3-(4-chlorobut-2-enyl)-2,6-dimethylpyrimidin-4-one

C10H13ClN2O — CID 77051707

IUPAC3-(4-chlorobut-2-enyl)-2,6-dimethylpyrimidin-4-one
SMILESCc1cc(=O)n(CC=CCCl)c(C)n1
InChIInChI=1S/C10H13ClN2O/c1-8-7-10(14)13(9(2)12-8)6-4-3-5-11/h3-4,7H,5-6H2,1-2H3
InChIKeyTUVCYBVPKKWZPI-UHFFFAOYSA-N
MW212.68 g/mol
LogP1.66
Rot. Bonds3

About 3-(4-chlorobut-2-enyl)-2,6-dimethylpyrimidin-4-one

3-(4-chlorobut-2-enyl)-2,6-dimethylpyrimidin-4-one (PubChem CID 77051707) has the molecular formula C10H13ClN2O and a molecular weight of 212.68 g/mol. Its IUPAC name is 3-(4-chlorobut-2-enyl)-2,6-dimethylpyrimidin-4-one.

Molecular Properties

Compound Name3-(4-chlorobut-2-enyl)-2,6-dimethylpyrimidin-4-one
PubChem CID77051707
Molecular FormulaC10H13ClN2O
Molecular Weight212.68 g/mol
Exact Mass212.07
IUPAC Name3-(4-chlorobut-2-enyl)-2,6-dimethylpyrimidin-4-one
SMILESCc1cc(=O)n(CC=CCCl)c(C)n1
InChIInChI=1S/C10H13ClN2O/c1-8-7-10(14)13(9(2)12-8)6-4-3-5-11/h3-4,7H,5-6H2,1-2H3
InChIKeyTUVCYBVPKKWZPI-UHFFFAOYSA-N
XLogP1.66
TPSA34.89 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500212.68
LogP ≤ 51.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-(4-chlorobut-2-enyl)-2,6-dimethylpyrimidin-4-one?
The IUPAC name of 3-(4-chlorobut-2-enyl)-2,6-dimethylpyrimidin-4-one (CID 77051707) is 3-(4-chlorobut-2-enyl)-2,6-dimethylpyrimidin-4-one.
What is the SMILES notation for 3-(4-chlorobut-2-enyl)-2,6-dimethylpyrimidin-4-one?
The canonical SMILES for 3-(4-chlorobut-2-enyl)-2,6-dimethylpyrimidin-4-one is Cc1cc(=O)n(CC=CCCl)c(C)n1.
What is the InChIKey of 3-(4-chlorobut-2-enyl)-2,6-dimethylpyrimidin-4-one?
The InChIKey is TUVCYBVPKKWZPI-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H13ClN2O/c1-8-7-10(14)13(9(2)12-8)6-4-3-5-11/h3-4,7H,5-6H2,1-2H3.
What are the key properties of 3-(4-chlorobut-2-enyl)-2,6-dimethylpyrimidin-4-one?
3-(4-chlorobut-2-enyl)-2,6-dimethylpyrimidin-4-one has a molecular weight of 212.68 g/mol, XLogP of 1.66, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-chlorobut-2-enyl)-2,6-dimethylpyrimidin-4-one is sourced from PubChem (CID 77051707), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).