1-(6-chlorohexyl)-4,6-dimethylpyrimidin-2-one

C12H19ClN2O — CID 62227989

IUPAC1-(6-chlorohexyl)-4,6-dimethylpyrimidin-2-one
SMILESCc1cc(C)n(CCCCCCCl)c(=O)n1
InChIInChI=1S/C12H19ClN2O/c1-10-9-11(2)15(12(16)14-10)8-6-4-3-5-7-13/h9H,3-8H2,1-2H3
InChIKeyVFRWJZSWKACQJD-UHFFFAOYSA-N
MW242.75 g/mol
LogP2.66
Rot. Bonds6

About 1-(6-chlorohexyl)-4,6-dimethylpyrimidin-2-one

1-(6-chlorohexyl)-4,6-dimethylpyrimidin-2-one (PubChem CID 62227989) has the molecular formula C12H19ClN2O and a molecular weight of 242.75 g/mol. Its IUPAC name is 1-(6-chlorohexyl)-4,6-dimethylpyrimidin-2-one.

Molecular Properties

Compound Name1-(6-chlorohexyl)-4,6-dimethylpyrimidin-2-one
PubChem CID62227989
Molecular FormulaC12H19ClN2O
Molecular Weight242.75 g/mol
Exact Mass242.12
IUPAC Name1-(6-chlorohexyl)-4,6-dimethylpyrimidin-2-one
SMILESCc1cc(C)n(CCCCCCCl)c(=O)n1
InChIInChI=1S/C12H19ClN2O/c1-10-9-11(2)15(12(16)14-10)8-6-4-3-5-7-13/h9H,3-8H2,1-2H3
InChIKeyVFRWJZSWKACQJD-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 1-(6-chlorohexyl)-4,6-dimethylpyrimidin-2-one?
The IUPAC name of 1-(6-chlorohexyl)-4,6-dimethylpyrimidin-2-one (CID 62227989) is 1-(6-chlorohexyl)-4,6-dimethylpyrimidin-2-one.
What is the SMILES notation for 1-(6-chlorohexyl)-4,6-dimethylpyrimidin-2-one?
The canonical SMILES for 1-(6-chlorohexyl)-4,6-dimethylpyrimidin-2-one is Cc1cc(C)n(CCCCCCCl)c(=O)n1.
What is the InChIKey of 1-(6-chlorohexyl)-4,6-dimethylpyrimidin-2-one?
The InChIKey is VFRWJZSWKACQJD-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19ClN2O/c1-10-9-11(2)15(12(16)14-10)8-6-4-3-5-7-13/h9H,3-8H2,1-2H3.
What are the key properties of 1-(6-chlorohexyl)-4,6-dimethylpyrimidin-2-one?
1-(6-chlorohexyl)-4,6-dimethylpyrimidin-2-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 1-(6-chlorohexyl)-4,6-dimethylpyrimidin-2-one is sourced from PubChem (CID 62227989), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).