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

C9H13ClN2O — CID 63768115

IUPAC3-(3-chloropropyl)-2,6-dimethylpyrimidin-4-one
SMILESCc1cc(=O)n(CCCCl)c(C)n1
InChIInChI=1S/C9H13ClN2O/c1-7-6-9(13)12(5-3-4-10)8(2)11-7/h6H,3-5H2,1-2H3
InChIKeyOVZNDHICQCEBIS-UHFFFAOYSA-N
MW200.67 g/mol
LogP1.49
Rot. Bonds3

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

3-(3-chloropropyl)-2,6-dimethylpyrimidin-4-one (PubChem CID 63768115) has the molecular formula C9H13ClN2O and a molecular weight of 200.67 g/mol. Its IUPAC name is 3-(3-chloropropyl)-2,6-dimethylpyrimidin-4-one.

Molecular Properties

Compound Name3-(3-chloropropyl)-2,6-dimethylpyrimidin-4-one
PubChem CID63768115
Molecular FormulaC9H13ClN2O
Molecular Weight200.67 g/mol
Exact Mass200.07
IUPAC Name3-(3-chloropropyl)-2,6-dimethylpyrimidin-4-one
SMILESCc1cc(=O)n(CCCCl)c(C)n1
InChIInChI=1S/C9H13ClN2O/c1-7-6-9(13)12(5-3-4-10)8(2)11-7/h6H,3-5H2,1-2H3
InChIKeyOVZNDHICQCEBIS-UHFFFAOYSA-N
XLogP1.49
TPSA34.89 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500200.67
LogP ≤ 51.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-(3-chloropropyl)-2,6-dimethylpyrimidin-4-one?
The IUPAC name of 3-(3-chloropropyl)-2,6-dimethylpyrimidin-4-one (CID 63768115) is 3-(3-chloropropyl)-2,6-dimethylpyrimidin-4-one.
What is the SMILES notation for 3-(3-chloropropyl)-2,6-dimethylpyrimidin-4-one?
The canonical SMILES for 3-(3-chloropropyl)-2,6-dimethylpyrimidin-4-one is Cc1cc(=O)n(CCCCl)c(C)n1.
What is the InChIKey of 3-(3-chloropropyl)-2,6-dimethylpyrimidin-4-one?
The InChIKey is OVZNDHICQCEBIS-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H13ClN2O/c1-7-6-9(13)12(5-3-4-10)8(2)11-7/h6H,3-5H2,1-2H3.
What are the key properties of 3-(3-chloropropyl)-2,6-dimethylpyrimidin-4-one?
3-(3-chloropropyl)-2,6-dimethylpyrimidin-4-one has a molecular weight of 200.67 g/mol, XLogP of 1.49, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-chloropropyl)-2,6-dimethylpyrimidin-4-one is sourced from PubChem (CID 63768115), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).