5,6-dichloro-3-(3,3-dimethylbutyl)pyrimidin-4-one

C10H14Cl2N2O — CID 114583035

IUPAC5,6-dichloro-3-(3,3-dimethylbutyl)pyrimidin-4-one
SMILESCC(C)(C)CCn1cnc(Cl)c(Cl)c1=O
InChIInChI=1S/C10H14Cl2N2O/c1-10(2,3)4-5-14-6-13-8(12)7(11)9(14)15/h6H,4-5H2,1-3H3
InChIKeyJFVYGHQYFQGTSP-UHFFFAOYSA-N
MW249.14 g/mol
LogP2.99
Rot. Bonds2

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

5,6-dichloro-3-(3,3-dimethylbutyl)pyrimidin-4-one (PubChem CID 114583035) has the molecular formula C10H14Cl2N2O and a molecular weight of 249.14 g/mol. Its IUPAC name is 5,6-dichloro-3-(3,3-dimethylbutyl)pyrimidin-4-one.

Molecular Properties

Compound Name5,6-dichloro-3-(3,3-dimethylbutyl)pyrimidin-4-one
PubChem CID114583035
Molecular FormulaC10H14Cl2N2O
Molecular Weight249.14 g/mol
Exact Mass248.05
IUPAC Name5,6-dichloro-3-(3,3-dimethylbutyl)pyrimidin-4-one
SMILESCC(C)(C)CCn1cnc(Cl)c(Cl)c1=O
InChIInChI=1S/C10H14Cl2N2O/c1-10(2,3)4-5-14-6-13-8(12)7(11)9(14)15/h6H,4-5H2,1-3H3
InChIKeyJFVYGHQYFQGTSP-UHFFFAOYSA-N
XLogP2.99
TPSA34.89 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.14
LogP ≤ 52.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

5,6-Dichloro-3-(3-methoxy-3-methylbutyl)pyrimidin-4-one
CID 103036363
6-(4,5-Dichloro-6-oxopyrimidin-1-yl)-2,2-dimethylhexanenitrile
CID 106713684
5,6-Dichloro-3-pentan-2-ylpyrimidin-4-one
CID 107885728
6-Chloro-3-(2-methylbutyl)pyrimidin-4-one
CID 114582021
6-Chloro-3-(3,3-dimethylbutyl)pyrimidin-4-one
CID 114582169
6-Chloro-3-(3-methylbutyl)pyrimidin-4-one
CID 114582241
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-pyrrolidin-1-ylpropyl)pyrimidin-4-one
CID 114582935
5,6-Dichloro-3-(2-methylprop-2-enyl)pyrimidin-4-one
CID 114582952
5,6-Dichloro-3-[2-(diethylamino)ethyl]pyrimidin-4-one
CID 114582970
5,6-Dichloro-3-(2-methylpentyl)pyrimidin-4-one
CID 114582971

Frequently Asked Questions

What is the IUPAC name of 5,6-dichloro-3-(3,3-dimethylbutyl)pyrimidin-4-one?
The IUPAC name of 5,6-dichloro-3-(3,3-dimethylbutyl)pyrimidin-4-one (CID 114583035) is 5,6-dichloro-3-(3,3-dimethylbutyl)pyrimidin-4-one.
What is the SMILES notation for 5,6-dichloro-3-(3,3-dimethylbutyl)pyrimidin-4-one?
The canonical SMILES for 5,6-dichloro-3-(3,3-dimethylbutyl)pyrimidin-4-one is CC(C)(C)CCn1cnc(Cl)c(Cl)c1=O.
What is the InChIKey of 5,6-dichloro-3-(3,3-dimethylbutyl)pyrimidin-4-one?
The InChIKey is JFVYGHQYFQGTSP-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H14Cl2N2O/c1-10(2,3)4-5-14-6-13-8(12)7(11)9(14)15/h6H,4-5H2,1-3H3.
What are the key properties of 5,6-dichloro-3-(3,3-dimethylbutyl)pyrimidin-4-one?
5,6-dichloro-3-(3,3-dimethylbutyl)pyrimidin-4-one has a molecular weight of 249.14 g/mol, XLogP of 2.99, 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-(3,3-dimethylbutyl)pyrimidin-4-one is sourced from PubChem (CID 114583035), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).