2-(5-amino-3-cyclopropyl-1H-pyrazol-1-yl)-5,6-dimethyl-3,4-dihydropyrimidin-4-one

• ChemBase ID: 117931
• Molecular Formular: C12H15N5O
• Molecular Mass: 245.2804
• Monoisotopic Mass: 245.12766013
• SMILES: n1(c2[nH]c(=O)c(c(n2)C)C)nc(cc1N)C1CC1
• Canonical SMILES: Cc1nc([nH]c(=O)c1C)n1nc(cc1N)C1CC1
• InChI: InChI=1S/C12H15N5O/c1-6-7(2)14-12(15-11(6)18)17-10(13)5-9(16-17)8-3-4-8/h5,8H,3-4,13H2,1-2H3,(H,14,15,18)
• InChIKey: TWEXCUAYJCHVTA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(5-amino-3-cyclopropyl-1H-pyrazol-1-yl)-5,6-dimethyl-3,4-dihydropyrimidin-4-one
• IUPAC Traditional name: 2-(5-amino-3-cyclopropylpyrazol-1-yl)-5,6-dimethyl-3H-pyrimidin-4-one
• Synonyms: 2-(5-amino-3-cyclopropyl-1H-pyrazol-1-yl)-5,6-dimethylpyrimidin-4(3H)-one

Database IDs

• MDL Number: MFCD16631892
• PubChem SID: 162089495
• PubChem CID: 45496845

CALCULATED PROPERTIES

• Acid pKa: 10.786998
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 0.6076065
• LogD (pH = 7.4): 0.61137766
• Log P: 0.61158574
• Molar Refractivity: 79.3117 cm^3
• Polarizability: 25.02767 Å^3
• Polar Surface Area: 85.3 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 0.58306

Product Information

• Purity: 95+%