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

C9H12Cl2N2O — CID 114582889

IUPAC5,6-dichloro-3-(2-methylbutyl)pyrimidin-4-one
SMILESCCC(C)Cn1cnc(Cl)c(Cl)c1=O
InChIInChI=1S/C9H12Cl2N2O/c1-3-6(2)4-13-5-12-8(11)7(10)9(13)14/h5-6H,3-4H2,1-2H3
InChIKeyLQEQWESDKWPRIV-UHFFFAOYSA-N
MW235.11 g/mol
LogP2.60
Rot. Bonds3

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

5,6-dichloro-3-(2-methylbutyl)pyrimidin-4-one (PubChem CID 114582889) has the molecular formula C9H12Cl2N2O and a molecular weight of 235.11 g/mol. Its IUPAC name is 5,6-dichloro-3-(2-methylbutyl)pyrimidin-4-one.

Molecular Properties

Compound Name5,6-dichloro-3-(2-methylbutyl)pyrimidin-4-one
PubChem CID114582889
Molecular FormulaC9H12Cl2N2O
Molecular Weight235.11 g/mol
Exact Mass234.03
IUPAC Name5,6-dichloro-3-(2-methylbutyl)pyrimidin-4-one
SMILESCCC(C)Cn1cnc(Cl)c(Cl)c1=O
InChIInChI=1S/C9H12Cl2N2O/c1-3-6(2)4-13-5-12-8(11)7(10)9(13)14/h5-6H,3-4H2,1-2H3
InChIKeyLQEQWESDKWPRIV-UHFFFAOYSA-N
XLogP2.60
TPSA34.89 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500235.11
LogP ≤ 52.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

5-Chloro-3-(4,4,4-trifluoro-2-methylbutyl)pyrimidin-4-one
CID 167756272
5,6-Dichloro-3-methyl-2-propan-2-ylpyrimidin-4-one
CID 155417940
5,6-Dichloro-3-(3-methoxy-3-methylbutyl)pyrimidin-4-one
CID 103036363
5,6-Dichloro-3-(3-chloro-2-methylprop-2-enyl)pyrimidin-4-one
CID 106439753
5,6-Dichloro-3-pentan-2-ylpyrimidin-4-one
CID 107885728
6-Chloro-3-(2-methylpropyl)pyrimidin-4-one
CID 112547284
5,6-Dichloro-3-decylpyrimidin-4-one
CID 113604356
6-Chloro-3-(2-methylbutyl)pyrimidin-4-one
CID 114582021
6-Chloro-3-(2-methylpentyl)pyrimidin-4-one
CID 114582102
6-Chloro-3-(4-methylpentyl)pyrimidin-4-one
CID 114582137
6-Chloro-3-(3,3-dimethylbutyl)pyrimidin-4-one
CID 114582169
6-Chloro-3-(3-methylbutyl)pyrimidin-4-one
CID 114582241

Frequently Asked Questions

What is the IUPAC name of 5,6-dichloro-3-(2-methylbutyl)pyrimidin-4-one?
The IUPAC name of 5,6-dichloro-3-(2-methylbutyl)pyrimidin-4-one (CID 114582889) is 5,6-dichloro-3-(2-methylbutyl)pyrimidin-4-one.
What is the SMILES notation for 5,6-dichloro-3-(2-methylbutyl)pyrimidin-4-one?
The canonical SMILES for 5,6-dichloro-3-(2-methylbutyl)pyrimidin-4-one is CCC(C)Cn1cnc(Cl)c(Cl)c1=O.
What is the InChIKey of 5,6-dichloro-3-(2-methylbutyl)pyrimidin-4-one?
The InChIKey is LQEQWESDKWPRIV-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12Cl2N2O/c1-3-6(2)4-13-5-12-8(11)7(10)9(13)14/h5-6H,3-4H2,1-2H3.
What are the key properties of 5,6-dichloro-3-(2-methylbutyl)pyrimidin-4-one?
5,6-dichloro-3-(2-methylbutyl)pyrimidin-4-one has a molecular weight of 235.11 g/mol, XLogP of 2.60, 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-(2-methylbutyl)pyrimidin-4-one is sourced from PubChem (CID 114582889), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).