4-amino-2-methylpyrimidine-5-carbonitrile

• ChemBase ID: 59001
• Molecular Formular: C6H6N4
• Molecular Mass: 134.13864
• Monoisotopic Mass: 134.05924621
• SMILES: n1cc(c(nc1C)N)C#N
• Canonical SMILES: N#Cc1cnc(nc1N)C
• InChI: InChI=1S/C6H6N4/c1-4-9-3-5(2-7)6(8)10-4/h3H,1H3,(H2,8,9,10)
• InChIKey: YBPNIILOUYAGIF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-amino-2-methylpyrimidine-5-carbonitrile
• IUPAC Traditional name: 4-amino-2-methylpyrimidine-5-carbonitrile
• Synonyms: 4-Amino-2-methylpyrimidine-5-carbonitrile; 4-Amino-5-cyano-2-methylpyrimidine; 4-Amino-2-methylpyrimidine-5-carbonitrile 98%; 4-Amino-2-methyl-5-pyrimidinecarbonitrile; 5-Cyano-4-amino-2-methylpyrimidine; NSC 459; Pynitrile; 4-Amino-5-cyano-2-methylpyrimidine

Database IDs

• CAS Number: 698-29-3
• MDL Number: MFCD00084875
• PubChem SID: 162063764
• PubChem CID: 69682

CALCULATED PROPERTIES

• Acid pKa: 18.604883
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.2528121
• LogD (pH = 7.4): 0.2539831
• Log P: 0.25399807
• Molar Refractivity: 38.0822 cm^3
• Polarizability: 13.297043 Å^3
• Polar Surface Area: 75.59 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: DMSO; Ethanol; Methanol
• Apperance: Pale Brown Solid
• Melting Point: 248-249°C; 249-252°C; 253 - 255°C
• Hydrophobicity(logP): -1.474

Safety Information

• Storage Condition: -20°C Freezer
• Storage Warning: Harmful; IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%