{5H,6H,7H,8H-pyrido[4,3-d]pyrimidin-2-yl}urea

• ChemBase ID: 280150
• Molecular Formular: C8H11N5O
• Molecular Mass: 193.20584
• Monoisotopic Mass: 193.09636
• SMILES: c1(NC(=O)N)nc2c(cn1)CNCC2
• Canonical SMILES: NC(=O)Nc1ncc2c(n1)CCNC2
• InChI: InChI=1S/C8H11N5O/c9-7(14)13-8-11-4-5-3-10-2-1-6(5)12-8/h4,10H,1-3H2,(H3,9,11,12,13,14)
• InChIKey: ZEFOAOICPGMFOL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: {5H,6H,7H,8H-pyrido[4,3-d]pyrimidin-2-yl}urea
• IUPAC Traditional name: 5H,6H,7H,8H-pyrido[4,3-d]pyrimidin-2-ylurea
• Synonyms: N-5,6,7,8-tetrahydropyrido[4,3-d]pyrimidin-2-ylurea

Database IDs

• MDL Number: MFCD09040773
• PubChem SID: 180665681
• PubChem CID: 16228809

CALCULATED PROPERTIES

• Acid pKa: 11.963336
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): -3.5249748
• LogD (pH = 7.4): -1.8435634
• Log P: -0.7392529
• Molar Refractivity: 52.1878 cm^3
• Polarizability: 19.010456 Å^3
• Polar Surface Area: 92.93 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): -0.844

Product Information

• Purity: 95%