1,3-dimethyl-6-[(3,4,5,6-tetrahydro-2H-azepin-7-yl)amino]-1,2,3,4-tetrahydropyrimidine-2,4-dione

• ChemBase ID: 253400
• Molecular Formular: C12H18N4O2
• Molecular Mass: 250.29692
• Monoisotopic Mass: 250.14297584
• SMILES: c1(=O)n(c(cc(=O)n1C)NC1=NCCCCC1)C
• Canonical SMILES: O=c1cc(NC2=NCCCCC2)n(c(=O)n1C)C
• InChI: InChI=1S/C12H18N4O2/c1-15-10(8-11(17)16(2)12(15)18)14-9-6-4-3-5-7-13-9/h8H,3-7H2,1-2H3,(H,13,14)
• InChIKey: GHGSRYSWVUWINP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1,3-dimethyl-6-[(3,4,5,6-tetrahydro-2H-azepin-7-yl)amino]-1,2,3,4-tetrahydropyrimidine-2,4-dione
• IUPAC Traditional name: 1,3-dimethyl-6-(4,5,6,7-tetrahydro-3H-azepin-2-ylamino)pyrimidine-2,4-dione
• Synonyms: 1,3-dimethyl-6-(3,4,5,6-tetrahydro-2H-azepin-7-ylamino)pyrimidine-2,4(1H,3H)-dione

Database IDs

• MDL Number: MFCD09040484
• PubChem SID: 164309310
• PubChem CID: 16227797

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -2.0339918
• LogD (pH = 7.4): -1.6439188
• Log P: 0.37328628
• Molar Refractivity: 77.1936 cm^3
• Polarizability: 25.458914 Å^3
• Polar Surface Area: 65.01 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.424

Product Information

• Purity: 95%