2,6-diamino-5-{[3,4,5-tris(13C)methoxyphenyl]methyl}pyrimidin-4-ol

• ChemBase ID: 171406
• Molecular Formular: C14H18N4O4
• Molecular Mass: 309.29508451
• Monoisotopic Mass: 309.14286959
• SMILES: c1(c(c(cc(c1)Cc1c(nc(nc1O)N)N)O[13CH3])O[13CH3])O[13CH3]
• Canonical SMILES: [13CH3]Oc1c(O[13CH3])cc(cc1O[13CH3])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)/i1+1,2+1,3+1
• InChIKey: FYJKTYLNKCUCLP-VMIGTVKRSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,6-diamino-5-{[3,4,5-tris(^1^3C)methoxyphenyl]methyl}pyrimidin-4-ol
• IUPAC Traditional name: 2,6-diamino-5-{[3,4,5-tris(^1^3C)methoxyphenyl]methyl}pyrimidin-4-ol
• Synonyms: 2,6-Diamino-5-[(3,4,5-trimethoxyphenyl)methyl]-4(5H)-pyrimidinone-13C3; 4-Hydroxy Trimethoprim-13C3

Database IDs

• PubChem SID: 164227316
• PubChem CID: 71749393

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: Dimethyl Sulfoxide; Ethanol; Methanol
• Apperance: Off-white Solid

DETAILS

Toronto Research Chemicals - H971981

Trimethoprim-13C3 (T795616) derivative. Antibacterial properties.