6-amino-1-cyclopropyl-1,2,3,4-tetrahydropyrimidine-2,4-dione

• ChemBase ID: 250829
• Molecular Formular: C7H9N3O2
• Molecular Mass: 167.16526
• Monoisotopic Mass: 167.06947654
• SMILES: n1(c(=O)[nH]c(=O)cc1N)C1CC1
• Canonical SMILES: Nc1cc(=O)[nH]c(=O)n1C1CC1
• InChI: InChI=1S/C7H9N3O2/c8-5-3-6(11)9-7(12)10(5)4-1-2-4/h3-4H,1-2,8H2,(H,9,11,12)
• InChIKey: XXNAZVMHAGMLRX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-amino-1-cyclopropyl-1,2,3,4-tetrahydropyrimidine-2,4-dione
• IUPAC Traditional name: 6-amino-1-cyclopropyl-3H-pyrimidine-2,4-dione
• Synonyms: 6-amino-1-cyclopropylpyrimidine-2,4(1H,3H)-dione

Database IDs

• MDL Number: MFCD07690492
• PubChem SID: 164306739
• PubChem CID: 7131548

CALCULATED PROPERTIES

• Acid pKa: 9.962271
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -0.6689327
• LogD (pH = 7.4): -0.6684455
• Log P: -0.66724974
• Molar Refractivity: 51.0132 cm^3
• Polarizability: 15.577006 Å^3
• Polar Surface Area: 75.43 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): -0.973

Product Information

• Purity: 95%