5-bromo-6-methyl-3-(2-methylpropyl)pyrimidin-4-one

C9H13BrN2O — CID 66308537

IUPAC5-bromo-6-methyl-3-(2-methylpropyl)pyrimidin-4-one
SMILESCc1ncn(CC(C)C)c(=O)c1Br
InChIInChI=1S/C9H13BrN2O/c1-6(2)4-12-5-11-7(3)8(10)9(12)13/h5-6H,4H2,1-3H3
InChIKeyKCHPAOKYJFSFDX-UHFFFAOYSA-N
MW245.12 g/mol
LogP1.97
Rot. Bonds2

About 5-bromo-6-methyl-3-(2-methylpropyl)pyrimidin-4-one

5-bromo-6-methyl-3-(2-methylpropyl)pyrimidin-4-one (PubChem CID 66308537) has the molecular formula C9H13BrN2O and a molecular weight of 245.12 g/mol. Its IUPAC name is 5-bromo-6-methyl-3-(2-methylpropyl)pyrimidin-4-one.

Molecular Properties

Compound Name5-bromo-6-methyl-3-(2-methylpropyl)pyrimidin-4-one
PubChem CID66308537
Molecular FormulaC9H13BrN2O
Molecular Weight245.12 g/mol
Exact Mass244.02
IUPAC Name5-bromo-6-methyl-3-(2-methylpropyl)pyrimidin-4-one
SMILESCc1ncn(CC(C)C)c(=O)c1Br
InChIInChI=1S/C9H13BrN2O/c1-6(2)4-12-5-11-7(3)8(10)9(12)13/h5-6H,4H2,1-3H3
InChIKeyKCHPAOKYJFSFDX-UHFFFAOYSA-N
XLogP1.97
TPSA34.89 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500245.12
LogP ≤ 51.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 5-bromo-6-methyl-3-(2-methylpropyl)pyrimidin-4-one?
The IUPAC name of 5-bromo-6-methyl-3-(2-methylpropyl)pyrimidin-4-one (CID 66308537) is 5-bromo-6-methyl-3-(2-methylpropyl)pyrimidin-4-one.
What is the SMILES notation for 5-bromo-6-methyl-3-(2-methylpropyl)pyrimidin-4-one?
The canonical SMILES for 5-bromo-6-methyl-3-(2-methylpropyl)pyrimidin-4-one is Cc1ncn(CC(C)C)c(=O)c1Br.
What is the InChIKey of 5-bromo-6-methyl-3-(2-methylpropyl)pyrimidin-4-one?
The InChIKey is KCHPAOKYJFSFDX-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H13BrN2O/c1-6(2)4-12-5-11-7(3)8(10)9(12)13/h5-6H,4H2,1-3H3.
What are the key properties of 5-bromo-6-methyl-3-(2-methylpropyl)pyrimidin-4-one?
5-bromo-6-methyl-3-(2-methylpropyl)pyrimidin-4-one has a molecular weight of 245.12 g/mol, XLogP of 1.97, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-6-methyl-3-(2-methylpropyl)pyrimidin-4-one is sourced from PubChem (CID 66308537), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).