5-bromo-6-chloro-3-(2-methylbutyl)pyrimidin-4-one

C9H12BrClN2O — CID 114583315

IUPAC5-bromo-6-chloro-3-(2-methylbutyl)pyrimidin-4-one
SMILESCCC(C)Cn1cnc(Cl)c(Br)c1=O
InChIInChI=1S/C9H12BrClN2O/c1-3-6(2)4-13-5-12-8(11)7(10)9(13)14/h5-6H,3-4H2,1-2H3
InChIKeyNJNWKPCTXFCOQP-UHFFFAOYSA-N
MW279.56 g/mol
LogP2.71
Rot. Bonds3

About 5-bromo-6-chloro-3-(2-methylbutyl)pyrimidin-4-one

5-bromo-6-chloro-3-(2-methylbutyl)pyrimidin-4-one (PubChem CID 114583315) has the molecular formula C9H12BrClN2O and a molecular weight of 279.56 g/mol. Its IUPAC name is 5-bromo-6-chloro-3-(2-methylbutyl)pyrimidin-4-one.

Molecular Properties

Compound Name5-bromo-6-chloro-3-(2-methylbutyl)pyrimidin-4-one
PubChem CID114583315
Molecular FormulaC9H12BrClN2O
Molecular Weight279.56 g/mol
Exact Mass277.98
IUPAC Name5-bromo-6-chloro-3-(2-methylbutyl)pyrimidin-4-one
SMILESCCC(C)Cn1cnc(Cl)c(Br)c1=O
InChIInChI=1S/C9H12BrClN2O/c1-3-6(2)4-13-5-12-8(11)7(10)9(13)14/h5-6H,3-4H2,1-2H3
InChIKeyNJNWKPCTXFCOQP-UHFFFAOYSA-N
XLogP2.71
TPSA34.89 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.56
LogP ≤ 52.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 5-bromo-6-chloro-3-(2-methylbutyl)pyrimidin-4-one?
The IUPAC name of 5-bromo-6-chloro-3-(2-methylbutyl)pyrimidin-4-one (CID 114583315) is 5-bromo-6-chloro-3-(2-methylbutyl)pyrimidin-4-one.
What is the SMILES notation for 5-bromo-6-chloro-3-(2-methylbutyl)pyrimidin-4-one?
The canonical SMILES for 5-bromo-6-chloro-3-(2-methylbutyl)pyrimidin-4-one is CCC(C)Cn1cnc(Cl)c(Br)c1=O.
What is the InChIKey of 5-bromo-6-chloro-3-(2-methylbutyl)pyrimidin-4-one?
The InChIKey is NJNWKPCTXFCOQP-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12BrClN2O/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-bromo-6-chloro-3-(2-methylbutyl)pyrimidin-4-one?
5-bromo-6-chloro-3-(2-methylbutyl)pyrimidin-4-one has a molecular weight of 279.56 g/mol, XLogP of 2.71, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-6-chloro-3-(2-methylbutyl)pyrimidin-4-one is sourced from PubChem (CID 114583315), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).