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

C10H15ClN2O — CID 63768294

IUPAC3-(4-chlorobutyl)-2,6-dimethylpyrimidin-4-one
SMILESCc1cc(=O)n(CCCCCl)c(C)n1
InChIInChI=1S/C10H15ClN2O/c1-8-7-10(14)13(9(2)12-8)6-4-3-5-11/h7H,3-6H2,1-2H3
InChIKeyYPSDHDKLBJKFOO-UHFFFAOYSA-N
MW214.70 g/mol
LogP1.88
Rot. Bonds4

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

3-(4-chlorobutyl)-2,6-dimethylpyrimidin-4-one (PubChem CID 63768294) has the molecular formula C10H15ClN2O and a molecular weight of 214.70 g/mol. Its IUPAC name is 3-(4-chlorobutyl)-2,6-dimethylpyrimidin-4-one.

Molecular Properties

Compound Name3-(4-chlorobutyl)-2,6-dimethylpyrimidin-4-one
PubChem CID63768294
Molecular FormulaC10H15ClN2O
Molecular Weight214.70 g/mol
Exact Mass214.09
IUPAC Name3-(4-chlorobutyl)-2,6-dimethylpyrimidin-4-one
SMILESCc1cc(=O)n(CCCCCl)c(C)n1
InChIInChI=1S/C10H15ClN2O/c1-8-7-10(14)13(9(2)12-8)6-4-3-5-11/h7H,3-6H2,1-2H3
InChIKeyYPSDHDKLBJKFOO-UHFFFAOYSA-N
XLogP1.88
TPSA34.89 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500214.70
LogP ≤ 51.88
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-(4-chlorobutyl)-2,6-dimethylpyrimidin-4-one?
The IUPAC name of 3-(4-chlorobutyl)-2,6-dimethylpyrimidin-4-one (CID 63768294) is 3-(4-chlorobutyl)-2,6-dimethylpyrimidin-4-one.
What is the SMILES notation for 3-(4-chlorobutyl)-2,6-dimethylpyrimidin-4-one?
The canonical SMILES for 3-(4-chlorobutyl)-2,6-dimethylpyrimidin-4-one is Cc1cc(=O)n(CCCCCl)c(C)n1.
What is the InChIKey of 3-(4-chlorobutyl)-2,6-dimethylpyrimidin-4-one?
The InChIKey is YPSDHDKLBJKFOO-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H15ClN2O/c1-8-7-10(14)13(9(2)12-8)6-4-3-5-11/h7H,3-6H2,1-2H3.
What are the key properties of 3-(4-chlorobutyl)-2,6-dimethylpyrimidin-4-one?
3-(4-chlorobutyl)-2,6-dimethylpyrimidin-4-one has a molecular weight of 214.70 g/mol, XLogP of 1.88, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-chlorobutyl)-2,6-dimethylpyrimidin-4-one is sourced from PubChem (CID 63768294), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).