5-bromo-3-(3-chloro-2-methylpropyl)-2-methylpyrimidin-4-one

C9H12BrClN2O — CID 66309218

IUPAC5-bromo-3-(3-chloro-2-methylpropyl)-2-methylpyrimidin-4-one
SMILESCc1ncc(Br)c(=O)n1CC(C)CCl
InChIInChI=1S/C9H12BrClN2O/c1-6(3-11)5-13-7(2)12-4-8(10)9(13)14/h4,6H,3,5H2,1-2H3
InChIKeySDJZMKLIGNTARJ-UHFFFAOYSA-N
MW279.56 g/mol
LogP2.19
Rot. Bonds3

About 5-bromo-3-(3-chloro-2-methylpropyl)-2-methylpyrimidin-4-one

5-bromo-3-(3-chloro-2-methylpropyl)-2-methylpyrimidin-4-one (PubChem CID 66309218) has the molecular formula C9H12BrClN2O and a molecular weight of 279.56 g/mol. Its IUPAC name is 5-bromo-3-(3-chloro-2-methylpropyl)-2-methylpyrimidin-4-one.

Molecular Properties

Compound Name5-bromo-3-(3-chloro-2-methylpropyl)-2-methylpyrimidin-4-one
PubChem CID66309218
Molecular FormulaC9H12BrClN2O
Molecular Weight279.56 g/mol
Exact Mass277.98
IUPAC Name5-bromo-3-(3-chloro-2-methylpropyl)-2-methylpyrimidin-4-one
SMILESCc1ncc(Br)c(=O)n1CC(C)CCl
InChIInChI=1S/C9H12BrClN2O/c1-6(3-11)5-13-7(2)12-4-8(10)9(13)14/h4,6H,3,5H2,1-2H3
InChIKeySDJZMKLIGNTARJ-UHFFFAOYSA-N
XLogP2.19
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 ≤ 52.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-bromo-3-(3-chloro-2-methylpropyl)-2-methylpyrimidin-4-one?
The IUPAC name of 5-bromo-3-(3-chloro-2-methylpropyl)-2-methylpyrimidin-4-one (CID 66309218) is 5-bromo-3-(3-chloro-2-methylpropyl)-2-methylpyrimidin-4-one.
What is the SMILES notation for 5-bromo-3-(3-chloro-2-methylpropyl)-2-methylpyrimidin-4-one?
The canonical SMILES for 5-bromo-3-(3-chloro-2-methylpropyl)-2-methylpyrimidin-4-one is Cc1ncc(Br)c(=O)n1CC(C)CCl.
What is the InChIKey of 5-bromo-3-(3-chloro-2-methylpropyl)-2-methylpyrimidin-4-one?
The InChIKey is SDJZMKLIGNTARJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12BrClN2O/c1-6(3-11)5-13-7(2)12-4-8(10)9(13)14/h4,6H,3,5H2,1-2H3.
What are the key properties of 5-bromo-3-(3-chloro-2-methylpropyl)-2-methylpyrimidin-4-one?
5-bromo-3-(3-chloro-2-methylpropyl)-2-methylpyrimidin-4-one has a molecular weight of 279.56 g/mol, XLogP of 2.19, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-3-(3-chloro-2-methylpropyl)-2-methylpyrimidin-4-one is sourced from PubChem (CID 66309218), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).