ethyl 1,6-dimethyl-2-oxo-4-(pyridin-3-yl)-1,2,3,4-tetrahydropyrimidine-5-carboxylate

• ChemBase ID: 43776
• Molecular Formular: C14H17N3O3
• Molecular Mass: 275.30308
• Monoisotopic Mass: 275.12699142
• SMILES: C1(=C(N(C(=O)NC1c1cnccc1)C)C)C(=O)OCC
• Canonical SMILES: CCOC(=O)C1=C(C)N(C(=O)NC1c1cccnc1)C
• InChI: InChI=1S/C14H17N3O3/c1-4-20-13(18)11-9(2)17(3)14(19)16-12(11)10-6-5-7-15-8-10/h5-8,12H,4H2,1-3H3,(H,16,19)
• InChIKey: WPSFOSVTKRGXRC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 1,6-dimethyl-2-oxo-4-(pyridin-3-yl)-1,2,3,4-tetrahydropyrimidine-5-carboxylate
• IUPAC Traditional name: ethyl 1,6-dimethyl-2-oxo-4-(pyridin-3-yl)-3,4-dihydropyrimidine-5-carboxylate
• Synonyms: Ethyl 1,6-dimethyl-2-oxo-4-(3-pyridinyl)-1,2,3,4-tetrahydro-5-pyrimidinecarboxylate

Database IDs

• MDL Number: MFCD02972683
• PubChem SID: 162048539
• PubChem CID: 16763679

CALCULATED PROPERTIES

• Acid pKa: 13.066491
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.1824432
• LogD (pH = 7.4): 0.24542403
• Log P: 0.24630599
• Molar Refractivity: 74.1737 cm^3
• Polarizability: 28.17065 Å^3
• Polar Surface Area: 71.53 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 124 - 126 °C; 124-126°C

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%