6-(2,6-dibromophenyl)pyrido[2,3-d]pyrimidine-2,7-diamine

• ChemBase ID: 5771
• Molecular Formular: C13H9Br2N5
• Molecular Mass: 395.05206
• Monoisotopic Mass: 392.92246931
• SMILES: Brc1cccc(Br)c1c1cc2cnc(nc2nc1N)N
• Canonical SMILES: Nc1ncc2c(n1)nc(c(c2)c1c(Br)cccc1Br)N
• InChI: InChI=1S/C13H9Br2N5/c14-8-2-1-3-9(15)10(8)7-4-6-5-18-13(17)20-12(6)19-11(7)16/h1-5H,(H4,16,17,18,19,20)
• InChIKey: HGIPWJYTPOHUGK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-(2,6-dibromophenyl)pyrido[2,3-d]pyrimidine-2,7-diamine
• IUPAC Traditional name: 6-(2,6-dibromophenyl)pyrido[2,3-d]pyrimidine-2,7-diamine
• Synonyms: 6-(2,6-dibromophenyl)pyrido[2,3-d]pyrimidine-2,7-diamine

Database IDs

• CAS Number: 179343-23-8
• MDL Number: MFCD12828288
• PubChem SID: 160969198; 99444615
• PubChem CID: 5328120

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.822467
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 3.2936976
• LogD (pH = 7.4): 3.3320043
• Log P: 3.332517
• Molar Refractivity: 88.2585 cm^3
• Polarizability: 33.28476 Å^3
• Polar Surface Area: 90.71 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

ALOGPS 2.1

• Log P: 3.02
• LOG S: -4.09
• Solubility (Water): 3.18e-02 g/l

PROPERTIES

Product Information

• Purity: 95+%

DETAILS

DrugBank - DB08144

Drug information: experimental