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

C9H10Cl2N2O — CID 114583121

IUPAC5,6-dichloro-3-(3-methylbut-3-enyl)pyrimidin-4-one
SMILESC=C(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/h5H,1,3-4H2,2H3
InChIKeyBKEUZNGUQPYURF-UHFFFAOYSA-N
MW233.10 g/mol
LogP2.52
Rot. Bonds3

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

5,6-dichloro-3-(3-methylbut-3-enyl)pyrimidin-4-one (PubChem CID 114583121) has the molecular formula C9H10Cl2N2O and a molecular weight of 233.10 g/mol. Its IUPAC name is 5,6-dichloro-3-(3-methylbut-3-enyl)pyrimidin-4-one.

Molecular Properties

Compound Name5,6-dichloro-3-(3-methylbut-3-enyl)pyrimidin-4-one
PubChem CID114583121
Molecular FormulaC9H10Cl2N2O
Molecular Weight233.10 g/mol
Exact Mass232.02
IUPAC Name5,6-dichloro-3-(3-methylbut-3-enyl)pyrimidin-4-one
SMILESC=C(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/h5H,1,3-4H2,2H3
InChIKeyBKEUZNGUQPYURF-UHFFFAOYSA-N
XLogP2.52
TPSA34.89 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
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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Related Compounds

6-Chloro-3-(3-chloro-2-methylprop-2-enyl)pyrimidin-4-one
CID 106439751
5,6-Dichloro-3-(3-chloro-2-methylprop-2-enyl)pyrimidin-4-one
CID 106439753
5,6-Dichloro-3-hept-6-enylpyrimidin-4-one
CID 107010011
5,6-Dichloro-3-pentan-2-ylpyrimidin-4-one
CID 107885728
6-Chloro-2-methyl-3-(3-methylbut-3-enyl)pyrimidin-4-one
CID 114581827
6-Chloro-2-methyl-3-(2-methylidenebutyl)pyrimidin-4-one
CID 114581935
6-Chloro-3-(2-methylprop-2-enyl)pyrimidin-4-one
CID 114582084
6-Chloro-3-(3-methylbut-3-enyl)pyrimidin-4-one
CID 114582256
6-Chloro-3-(2-methylidenebutyl)pyrimidin-4-one
CID 114582376
5,6-Dichloro-3-(2-methylbutyl)pyrimidin-4-one
CID 114582889
5,6-Dichloro-3-pentylpyrimidin-4-one
CID 114582900
5,6-Dichloro-3-(3-methylbut-2-enyl)pyrimidin-4-one
CID 114582919

Frequently Asked Questions

What is the IUPAC name of 5,6-dichloro-3-(3-methylbut-3-enyl)pyrimidin-4-one?
The IUPAC name of 5,6-dichloro-3-(3-methylbut-3-enyl)pyrimidin-4-one (CID 114583121) is 5,6-dichloro-3-(3-methylbut-3-enyl)pyrimidin-4-one.
What is the SMILES notation for 5,6-dichloro-3-(3-methylbut-3-enyl)pyrimidin-4-one?
The canonical SMILES for 5,6-dichloro-3-(3-methylbut-3-enyl)pyrimidin-4-one is C=C(C)CCn1cnc(Cl)c(Cl)c1=O.
What is the InChIKey of 5,6-dichloro-3-(3-methylbut-3-enyl)pyrimidin-4-one?
The InChIKey is BKEUZNGUQPYURF-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H10Cl2N2O/c1-6(2)3-4-13-5-12-8(11)7(10)9(13)14/h5H,1,3-4H2,2H3.
What are the key properties of 5,6-dichloro-3-(3-methylbut-3-enyl)pyrimidin-4-one?
5,6-dichloro-3-(3-methylbut-3-enyl)pyrimidin-4-one has a molecular weight of 233.10 g/mol, XLogP of 2.52, 3 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-3-enyl)pyrimidin-4-one is sourced from PubChem (CID 114583121), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).