3-methylpyrimidin-4(3H)-one
Basic information
- CAS
6104-45-6- Standard SMILES
Cn1cnccc1=O- InChIKey
PSXLJUKMMIHADB-UHFFFAOYSA-N- Molecular formula
- C5H6N2O
- Average molar mass
- 110.11 g/mol
- Monoisotopic mass
- 110.04801282
Names & identifiers
- Preferred name
- 3-methylpyrimidin-4(3H)-one
- IUPAC
- 3-methylpyrimidin-4-one
Names & synonyms
3-methylpyrimidin-4(3H)-one6104-45-63-methylpyrimidin-4-one4(3H)-Pyrimidinone, 3-methyl-NSC178842NSC 178842SCHEMBL7623783-Methyl-3H-pyrimidin-4-oneSCHEMBL6954913SCHEMBL22436393SCHEMBL22834756SCHEMBL25280184
Show more names
PSXLJUKMMIHADB-UHFFFAOYSA-DTXSID103066613-Methyl-4(3H)-pyrimidinone #PSXLJUKMMIHADB-UHFFFAOYSA-N6-(1H)-Pyrimidinone, 1-methyl-MFCD00234097AKOS006273637NSC-178842
Database identifiers
- CAS
6104-45-6- PubChem CID
- 301417
- DTXSID
DTXSID10306661- Nikkaji
- J854.406I
Properties
Computed structural properties
- XLogP
- -0.5
- Topological polar surface area
- 32.7 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 2
- Rotatable bonds
- 0
- Heavy atoms
- 8
- Formal charge
- 0
- Complexity
- 160
Experimental & physicochemical properties
SpringerMaterials PropertiesChemical shift
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Related reactions
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Compound notes
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