3-(4-aminophenyl)-6-fluoro-7-(methylamino)-1,2,3,4-tetrahydroquinazoline-2,4-dione

• ChemBase ID: 180251
• Molecular Formular: C15H13FN4O2
• Molecular Mass: 300.2877232
• Monoisotopic Mass: 300.1022539
• SMILES: n1(c(=O)c2c([nH]c1=O)cc(c(c2)F)NC)c1ccc(N)cc1
• Canonical SMILES: CNc1cc2[nH]c(=O)n(c(=O)c2cc1F)c1ccc(cc1)N
• InChI: InChI=1S/C15H13FN4O2/c1-18-13-7-12-10(6-11(13)16)14(21)20(15(22)19-12)9-4-2-8(17)3-5-9/h2-7,18H,17H2,1H3,(H,19,22)
• InChIKey: CSUGIYPBKRLZAN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(4-aminophenyl)-6-fluoro-7-(methylamino)-1,2,3,4-tetrahydroquinazoline-2,4-dione
• IUPAC Traditional name: 3-(4-aminophenyl)-6-fluoro-7-(methylamino)-1H-quinazoline-2,4-dione
• Synonyms: 3-(4-aminophenyl)-6-fluoro-7-(methylamino)quinazoline-2,4(1H,3H)-dione

Database IDs

• CAS Number: 936501-00-7
• PubChem SID: 164236161
• PubChem CID: 24778121

CALCULATED PROPERTIES

• Acid pKa: 10.432837
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): 1.4141676
• LogD (pH = 7.4): 1.4147416
• Log P: 1.4151362
• Molar Refractivity: 83.561 cm^3
• Polarizability: 29.08722 Å^3
• Polar Surface Area: 87.46 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true