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

• ChemBase ID: 125800
• Molecular Formular: C9H13N3O2
• Molecular Mass: 195.21842
• Monoisotopic Mass: 195.10077667
• SMILES: O=c1n(c(cc(=O)n1CC)N)CC=C
• Canonical SMILES: CCn1c(=O)n(CC=C)c(cc1=O)N
• InChI: InChI=1S/C9H13N3O2/c1-3-5-12-7(10)6-8(13)11(4-2)9(12)14/h3,6H,1,4-5,10H2,2H3
• InChIKey: NGXUUAFYUCOICP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-amino-3-ethyl-1-(prop-2-en-1-yl)-1,2,3,4-tetrahydropyrimidine-2,4-dione
• IUPAC Traditional name: aminometradine
• Synonyms: Aminometradine

Database IDs

• CAS Number: 642-44-4
• PubChem SID: 162220147
• PubChem CID: 12551
• Chemspider ID: 12033
• Unique Ingredient Identifier: PPM8SX5Q3V
• Wikipedia Title: Aminometradine

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.17734715
• LogD (pH = 7.4): 0.17889974
• Log P: 0.17891957
• Molar Refractivity: 62.61 cm^3
• Polarizability: 19.686361 Å^3
• Polar Surface Area: 66.64 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true