Basic information
- CAS
120991-13-1- Standard SMILES
Cc1cn(C=C=CCO)c(=O)[nH]c1=O- InChIKey
YBCVWATXZPOZBN-UHFFFAOYSA-N- Molecular formula
- C9H10N2O3
- Average molar mass
- 194.19 g/mol
- Monoisotopic mass
- 194.06914219
Names & identifiers
- Preferred name
- 1-(4-Hydroxybuta-1,2-dien-1-yl)-5-methylpyrimidine-2,4(1H,3H)-dione
- IUPAC
- 1-(4-hydroxybuta-1,2-dienyl)-5-methylpyrimidine-2,4-dione
Names & synonyms
120991-13-1ThymalleneCHEMBL135567DTXSID50332343N1-(4-Hydroxy-1,2-butadien-1-yl)thymine1-(4-hydroxybuta-1,2-dienyl)-5-methyl-pyrimidine-2,4-dione1-(4-Hydroxybuta-1,2-dien-1-yl)-5-methylpyrimidine-2,4(1H,3H)-dione2,4(1H,3H)-Pyrimidinedione, 1-(4-hydroxy-1,2-butadienyl)-5-methyl-
Database identifiers
- CAS
120991-13-1- PubChem CID
- 452018
- DTXSID
DTXSID50332343- ChEMBL
CHEMBL135567- Nikkaji
- J365.682I
Properties
Computed structural properties
- XLogP
- -1.3
- Topological polar surface area
- 69.6 Ų
- Hydrogen bond donors
- 2
- Hydrogen bond acceptors
- 3
- Rotatable bonds
- 2
- Heavy atoms
- 14
- Formal charge
- 0
- Complexity
- 351
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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