{[(4,6-dimethoxypyrimidin-2-yl)amino]methylidene}amino 3-chloro-2,2-dimethylpropanoate

• ChemBase ID: 79410
• Molecular Formular: C12H17ClN4O4
• Molecular Mass: 316.74078
• Monoisotopic Mass: 316.09383272
• SMILES: n1c(nc(cc1OC)OC)N/C=N/OC(=O)C(CCl)(C)C
• Canonical SMILES: ClCC(C(=O)O/N=C/Nc1nc(OC)cc(n1)OC)(C)C
• InChI: InChI=1S/C12H17ClN4O4/c1-12(2,6-13)10(18)21-15-7-14-11-16-8(19-3)5-9(17-11)20-4/h5,7H,6H2,1-4H3,(H,14,15,16,17)
• InChIKey: ZGIOIDRZCHYJGC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: {[(4,6-dimethoxypyrimidin-2-yl)amino]methylidene}amino 3-chloro-2,2-dimethylpropanoate
• IUPAC Traditional name: {[(4,6-dimethoxypyrimidin-2-yl)amino]methylidene}amino 3-chloro-2,2-dimethylpropanoate
• Synonyms: N'-[(3-chloro-2,2-dimethylpropanoyl)oxy]-N-(4,6-dimethoxypyrimidin-2-yl)iminoformamide

Database IDs

• MDL Number: MFCD00100022
• PubChem SID: 162044173
• PubChem CID: 9582120

CALCULATED PROPERTIES

• Acid pKa: 11.2375965
• H Acceptors: 7
• H Donor: 1
• LogD (pH = 5.5): 2.816712
• LogD (pH = 7.4): 2.8167741
• Log P: 2.8168356
• Molar Refractivity: 78.0955 cm^3
• Polarizability: 29.271235 Å^3
• Polar Surface Area: 94.93 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true