6-amino-5-(3-methoxypropanoyl)-1,3-dimethyl-1,2,3,4-tetrahydropyrimidine-2,4-dione

• ChemBase ID: 115418
• Molecular Formular: C10H15N3O4
• Molecular Mass: 241.2438
• Monoisotopic Mass: 241.10625598
• SMILES: n1(c(c(c(=O)n(c1=O)C)C(=O)CCOC)N)C
• Canonical SMILES: COCCC(=O)c1c(N)n(C)c(=O)n(c1=O)C
• InChI: InChI=1S/C10H15N3O4/c1-12-8(11)7(6(14)4-5-17-3)9(15)13(2)10(12)16/h4-5,11H2,1-3H3
• InChIKey: ATQRCTHKAONKAH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-amino-5-(3-methoxypropanoyl)-1,3-dimethyl-1,2,3,4-tetrahydropyrimidine-2,4-dione
• IUPAC Traditional name: 6-amino-5-(3-methoxypropanoyl)-1,3-dimethylpyrimidine-2,4-dione
• Synonyms: 6-amino-5-(3-methoxypropanoyl)-1,3-dimethylpyrimidine-2,4(1H,3H)-dione

Database IDs

• MDL Number: MFCD11986516
• PubChem SID: 162101442
• PubChem CID: 33677206

CALCULATED PROPERTIES

• Acid pKa: 17.046438
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -0.92946804
• LogD (pH = 7.4): -0.9293795
• Log P: -0.9293784
• Molar Refractivity: 69.4769 cm^3
• Polarizability: 22.643085 Å^3
• Polar Surface Area: 92.94 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: -1.52

Product Information

• Purity: 95+%