3-(6-chlorohexyl)-2,6-dimethylpyrimidin-4-one

C12H19ClN2O — CID 63768470

IUPAC3-(6-chlorohexyl)-2,6-dimethylpyrimidin-4-one
SMILESCc1cc(=O)n(CCCCCCCl)c(C)n1
InChIInChI=1S/C12H19ClN2O/c1-10-9-12(16)15(11(2)14-10)8-6-4-3-5-7-13/h9H,3-8H2,1-2H3
InChIKeyQRRNRJVLGNMIFT-UHFFFAOYSA-N
MW242.75 g/mol
LogP2.66
Rot. Bonds6

About 3-(6-chlorohexyl)-2,6-dimethylpyrimidin-4-one

3-(6-chlorohexyl)-2,6-dimethylpyrimidin-4-one (PubChem CID 63768470) has the molecular formula C12H19ClN2O and a molecular weight of 242.75 g/mol. Its IUPAC name is 3-(6-chlorohexyl)-2,6-dimethylpyrimidin-4-one.

Molecular Properties

Compound Name3-(6-chlorohexyl)-2,6-dimethylpyrimidin-4-one
PubChem CID63768470
Molecular FormulaC12H19ClN2O
Molecular Weight242.75 g/mol
Exact Mass242.12
IUPAC Name3-(6-chlorohexyl)-2,6-dimethylpyrimidin-4-one
SMILESCc1cc(=O)n(CCCCCCCl)c(C)n1
InChIInChI=1S/C12H19ClN2O/c1-10-9-12(16)15(11(2)14-10)8-6-4-3-5-7-13/h9H,3-8H2,1-2H3
InChIKeyQRRNRJVLGNMIFT-UHFFFAOYSA-N
XLogP2.66
TPSA34.89 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500242.75
LogP ≤ 52.66
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)-2,6-dimethylpyrimidin-4-one?
The IUPAC name of 3-(6-chlorohexyl)-2,6-dimethylpyrimidin-4-one (CID 63768470) is 3-(6-chlorohexyl)-2,6-dimethylpyrimidin-4-one.
What is the SMILES notation for 3-(6-chlorohexyl)-2,6-dimethylpyrimidin-4-one?
The canonical SMILES for 3-(6-chlorohexyl)-2,6-dimethylpyrimidin-4-one is Cc1cc(=O)n(CCCCCCCl)c(C)n1.
What is the InChIKey of 3-(6-chlorohexyl)-2,6-dimethylpyrimidin-4-one?
The InChIKey is QRRNRJVLGNMIFT-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19ClN2O/c1-10-9-12(16)15(11(2)14-10)8-6-4-3-5-7-13/h9H,3-8H2,1-2H3.
What are the key properties of 3-(6-chlorohexyl)-2,6-dimethylpyrimidin-4-one?
3-(6-chlorohexyl)-2,6-dimethylpyrimidin-4-one has a molecular weight of 242.75 g/mol, XLogP of 2.66, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(6-chlorohexyl)-2,6-dimethylpyrimidin-4-one is sourced from PubChem (CID 63768470), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).