1,4,5,6-tetrahydropyrimidin-5-amine

• ChemBase ID: 279217
• Molecular Formular: C4H9N3
• Molecular Mass: 99.13436
• Monoisotopic Mass: 99.0796473
• SMILES: N1=CNCC(N)C1
• Canonical SMILES: NC1CNC=NC1
• InChI: InChI=1S/C4H9N3/c5-4-1-6-3-7-2-4/h3-4H,1-2,5H2,(H,6,7)
• InChIKey: YVHCUAOFFZBRON-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1,4,5,6-tetrahydropyrimidin-5-amine
• IUPAC Traditional name: 1,4,5,6-tetrahydropyrimidin-5-amine
• Synonyms: 1,4,5,6-tetrahydropyrimidin-5-amine

Database IDs

• MDL Number: MFCD19205873
• PubChem SID: 164335127
• PubChem CID: 54595198

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -4.2802734
• LogD (pH = 7.4): -3.6783733
• Log P: -1.4166151
• Molar Refractivity: 27.4769 cm^3
• Polarizability: 10.761097 Å^3
• Polar Surface Area: 50.41 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): -0.701

Product Information

• Purity: 95%