5-amino-1-(4,5-dimethyl-6-oxo-1,6-dihydropyrimidin-2-yl)-1H-pyrazole-4-carbonitrile

• ChemBase ID: 115115
• Molecular Formular: C10H10N6O
• Molecular Mass: 230.226
• Monoisotopic Mass: 230.09160897
• SMILES: n1(c2[nH]c(=O)c(c(n2)C)C)c(c(cn1)C#N)N
• Canonical SMILES: N#Cc1cnn(c1N)c1nc(C)c(c(=O)[nH]1)C
• InChI: InChI=1S/C10H10N6O/c1-5-6(2)14-10(15-9(5)17)16-8(12)7(3-11)4-13-16/h4H,12H2,1-2H3,(H,14,15,17)
• InChIKey: DSSSXHKXSAFKMG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-amino-1-(4,5-dimethyl-6-oxo-1,6-dihydropyrimidin-2-yl)-1H-pyrazole-4-carbonitrile
• IUPAC Traditional name: 5-amino-1-(4,5-dimethyl-6-oxo-1H-pyrimidin-2-yl)pyrazole-4-carbonitrile
• Synonyms: 5-amino-1-(4,5-dimethyl-6-oxo-1,6-dihydropyrimidin-2-yl)-1{H}-pyrazole-4-carbonitrile

Database IDs

• MDL Number: MFCD16631648
• PubChem SID: 162099956
• PubChem CID: 33676543

CALCULATED PROPERTIES

• Acid pKa: 10.17598
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -0.44360322
• LogD (pH = 7.4): -0.44412977
• Log P: -0.44348446
• Molar Refractivity: 73.0426 cm^3
• Polarizability: 22.189325 Å^3
• Polar Surface Area: 109.09 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: -0.40694

Product Information

• Purity: 95+%