Basic information
- CAS
198827-85-9- Standard SMILES
C#CCn1cc(C)c(=O)[nH]c1=O- InChIKey
ZUMHKCBZOOHRSN-UHFFFAOYSA-N- Molecular formula
- C8H8N2O2
- Average molar mass
- 164.16 g/mol
- Monoisotopic mass
- 164.0585775
Names & identifiers
- Preferred name
- 2,4(1H,3H)-Pyrimidinedione, 5-methyl-1-(2-propynyl)-
- IUPAC
- 5-methyl-1-prop-2-ynylpyrimidine-2,4-dione
Names & synonyms
2,4(1H,3H)-Pyrimidinedione, 5-methyl-1-(2-propynyl)-198827-85-9DTXSID90333197RefChem:245363DTXCID002842871-PropargylthymineN-1-PropargylthymineSCHEMBL13403292AKOS0147777555-methyl-1-prop-2-ynyl-pyrimidine-2,4-dione5-Methyl-1-(prop-2-yn-1-yl)pyrimidine-2,4(1H,3H)-dione
Database identifiers
- CAS
198827-85-9- PubChem CID
- 489882
- DTXSID
DTXSID90333197- Nikkaji
- J971.973C
Properties
Computed structural properties
- XLogP
- -0.4
- Topological polar surface area
- 49.4 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 2
- Rotatable bonds
- 1
- Heavy atoms
- 12
- Formal charge
- 0
- Complexity
- 308
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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