1,3-dimethyl-8-(trifluoromethyl)-1H,2H,3H,4H,5H,6H-pyrido[3,2-d]pyrimidine-2,4,6-trione

• ChemBase ID: 43257
• Molecular Formular: C10H8F3N3O3
• Molecular Mass: 275.1840296
• Monoisotopic Mass: 275.05177579
• SMILES: c1(=O)n(c(=O)c2c(n1C)c(cc(=O)[nH]2)C(F)(F)F)C
• Canonical SMILES: O=c1[nH]c2c(=O)n(C)c(=O)n(c2c(c1)C(F)(F)F)C
• InChI: InChI=1S/C10H8F3N3O3/c1-15-7-4(10(11,12)13)3-5(17)14-6(7)8(18)16(2)9(15)19/h3H,1-2H3,(H,14,17)
• InChIKey: DMTVWBHUOAKNSL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1,3-dimethyl-8-(trifluoromethyl)-1H,2H,3H,4H,5H,6H-pyrido[3,2-d]pyrimidine-2,4,6-trione
• IUPAC Traditional name: 1,3-dimethyl-8-(trifluoromethyl)-5H-pyrido[3,2-d]pyrimidine-2,4,6-trione
• Synonyms: 1,3-Dimethyl-1,2,3,4,5,6-hexahydro-8-(trifluoromethyl)-2,4,6-trioxopyrido[3,2-d]pyrimidine; 1,5-Dihydro-1,3-dimethyl-8-(trifluoromethyl)pyrido[3,2-d]pyrimidine-2,4,6(3H)-trione; 1,3-Dimethyl-8-(trifluoromethyl)-1,5-dihydropyrido[3,2-d]pyrimidine-2,4,6(3H)-trione

Database IDs

• CAS Number: 952183-38-9
• MDL Number: MFCD09607925
• PubChem SID: 162048020
• PubChem CID: 24213810

CALCULATED PROPERTIES

• Acid pKa: 8.18701
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.6401006
• LogD (pH = 7.4): -0.6969894
• Log P: -0.6393105
• Molar Refractivity: 58.951 cm^3
• Polarizability: 20.5976 Å^3
• Polar Surface Area: 69.72 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 171 - 174 °C; 171-174°C

Safety Information

• Storage Warning: Harmful; IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%