5,6-dichloro-3-(3-methylbut-2-enyl)pyrimidin-4-one

C9H10Cl2N2O — CID 114582919

IUPAC5,6-dichloro-3-(3-methylbut-2-enyl)pyrimidin-4-one
SMILESCC(C)=CCn1cnc(Cl)c(Cl)c1=O
InChIInChI=1S/C9H10Cl2N2O/c1-6(2)3-4-13-5-12-8(11)7(10)9(13)14/h3,5H,4H2,1-2H3
InChIKeyRCYKZBWEQAAVHR-UHFFFAOYSA-N
MW233.10 g/mol
LogP2.52
Rot. Bonds2

About 5,6-dichloro-3-(3-methylbut-2-enyl)pyrimidin-4-one

5,6-dichloro-3-(3-methylbut-2-enyl)pyrimidin-4-one (PubChem CID 114582919) has the molecular formula C9H10Cl2N2O and a molecular weight of 233.10 g/mol. Its IUPAC name is 5,6-dichloro-3-(3-methylbut-2-enyl)pyrimidin-4-one.

Molecular Properties

Compound Name5,6-dichloro-3-(3-methylbut-2-enyl)pyrimidin-4-one
PubChem CID114582919
Molecular FormulaC9H10Cl2N2O
Molecular Weight233.10 g/mol
Exact Mass232.02
IUPAC Name5,6-dichloro-3-(3-methylbut-2-enyl)pyrimidin-4-one
SMILESCC(C)=CCn1cnc(Cl)c(Cl)c1=O
InChIInChI=1S/C9H10Cl2N2O/c1-6(2)3-4-13-5-12-8(11)7(10)9(13)14/h3,5H,4H2,1-2H3
InChIKeyRCYKZBWEQAAVHR-UHFFFAOYSA-N
XLogP2.52
TPSA34.89 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500233.10
LogP ≤ 52.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5,6-dichloro-3-(3-methylbut-2-enyl)pyrimidin-4-one?
The IUPAC name of 5,6-dichloro-3-(3-methylbut-2-enyl)pyrimidin-4-one (CID 114582919) is 5,6-dichloro-3-(3-methylbut-2-enyl)pyrimidin-4-one.
What is the SMILES notation for 5,6-dichloro-3-(3-methylbut-2-enyl)pyrimidin-4-one?
The canonical SMILES for 5,6-dichloro-3-(3-methylbut-2-enyl)pyrimidin-4-one is CC(C)=CCn1cnc(Cl)c(Cl)c1=O.
What is the InChIKey of 5,6-dichloro-3-(3-methylbut-2-enyl)pyrimidin-4-one?
The InChIKey is RCYKZBWEQAAVHR-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H10Cl2N2O/c1-6(2)3-4-13-5-12-8(11)7(10)9(13)14/h3,5H,4H2,1-2H3.
What are the key properties of 5,6-dichloro-3-(3-methylbut-2-enyl)pyrimidin-4-one?
5,6-dichloro-3-(3-methylbut-2-enyl)pyrimidin-4-one has a molecular weight of 233.10 g/mol, XLogP of 2.52, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5,6-dichloro-3-(3-methylbut-2-enyl)pyrimidin-4-one is sourced from PubChem (CID 114582919), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).