2-amino-6-methyl-5-(pyridin-4-ylsulfanyl)-1,4-dihydroquinazolin-4-one

• ChemBase ID: 128644
• Molecular Formular: C14H12N4OS
• Molecular Mass: 284.33628
• Monoisotopic Mass: 284.07318202
• SMILES: Cc1c(c2c(cc1)[nH]c(nc2=O)N)Sc1ccncc1
• Canonical SMILES: Cc1ccc2c(c1Sc1ccncc1)c(=O)nc([nH]2)N
• InChI: InChI=1S/C14H12N4OS/c1-8-2-3-10-11(13(19)18-14(15)17-10)12(8)20-9-4-6-16-7-5-9/h2-7H,1H3,(H3,15,17,18,19)
• InChIKey: XHWRWCSCBDLOLM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-amino-6-methyl-5-(pyridin-4-ylsulfanyl)-1,4-dihydroquinazolin-4-one
• IUPAC Traditional name: nolatrexed
• Synonyms: Nolatrexed

Database IDs

• CAS Number: 147149-76-6
• PubChem SID: 162222951
• PubChem CID: 108189
• Wikipedia Title: Nolatrexed

CALCULATED PROPERTIES

• Acid pKa: 9.61924
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 2.4471426
• LogD (pH = 7.4): 2.4959826
• Log P: 2.4991708
• Molar Refractivity: 81.3237 cm^3
• Polarizability: 29.826996 Å^3
• Polar Surface Area: 80.37 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true