CID 114582229) has the molecular formula C9H13ClN2O2 and a molecular weight of 216.67 g/mol. Its IUPAC name is 6-chloro-3-(3-hydroxy-3-methylbutyl)pyrimidin-4-one.

Molecular Properties

Compound Name6-chloro-3-(3-hydroxy-3-methylbutyl)pyrimidin-4-one
PubChem CID114582229
Molecular FormulaC9H13ClN2O2
Molecular Weight216.67 g/mol
Exact Mass216.07
IUPAC Name6-chloro-3-(3-hydroxy-3-methylbutyl)pyrimidin-4-one
SMILESCC(C)(O)CCn1cnc(Cl)cc1=O
InChIInChI=1S/C9H13ClN2O2/c1-9(2,14)3-4-12-6-11-7(10)5-8(12)13/h5-6,14H,3-4H2,1-2H3
InChIKeyWJWYKNBTLHRSSH-UHFFFAOYSA-N
XLogP1.06
TPSA55.12 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500216.67
LogP ≤ 51.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 6-chloro-3-(3-hydroxy-3-methylbutyl)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 6-chloro-3-(3-hydroxy-3-methylbutyl)pyrimidin-4-one?
The IUPAC name of 6-chloro-3-(3-hydroxy-3-methylbutyl)pyrimidin-4-one (CID 114582229) is 6-chloro-3-(3-hydroxy-3-methylbutyl)pyrimidin-4-one.
What is the SMILES notation for 6-chloro-3-(3-hydroxy-3-methylbutyl)pyrimidin-4-one?
The canonical SMILES for 6-chloro-3-(3-hydroxy-3-methylbutyl)pyrimidin-4-one is CC(C)(O)CCn1cnc(Cl)cc1=O.
What is the InChIKey of 6-chloro-3-(3-hydroxy-3-methylbutyl)pyrimidin-4-one?
The InChIKey is WJWYKNBTLHRSSH-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H13ClN2O2/c1-9(2,14)3-4-12-6-11-7(10)5-8(12)13/h5-6,14H,3-4H2,1-2H3.
What are the key properties of 6-chloro-3-(3-hydroxy-3-methylbutyl)pyrimidin-4-one?
6-chloro-3-(3-hydroxy-3-methylbutyl)pyrimidin-4-one has a molecular weight of 216.67 g/mol, XLogP of 1.06, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-chloro-3-(3-hydroxy-3-methylbutyl)pyrimidin-4-one is sourced from PubChem (CID 114582229), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).