5-[(4-Bromophenyl)amino]-6-hydroxy-2-(methylsulfanyl)pyrimidin-4(3h)-one

HCID 247191

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Basic information

CAS: 6972-11-8
Standard SMILES: CSc1nc(O)c(Nc2ccc(Br)cc2)c(=O)[nH]1
InChIKey: DSQIPCHXLAHTFS-UHFFFAOYSA-N
Molecular formula: C11H10BrN3O2S
Average molar mass: 328.19 g/mol
Monoisotopic mass: 326.96771

Names & identifiers

Preferred name: 5-[(4-Bromophenyl)amino]-6-hydroxy-2-(methylsulfanyl)pyrimidin-4(3h)-one
IUPAC: 5-(4-bromoanilino)-4-hydroxy-2-methylsulfanyl-1H-pyrimidin-6-one

Names & synonyms

6972-11-85-[(4-bromophenyl)amino]-6-hydroxy-2-(methylsulfanyl)pyrimidin-4(3h)-oneNSC61549NCIOpen2_007710DTXSID40289478NSC-615495-(4-Bromoanilino)-6-hydroxy-2-(methylsulfanyl)pyrimidin-4(3H)-one

Database identifiers

CAS: 6972-11-8
PubChem CID: 247191
DTXSID: DTXSID40289478

Properties

Computed structural properties

XLogP: 2.5
Topological polar surface area: 99 Å²
Hydrogen bond donors: 3
Hydrogen bond acceptors: 5
Rotatable bonds: 3
Heavy atoms: 18
Formal charge: 0
Complexity: 403

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