2,4-diamino-5-[(3,4,5-trimethoxyphenyl)methyl]pyrimidin-1-ium

• ChemBase ID: 2826
• Molecular Formular: C14H19N4O3+
• Molecular Mass: 291.32566
• Monoisotopic Mass: 291.14571549
• SMILES: [nH+]1c(N)nc(N)c(c1)Cc1cc(c(c(c1)OC)OC)OC
• Canonical SMILES: COc1cc(Cc2c[nH+]c(nc2N)N)cc(c1OC)OC
• InChI: InChI=1S/C14H18N4O3/c1-19-10-5-8(6-11(20-2)12(10)21-3)4-9-7-17-14(16)18-13(9)15/h5-7H,4H2,1-3H3,(H4,15,16,17,18)/p+1
• InChIKey: IEDVJHCEMCRBQM-UHFFFAOYSA-O

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,4-diamino-5-[(3,4,5-trimethoxyphenyl)methyl]pyrimidin-1-ium
• IUPAC Traditional name: 2,4-diamino-5-[(3,4,5-trimethoxyphenyl)methyl]pyrimidin-1-ium
• Synonyms: 2,4-Diamino-5-(3,4,5-Trimethoxy-Benzyl)-Pyrimidin-1-Ium

Database IDs

• PubChem SID: 160966274; 46508671
• PubChem CID: 446998

CALCULATED PROPERTIES

JChem

• Acid pKa: 17.334406
• H Acceptors: 6
• H Donor: 3
• LogD (pH = 5.5): 0.020083463
• LogD (pH = 7.4): 1.0960962
• Log P: 1.2839073
• Molar Refractivity: 81.6702 cm^3
• Polarizability: 30.000452 Å^3
• Polar Surface Area: 106.76 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

ALOGPS 2.1

• Log P: 0.03
• LOG S: -3.06
• Solubility (Water): 2.83e-01 g/l

DETAILS

DrugBank - DB03125

Drug information: experimental