5-bromo-2-methyl-3-(2-methylprop-2-enyl)pyrimidin-4-one

C9H11BrN2O — CID 66309012

IUPAC5-bromo-2-methyl-3-(2-methylprop-2-enyl)pyrimidin-4-one
SMILESC=C(C)Cn1c(C)ncc(Br)c1=O
InChIInChI=1S/C9H11BrN2O/c1-6(2)5-12-7(3)11-4-8(10)9(12)13/h4H,1,5H2,2-3H3
InChIKeyUVSISAULEZLIRR-UHFFFAOYSA-N
MW243.10 g/mol
LogP1.89
Rot. Bonds2

About 5-bromo-2-methyl-3-(2-methylprop-2-enyl)pyrimidin-4-one

5-bromo-2-methyl-3-(2-methylprop-2-enyl)pyrimidin-4-one (PubChem CID 66309012) has the molecular formula C9H11BrN2O and a molecular weight of 243.10 g/mol. Its IUPAC name is 5-bromo-2-methyl-3-(2-methylprop-2-enyl)pyrimidin-4-one.

Molecular Properties

Compound Name5-bromo-2-methyl-3-(2-methylprop-2-enyl)pyrimidin-4-one
PubChem CID66309012
Molecular FormulaC9H11BrN2O
Molecular Weight243.10 g/mol
Exact Mass242.01
IUPAC Name5-bromo-2-methyl-3-(2-methylprop-2-enyl)pyrimidin-4-one
SMILESC=C(C)Cn1c(C)ncc(Br)c1=O
InChIInChI=1S/C9H11BrN2O/c1-6(2)5-12-7(3)11-4-8(10)9(12)13/h4H,1,5H2,2-3H3
InChIKeyUVSISAULEZLIRR-UHFFFAOYSA-N
XLogP1.89
TPSA34.89 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500243.10
LogP ≤ 51.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-bromo-2-methyl-3-(2-methylprop-2-enyl)pyrimidin-4-one?
The IUPAC name of 5-bromo-2-methyl-3-(2-methylprop-2-enyl)pyrimidin-4-one (CID 66309012) is 5-bromo-2-methyl-3-(2-methylprop-2-enyl)pyrimidin-4-one.
What is the SMILES notation for 5-bromo-2-methyl-3-(2-methylprop-2-enyl)pyrimidin-4-one?
The canonical SMILES for 5-bromo-2-methyl-3-(2-methylprop-2-enyl)pyrimidin-4-one is C=C(C)Cn1c(C)ncc(Br)c1=O.
What is the InChIKey of 5-bromo-2-methyl-3-(2-methylprop-2-enyl)pyrimidin-4-one?
The InChIKey is UVSISAULEZLIRR-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H11BrN2O/c1-6(2)5-12-7(3)11-4-8(10)9(12)13/h4H,1,5H2,2-3H3.
What are the key properties of 5-bromo-2-methyl-3-(2-methylprop-2-enyl)pyrimidin-4-one?
5-bromo-2-methyl-3-(2-methylprop-2-enyl)pyrimidin-4-one has a molecular weight of 243.10 g/mol, XLogP of 1.89, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-2-methyl-3-(2-methylprop-2-enyl)pyrimidin-4-one is sourced from PubChem (CID 66309012), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).