2-((3-Nitro-2-pyridinyl)thio)4-pyrimidinamine

HCID 100748

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Basic information

CAS: 73768-46-4
Standard SMILES: Nc1ccnc(Sc2ncccc2[N+](=O)[O-])n1
InChIKey: PRCWVBDBAVJMLE-UHFFFAOYSA-N
Molecular formula: C9H7N5O2S
Average molar mass: 249.25 g/mol
Monoisotopic mass: 249.03204566

Names & identifiers

Preferred name: 2-((3-Nitro-2-pyridinyl)thio)4-pyrimidinamine
IUPAC: 2-[(3-nitro-2-pyridinyl)sulfanyl]pyrimidin-4-amine

Names & synonyms

NSC 36049973768-46-44-Pyrimidinamine, 2-((3-nitro-2-pyridinyl)thio)-B2M8B7789DNSC-360499UNII-B2M8B7789DDTXSID402241222-((3-Nitro-2-pyridinyl)thio)4-pyrimidinamineRefChem:197501DTXCID401466132-[(3-nitropyridin-2-yl)sulfanyl]pyrimidin-4-amineNSC360499

Database identifiers

CAS: 73768-46-4
PubChem CID: 100748
DTXSID: DTXSID40224122
UNII: B2M8B7789D

Properties

Computed structural properties

XLogP: 1.4
Topological polar surface area: 136 Å²
Hydrogen bond donors: 1
Hydrogen bond acceptors: 7
Rotatable bonds: 2
Heavy atoms: 17
Formal charge: 0
Complexity: 275

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