6-chloro-3-heptylpyrimidin-4-one

C11H17ClN2O — CID 114582195

IUPAC6-chloro-3-heptylpyrimidin-4-one
SMILESCCCCCCCn1cnc(Cl)cc1=O
InChIInChI=1S/C11H17ClN2O/c1-2-3-4-5-6-7-14-9-13-10(12)8-11(14)15/h8-9H,2-7H2,1H3
InChIKeyBETFLIMBZFGAEY-UHFFFAOYSA-N
MW228.72 g/mol
LogP2.87
Rot. Bonds6

About 6-chloro-3-heptylpyrimidin-4-one

6-chloro-3-heptylpyrimidin-4-one (PubChem CID 114582195) has the molecular formula C11H17ClN2O and a molecular weight of 228.72 g/mol. Its IUPAC name is 6-chloro-3-heptylpyrimidin-4-one.

Molecular Properties

Compound Name6-chloro-3-heptylpyrimidin-4-one
PubChem CID114582195
Molecular FormulaC11H17ClN2O
Molecular Weight228.72 g/mol
Exact Mass228.10
IUPAC Name6-chloro-3-heptylpyrimidin-4-one
SMILESCCCCCCCn1cnc(Cl)cc1=O
InChIInChI=1S/C11H17ClN2O/c1-2-3-4-5-6-7-14-9-13-10(12)8-11(14)15/h8-9H,2-7H2,1H3
InChIKeyBETFLIMBZFGAEY-UHFFFAOYSA-N
XLogP2.87
TPSA34.89 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500228.72
LogP ≤ 52.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 6-chloro-3-heptylpyrimidin-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-heptylpyrimidin-4-one
CID 166235600
6-Chloro-3-hept-6-enylpyrimidin-4-one
CID 107010009
6-Chloro-3-pentan-2-ylpyrimidin-4-one
CID 107885723
6-Chloro-3-[2-(1-methylpiperidin-2-yl)ethyl]pyrimidin-4-one
CID 107913293
6-Chloro-3-(2-methylpropyl)pyrimidin-4-one
CID 112547284
5,6-Dichloro-3-decylpyrimidin-4-one
CID 113604356
6-Chloro-2-ethyl-3-octylpyrimidin-4-one
CID 113604480
6-Chloro-3-octyl-2-propan-2-ylpyrimidin-4-one
CID 113604590
6-Chloro-3-heptyl-2-propan-2-ylpyrimidin-4-one
CID 113604609
6-Chloro-2-methyl-3-pentylpyrimidin-4-one
CID 114581604
6-Chloro-2-methyl-3-octylpyrimidin-4-one
CID 114581605
6-Chloro-3-cycloheptyl-2-methylpyrimidin-4-one
CID 114581752

Frequently Asked Questions

What is the IUPAC name of 6-chloro-3-heptylpyrimidin-4-one?
The IUPAC name of 6-chloro-3-heptylpyrimidin-4-one (CID 114582195) is 6-chloro-3-heptylpyrimidin-4-one.
What is the SMILES notation for 6-chloro-3-heptylpyrimidin-4-one?
The canonical SMILES for 6-chloro-3-heptylpyrimidin-4-one is CCCCCCCn1cnc(Cl)cc1=O.
What is the InChIKey of 6-chloro-3-heptylpyrimidin-4-one?
The InChIKey is BETFLIMBZFGAEY-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H17ClN2O/c1-2-3-4-5-6-7-14-9-13-10(12)8-11(14)15/h8-9H,2-7H2,1H3.
What are the key properties of 6-chloro-3-heptylpyrimidin-4-one?
6-chloro-3-heptylpyrimidin-4-one has a molecular weight of 228.72 g/mol, XLogP of 2.87, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-chloro-3-heptylpyrimidin-4-one is sourced from PubChem (CID 114582195), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).