2-amino-6-hydroxy-5-(prop-2-en-1-yl)-4,5-dihydropyrimidin-4-one

• ChemBase ID: 42988
• Molecular Formular: C7H9N3O2
• Molecular Mass: 167.16526
• Monoisotopic Mass: 167.06947654
• SMILES: N1=C(N=C(C(C1=O)CC=C)O)N
• Canonical SMILES: C=CCC1C(=NC(=NC1=O)N)O
• InChI: InChI=1S/C7H9N3O2/c1-2-3-4-5(11)9-7(8)10-6(4)12/h2,4H,1,3H2,(H3,8,9,10,11,12)
• InChIKey: KGCJTCOXGKHYGO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-amino-6-hydroxy-5-(prop-2-en-1-yl)-4,5-dihydropyrimidin-4-one
• IUPAC Traditional name: 2-amino-6-hydroxy-5-(prop-2-en-1-yl)-5H-pyrimidin-4-one
• Synonyms: 5-Allyl-2-amino-6-hydroxy-4(5H)-pyrimidinone

Database IDs

• MDL Number: MFCD08056683
• PubChem SID: 162047751
• PubChem CID: 21204271

CALCULATED PROPERTIES

• Acid pKa: 5.354319
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -0.48022082
• LogD (pH = 7.4): -2.1355784
• Log P: -0.0913818
• Molar Refractivity: 42.2963 cm^3
• Polarizability: 15.8338585 Å^3
• Polar Surface Area: 88.04 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%