6-amino-1-butyl-5-{[(2-methoxyphenyl)methyl]amino}-1,2,3,4-tetrahydropyrimidine-2,4-dione

• ChemBase ID: 231379
• Molecular Formular: C16H22N4O3
• Molecular Mass: 318.37088
• Monoisotopic Mass: 318.16919058
• SMILES: n1(c(c(c(=O)[nH]c1=O)NCc1c(OC)cccc1)N)CCCC
• Canonical SMILES: CCCCn1c(=O)[nH]c(=O)c(c1N)NCc1ccccc1OC
• InChI: InChI=1S/C16H22N4O3/c1-3-4-9-20-14(17)13(15(21)19-16(20)22)18-10-11-7-5-6-8-12(11)23-2/h5-8,18H,3-4,9-10,17H2,1-2H3,(H,19,21,22)
• InChIKey: FLSNRHFZAAEVJQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-amino-1-butyl-5-{[(2-methoxyphenyl)methyl]amino}-1,2,3,4-tetrahydropyrimidine-2,4-dione
• IUPAC Traditional name: 6-amino-1-butyl-5-{[(2-methoxyphenyl)methyl]amino}-3H-pyrimidine-2,4-dione
• Synonyms: 6-Amino-1-butyl-5-(2-methoxy-benzylamino)-1H-pyrimidine-2,4-dione

Database IDs

• MDL Number: MFCD03980973
• PubChem SID: 164287289
• PubChem CID: 2363676

CALCULATED PROPERTIES

• Acid pKa: 9.731079
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): 1.3060193
• LogD (pH = 7.4): 1.3044579
• Log P: 1.3064617
• Molar Refractivity: 97.1509 cm^3
• Polarizability: 33.16247 Å^3
• Polar Surface Area: 96.69 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 198 - 200°C
• Hydrophobicity(logP): 1.544

Product Information

• Purity: 95%