(6-amino-5,6,7,8-tetrahydroquinazolin-2-yl)urea

• ChemBase ID: 280149
• Molecular Formular: C9H13N5O
• Molecular Mass: 207.23242
• Monoisotopic Mass: 207.11201006
• SMILES: c1(NC(=O)N)nc2c(cn1)CC(N)CC2
• Canonical SMILES: NC1CCc2c(C1)cnc(n2)NC(=O)N
• InChI: InChI=1S/C9H13N5O/c10-6-1-2-7-5(3-6)4-12-9(13-7)14-8(11)15/h4,6H,1-3,10H2,(H3,11,12,13,14,15)
• InChIKey: SEIGVCFDRGXPHL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (6-amino-5,6,7,8-tetrahydroquinazolin-2-yl)urea
• IUPAC Traditional name: 6-amino-5,6,7,8-tetrahydroquinazolin-2-ylurea
• Synonyms: N-(6-amino-5,6,7,8-tetrahydroquinazolin-2-yl)urea

Database IDs

• MDL Number: MFCD09040772
• PubChem SID: 180665680
• PubChem CID: 16228808

CALCULATED PROPERTIES

• Acid pKa: 12.025325
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): -3.5491314
• LogD (pH = 7.4): -2.9156723
• Log P: -0.53474385
• Molar Refractivity: 56.5934 cm^3
• Polarizability: 20.769112 Å^3
• Polar Surface Area: 106.92 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): -0.562

Product Information

• Purity: 95%