3-(6-amino-1,3-dimethyl-2,4-dioxo-1,2,3,4-tetrahydropyrimidin-5-yl)-3-oxopropanenitrile

• ChemBase ID: 231307
• Molecular Formular: C9H10N4O3
• Molecular Mass: 222.2007
• Monoisotopic Mass: 222.0752902
• SMILES: n1(c(c(c(=O)n(c1=O)C)C(=O)CC#N)N)C
• Canonical SMILES: N#CCC(=O)c1c(N)n(C)c(=O)n(c1=O)C
• InChI: InChI=1S/C9H10N4O3/c1-12-7(11)6(5(14)3-4-10)8(15)13(2)9(12)16/h3,11H2,1-2H3
• InChIKey: PTUIMZOFGDTLCJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(6-amino-1,3-dimethyl-2,4-dioxo-1,2,3,4-tetrahydropyrimidin-5-yl)-3-oxopropanenitrile
• IUPAC Traditional name: 3-(4-amino-1,3-dimethyl-2,6-dioxopyrimidin-5-yl)-3-oxopropanenitrile
• Synonyms: 3-(6-Amino-1,3-dimethyl-2,4-dioxo-1,2,3,4-tetrahydro-pyrimidin-5-yl)-3-oxo-propionitrile

Database IDs

• CAS Number: 112735-05-4
• MDL Number: MFCD01850800
• PubChem SID: 164287217
• PubChem CID: 2363689

CALCULATED PROPERTIES

• Acid pKa: 6.1855245
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -1.12361
• LogD (pH = 7.4): -2.2755938
• Log P: -1.0420923
• Molar Refractivity: 63.6475 cm^3
• Polarizability: 19.984741 Å^3
• Polar Surface Area: 107.5 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 260 - 262°C
• Hydrophobicity(logP): -0.787

Product Information

• Purity: 95%