3-[(E)-but-2-enyl]-6-chloro-2-methylpyrimidin-4-one

C9H11ClN2O — CID 114581673

IUPAC3-[(E)-but-2-enyl]-6-chloro-2-methylpyrimidin-4-one
SMILESC/C=C/Cn1c(C)nc(Cl)cc1=O
InChIInChI=1S/C9H11ClN2O/c1-3-4-5-12-7(2)11-8(10)6-9(12)13/h3-4,6H,5H2,1-2H3/b4-3+
InChIKeyMASAEXUUFQENGW-ONEGZZNKSA-N
MW198.65 g/mol
LogP1.78
Rot. Bonds2

About 3-[(E)-but-2-enyl]-6-chloro-2-methylpyrimidin-4-one

3-[(E)-but-2-enyl]-6-chloro-2-methylpyrimidin-4-one (PubChem CID 114581673) has the molecular formula C9H11ClN2O and a molecular weight of 198.65 g/mol. Its IUPAC name is 3-[(E)-but-2-enyl]-6-chloro-2-methylpyrimidin-4-one.

Molecular Properties

Compound Name3-[(E)-but-2-enyl]-6-chloro-2-methylpyrimidin-4-one
PubChem CID114581673
Molecular FormulaC9H11ClN2O
Molecular Weight198.65 g/mol
Exact Mass198.06
IUPAC Name3-[(E)-but-2-enyl]-6-chloro-2-methylpyrimidin-4-one
SMILESC/C=C/Cn1c(C)nc(Cl)cc1=O
InChIInChI=1S/C9H11ClN2O/c1-3-4-5-12-7(2)11-8(10)6-9(12)13/h3-4,6H,5H2,1-2H3/b4-3+
InChIKeyMASAEXUUFQENGW-ONEGZZNKSA-N
XLogP1.78
TPSA34.89 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500198.65
LogP ≤ 51.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 3-[(E)-but-2-enyl]-6-chloro-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 3-[(E)-but-2-enyl]-6-chloro-2-methylpyrimidin-4-one?
The IUPAC name of 3-[(E)-but-2-enyl]-6-chloro-2-methylpyrimidin-4-one (CID 114581673) is 3-[(E)-but-2-enyl]-6-chloro-2-methylpyrimidin-4-one.
What is the SMILES notation for 3-[(E)-but-2-enyl]-6-chloro-2-methylpyrimidin-4-one?
The canonical SMILES for 3-[(E)-but-2-enyl]-6-chloro-2-methylpyrimidin-4-one is C/C=C/Cn1c(C)nc(Cl)cc1=O.
What is the InChIKey of 3-[(E)-but-2-enyl]-6-chloro-2-methylpyrimidin-4-one?
The InChIKey is MASAEXUUFQENGW-ONEGZZNKSA-N. The full InChI is InChI=1S/C9H11ClN2O/c1-3-4-5-12-7(2)11-8(10)6-9(12)13/h3-4,6H,5H2,1-2H3/b4-3+.
What are the key properties of 3-[(E)-but-2-enyl]-6-chloro-2-methylpyrimidin-4-one?
3-[(E)-but-2-enyl]-6-chloro-2-methylpyrimidin-4-one has a molecular weight of 198.65 g/mol, XLogP of 1.78, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(E)-but-2-enyl]-6-chloro-2-methylpyrimidin-4-one is sourced from PubChem (CID 114581673), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).