5-bromo-3-[(1-methylcyclopropyl)methyl]pyrimidin-4-one

C9H11BrN2O — CID 166981747

IUPAC5-bromo-3-[(1-methylcyclopropyl)methyl]pyrimidin-4-one
SMILESCC1(Cn2cncc(Br)c2=O)CC1
InChIInChI=1S/C9H11BrN2O/c1-9(2-3-9)5-12-6-11-4-7(10)8(12)13/h4,6H,2-3,5H2,1H3
InChIKeyJIXKEBYQGJNLCR-UHFFFAOYSA-N
MW243.10 g/mol
LogP1.81
Rot. Bonds2

About 5-bromo-3-[(1-methylcyclopropyl)methyl]pyrimidin-4-one

5-bromo-3-[(1-methylcyclopropyl)methyl]pyrimidin-4-one (PubChem CID 166981747) has the molecular formula C9H11BrN2O and a molecular weight of 243.10 g/mol. Its IUPAC name is 5-bromo-3-[(1-methylcyclopropyl)methyl]pyrimidin-4-one.

Molecular Properties

Compound Name5-bromo-3-[(1-methylcyclopropyl)methyl]pyrimidin-4-one
PubChem CID166981747
Molecular FormulaC9H11BrN2O
Molecular Weight243.10 g/mol
Exact Mass242.01
IUPAC Name5-bromo-3-[(1-methylcyclopropyl)methyl]pyrimidin-4-one
SMILESCC1(Cn2cncc(Br)c2=O)CC1
InChIInChI=1S/C9H11BrN2O/c1-9(2-3-9)5-12-6-11-4-7(10)8(12)13/h4,6H,2-3,5H2,1H3
InChIKeyJIXKEBYQGJNLCR-UHFFFAOYSA-N
XLogP1.81
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 ≤ 51.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 5-bromo-3-[(1-methylcyclopropyl)methyl]pyrimidin-4-one?
The IUPAC name of 5-bromo-3-[(1-methylcyclopropyl)methyl]pyrimidin-4-one (CID 166981747) is 5-bromo-3-[(1-methylcyclopropyl)methyl]pyrimidin-4-one.
What is the SMILES notation for 5-bromo-3-[(1-methylcyclopropyl)methyl]pyrimidin-4-one?
The canonical SMILES for 5-bromo-3-[(1-methylcyclopropyl)methyl]pyrimidin-4-one is CC1(Cn2cncc(Br)c2=O)CC1.
What is the InChIKey of 5-bromo-3-[(1-methylcyclopropyl)methyl]pyrimidin-4-one?
The InChIKey is JIXKEBYQGJNLCR-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H11BrN2O/c1-9(2-3-9)5-12-6-11-4-7(10)8(12)13/h4,6H,2-3,5H2,1H3.
What are the key properties of 5-bromo-3-[(1-methylcyclopropyl)methyl]pyrimidin-4-one?
5-bromo-3-[(1-methylcyclopropyl)methyl]pyrimidin-4-one has a molecular weight of 243.10 g/mol, XLogP of 1.81, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-3-[(1-methylcyclopropyl)methyl]pyrimidin-4-one is sourced from PubChem (CID 166981747), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).