5-bromo-3-methylpyrimidin-4-one

C5H5BrN2O — CID 824635

IUPAC5-bromo-3-methylpyrimidin-4-one
SMILESCn1cncc(Br)c1=O
InChIInChI=1S/C5H5BrN2O/c1-8-3-7-2-4(6)5(8)9/h2-3H,1H3
InChIKeyXESUZSMJHLRVDK-UHFFFAOYSA-N
MW189.01 g/mol
LogP0.54
Rot. Bonds

About 5-bromo-3-methylpyrimidin-4-one

5-bromo-3-methylpyrimidin-4-one (PubChem CID 824635) has the molecular formula C5H5BrN2O and a molecular weight of 189.01 g/mol. Its IUPAC name is 5-bromo-3-methylpyrimidin-4-one.

Molecular Properties

Compound Name5-bromo-3-methylpyrimidin-4-one
PubChem CID824635
Molecular FormulaC5H5BrN2O
Molecular Weight189.01 g/mol
Exact Mass187.96
IUPAC Name5-bromo-3-methylpyrimidin-4-one
SMILESCn1cncc(Br)c1=O
InChIInChI=1S/C5H5BrN2O/c1-8-3-7-2-4(6)5(8)9/h2-3H,1H3
InChIKeyXESUZSMJHLRVDK-UHFFFAOYSA-N
XLogP0.54
TPSA34.89 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500189.01
LogP ≤ 50.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

4(3H)-Pyrimidinone, 5-bromo-
CID 88256
5-Bromo-3-methyl-2-(methylthio)pyrimidin-4(3H)-one
CID 3264666
5-Fluoro-3-methylpyrimidin-4(3H)-one
CID 21602096
5-Bromo-3-(2,2,2-trifluoroethyl)-3,4-dihydropyrimidin-4-one
CID 66307880
5-Bromo-3-(2-oxopropyl)-3,4-dihydropyrimidin-4-one
CID 66310194
5-Bromo-3-(2,2-difluoroethyl)pyrimidin-4-one
CID 66308916
5-bromo-3-[(2S)-1,1,1-trifluoropropan-2-yl]pyrimidin-4-one
CID 170654509
5-bromo-3-[(2R)-1,1,1-trifluoropropan-2-yl]pyrimidin-4-one
CID 170654516
(5-Bromo-6-oxopyrimidin-1-yl)methyl-trifluoroboranuide
CID 66308318
5-Bromo-3-(difluoromethyl)pyrimidin-4-one
CID 66310841
5-Bromo-3-(3,3,3-trifluoropropyl)pyrimidin-4-one
CID 66310852
5-Bromo-3-(2-fluoroethyl)pyrimidin-4-one
CID 80694151

Frequently Asked Questions

What is the IUPAC name of 5-bromo-3-methylpyrimidin-4-one?
The IUPAC name of 5-bromo-3-methylpyrimidin-4-one (CID 824635) is 5-bromo-3-methylpyrimidin-4-one.
What is the SMILES notation for 5-bromo-3-methylpyrimidin-4-one?
The canonical SMILES for 5-bromo-3-methylpyrimidin-4-one is Cn1cncc(Br)c1=O.
What is the InChIKey of 5-bromo-3-methylpyrimidin-4-one?
The InChIKey is XESUZSMJHLRVDK-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H5BrN2O/c1-8-3-7-2-4(6)5(8)9/h2-3H,1H3.
What are the key properties of 5-bromo-3-methylpyrimidin-4-one?
5-bromo-3-methylpyrimidin-4-one has a molecular weight of 189.01 g/mol, XLogP of 0.54, 0 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-3-methylpyrimidin-4-one is sourced from PubChem (CID 824635), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).