3-(6-chlorohexyl)-6-methylpyrimidin-4-one

C11H17ClN2O — CID 62227052

IUPAC3-(6-chlorohexyl)-6-methylpyrimidin-4-one
SMILESCc1cc(=O)n(CCCCCCCl)cn1
InChIInChI=1S/C11H17ClN2O/c1-10-8-11(15)14(9-13-10)7-5-3-2-4-6-12/h8-9H,2-7H2,1H3
InChIKeyFZOLWNLXBCYIKU-UHFFFAOYSA-N
MW228.72 g/mol
LogP2.35
Rot. Bonds6

About 3-(6-chlorohexyl)-6-methylpyrimidin-4-one

3-(6-chlorohexyl)-6-methylpyrimidin-4-one (PubChem CID 62227052) has the molecular formula C11H17ClN2O and a molecular weight of 228.72 g/mol. Its IUPAC name is 3-(6-chlorohexyl)-6-methylpyrimidin-4-one.

Molecular Properties

Compound Name3-(6-chlorohexyl)-6-methylpyrimidin-4-one
PubChem CID62227052
Molecular FormulaC11H17ClN2O
Molecular Weight228.72 g/mol
Exact Mass228.10
IUPAC Name3-(6-chlorohexyl)-6-methylpyrimidin-4-one
SMILESCc1cc(=O)n(CCCCCCCl)cn1
InChIInChI=1S/C11H17ClN2O/c1-10-8-11(15)14(9-13-10)7-5-3-2-4-6-12/h8-9H,2-7H2,1H3
InChIKeyFZOLWNLXBCYIKU-UHFFFAOYSA-N
XLogP2.35
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 ≤ 52.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-(6-chlorohexyl)-6-methylpyrimidin-4-one?
The IUPAC name of 3-(6-chlorohexyl)-6-methylpyrimidin-4-one (CID 62227052) is 3-(6-chlorohexyl)-6-methylpyrimidin-4-one.
What is the SMILES notation for 3-(6-chlorohexyl)-6-methylpyrimidin-4-one?
The canonical SMILES for 3-(6-chlorohexyl)-6-methylpyrimidin-4-one is Cc1cc(=O)n(CCCCCCCl)cn1.
What is the InChIKey of 3-(6-chlorohexyl)-6-methylpyrimidin-4-one?
The InChIKey is FZOLWNLXBCYIKU-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H17ClN2O/c1-10-8-11(15)14(9-13-10)7-5-3-2-4-6-12/h8-9H,2-7H2,1H3.
What are the key properties of 3-(6-chlorohexyl)-6-methylpyrimidin-4-one?
3-(6-chlorohexyl)-6-methylpyrimidin-4-one has a molecular weight of 228.72 g/mol, XLogP of 2.35, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(6-chlorohexyl)-6-methylpyrimidin-4-one is sourced from PubChem (CID 62227052), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).