2,6-diamino-5-[(3,4,5-trimethoxyphenyl)methyl]pyrimidin-4-ol

• ChemBase ID: 171405
• Molecular Formular: C14H18N4O4
• Molecular Mass: 306.31712
• Monoisotopic Mass: 306.13280508
• SMILES: c1(c(c(cc(c1)Cc1c(nc(nc1O)N)N)OC)OC)OC
• Canonical SMILES: COc1c(OC)cc(cc1OC)Cc1c(N)nc(nc1O)N
• InChI: InChI=1S/C14H18N4O4/c1-20-9-5-7(6-10(21-2)11(9)22-3)4-8-12(15)17-14(16)18-13(8)19/h5-6H,4H2,1-3H3,(H5,15,16,17,18,19)
• InChIKey: FYJKTYLNKCUCLP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,6-diamino-5-[(3,4,5-trimethoxyphenyl)methyl]pyrimidin-4-ol
• IUPAC Traditional name: 6-hydroxy tmp
• Synonyms: 2,6-Diamino-5-[(3,4,5-trimethoxyphenyl)methyl]-4(5H)-pyrimidinone; 4-Hydroxy Trimethoprim

Database IDs

• CAS Number: 112678-48-5
• PubChem SID: 164227315
• PubChem CID: 12577407

CALCULATED PROPERTIES

• Acid pKa: 12.73777
• H Acceptors: 8
• H Donor: 3
• LogD (pH = 5.5): 1.5732678
• LogD (pH = 7.4): 1.5747782
• Log P: 1.5747995
• Molar Refractivity: 83.8038 cm^3
• Polarizability: 30.406105 Å^3
• Polar Surface Area: 125.74 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: Methanol; Dimethyl Sulfoxide ,Ethanol
• Apperance: White Powder

DETAILS

Toronto Research Chemicals - H971980

Trimethoprim (T795615) derivative. Antibacterial properties.