6-amino-1-(prop-2-en-1-yl)-1,2,3,4-tetrahydropyrimidine-2,4-dione

• ChemBase ID: 107680
• Molecular Formular: C7H9N3O2
• Molecular Mass: 167.16526
• Monoisotopic Mass: 167.06947654
• SMILES: Nc1cc(=O)[nH]c(=O)n1CC=C
• Canonical SMILES: Nc1cc(=O)[nH]c(=O)n1CC=C
• InChI: InChI=1S/C7H9N3O2/c1-2-3-10-5(8)4-6(11)9-7(10)12/h2,4H,1,3,8H2,(H,9,11,12)
• InChIKey: AKFKDSLOOZBRQP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-amino-1-(prop-2-en-1-yl)-1,2,3,4-tetrahydropyrimidine-2,4-dione
• IUPAC Traditional name: 6-amino-1-(prop-2-en-1-yl)-3H-pyrimidine-2,4-dione
• Synonyms: 1-ALLYL-6-AMINOURACIL

Database IDs

• CAS Number: 4852-21-5
• PubChem SID: 162094856
• PubChem CID: 78567

CALCULATED PROPERTIES

• Acid pKa: 9.961003
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -0.40321898
• LogD (pH = 7.4): -0.4027633
• Log P: -0.40156445
• Molar Refractivity: 52.9647 cm^3
• Polarizability: 16.03129 Å^3
• Polar Surface Area: 75.43 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

DETAILS

MP Biomedicals - 05204573

MP Biomedicals Rare Chemical collection