Mls000738016
Basic information
- CAS
158661-61-1- Standard SMILES
O=c1ccnc(Nc2ccc(Cl)cc2)[nH]1- InChIKey
MEUBCTJJRTXLLI-UHFFFAOYSA-N- Molecular formula
- C10H8ClN3O
- Average molar mass
- 221.64 g/mol
- Monoisotopic mass
- 221.0355896
Names & identifiers
- Preferred name
- Mls000738016
- IUPAC
- 2-(4-chloroanilino)-1H-pyrimidin-6-one
- English name
- 2-(4-chloroanilino)-4(3H)-pyrimidinone
- Molecular formula
- C10H8ClN3O
- Molecular weight
- 221.64
Names & synonyms
158661-61-1MLS000738016DTXSID50281968RefChem:357100DTXCID302331222-((4-Chlorophenyl)amino)pyrimidin-4(1H)-one2-(4-chloroanilino)-1H-pyrimidin-6-oneHMS2764K09NSC236722-(4-Chloroanilino)pyrimidine-4-ol2-(4-chloroanilino)-4(3H)-pyrimidinoneOprea1_175383
Show more names
2-(4-chlorophenylamino)-1H-pyrimidine-4-one4(3H)-Pyrimidinone, 2-[(4-chlorophenyl)amino]-
CHEMBL1606404NSC-23672AKOS002388678SB600122-(4-chlorophenylamino)pyrimidin-4-oneSMR0003936922-(4-Chloroanilino)pyrimidin-4(3H)-oneAF-620/00296048
Database identifiers
- CAS
158661-61-1- PubChem CID
- 229747
- DTXSID
DTXSID50281968- ChEMBL
CHEMBL1606404- Nikkaji
- J783.994D
Properties
Computed structural properties
- XLogP
- 1.3
- Topological polar surface area
- 53.5 Ų
- Hydrogen bond donors
- 2
- Hydrogen bond acceptors
- 2
- Rotatable bonds
- 2
- Heavy atoms
- 15
- Formal charge
- 0
- Complexity
- 306
Physicochemical properties
- Melting point
- 242 · 242-244 °C
- Density
- 1.4 · 1.40±0.1 g/cm3(Predicted)
- pka
- 8.89 · 8.89±0.40(Predicted)
Chemistry & industry
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Compound notes
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