5-[hydroxy(piperidin-4-yl)methyl]-1,3-dimethyl-1,2,3,4-tetrahydropyrimidine-2,4-dione

• ChemBase ID: 243060
• Molecular Formular: C12H19N3O3
• Molecular Mass: 253.29756
• Monoisotopic Mass: 253.14264148
• SMILES: c1(c(=O)n(c(=O)n(c1)C)C)C(C1CCNCC1)O
• Canonical SMILES: OC(c1cn(C)c(=O)n(c1=O)C)C1CCNCC1
• InChI: InChI=1S/C12H19N3O3/c1-14-7-9(11(17)15(2)12(14)18)10(16)8-3-5-13-6-4-8/h7-8,10,13,16H,3-6H2,1-2H3
• InChIKey: ZTPNRIUTAPHDET-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-[hydroxy(piperidin-4-yl)methyl]-1,3-dimethyl-1,2,3,4-tetrahydropyrimidine-2,4-dione
• IUPAC Traditional name: 5-[hydroxy(piperidin-4-yl)methyl]-1,3-dimethylpyrimidine-2,4-dione
• Synonyms: 5-[hydroxy(piperidin-4-yl)methyl]-1,3-dimethyl-1,2,3,4-tetrahydropyrimidine-2,4-dione

Database IDs

• MDL Number: MFCD11186080
• PubChem SID: 164298970
• PubChem CID: 43146525

CALCULATED PROPERTIES

• Acid pKa: 14.0693445
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -4.350067
• LogD (pH = 7.4): -3.678716
• Log P: -1.1290336
• Molar Refractivity: 66.5391 cm^3
• Polarizability: 25.746782 Å^3
• Polar Surface Area: 72.88 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): -1.571

Product Information

• Purity: 95%