5-Chloro-2-heptadecyl-6-hydroxypyrimidin-4(3h)-one
Basic information
- CAS
1245-96-1- Standard SMILES
CCCCCCCCCCCCCCCCCc1nc(O)c(Cl)c(=O)[nH]1- InChIKey
BPWCVPREKZTHBL-UHFFFAOYSA-N- Molecular formula
- C21H37ClN2O2
- Average molar mass
- 385 g/mol
- Monoisotopic mass
- 384.2543561
Names & identifiers
- Preferred name
- 5-Chloro-2-heptadecyl-6-hydroxypyrimidin-4(3h)-one
- IUPAC
- 5-chloro-2-heptadecyl-4-hydroxy-1H-pyrimidin-6-one
Names & synonyms
1245-96-15-chloro-2-heptadecyl-6-hydroxypyrimidin-4(3h)-oneNSC67796DTXSID40290286NSC-67796
Database identifiers
- CAS
1245-96-1- PubChem CID
- 249452
- DTXSID
DTXSID40290286
Properties
Computed structural properties
- XLogP
- 8.4
- Topological polar surface area
- 61.7 Ų
- Hydrogen bond donors
- 2
- Hydrogen bond acceptors
- 3
- Rotatable bonds
- 16
- Heavy atoms
- 26
- Formal charge
- 0
- Complexity
- 461
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Compound notes
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