5-nitropyrimidine-4,6-diamine

• ChemBase ID: 67986
• Molecular Formular: C4H5N5O2
• Molecular Mass: 155.1148
• Monoisotopic Mass: 155.04432443
• SMILES: c1nc(c(c(n1)N)[N+](=O)[O-])N
• Canonical SMILES: [O-][N+](=O)c1c(N)ncnc1N
• InChI: InChI=1S/C4H5N5O2/c5-3-2(9(10)11)4(6)8-1-7-3/h1H,(H4,5,6,7,8)
• InChIKey: KUCFBGFPXUXWBQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-nitropyrimidine-4,6-diamine
• IUPAC Traditional name: 5-nitropyrimidine-4,6-diamine
• Synonyms: 4,6-Diamino-5-nitropyrimidine; 4,6-Diamino-5-nitropyrimidine; 5-nitropyrimidine-4,6-diamine; 4,6-二氨基-5-硝基嘧啶

Database IDs

• CAS Number: 2164-84-3
• MDL Number: MFCD00023268
• PubChem SID: 162033718
• PubChem CID: 231144

CALCULATED PROPERTIES

• Acid pKa: 14.968775
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): 0.8184984
• LogD (pH = 7.4): 0.82075393
• Log P: 0.8207828
• Molar Refractivity: 39.0706 cm^3
• Polarizability: 12.899879 Å^3
• Polar Surface Area: 120.96 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95+%
• Empirical Formula (Hill Notation): C4H5N5O2