5-(piperazin-1-ylmethyl)-1,2,3,4-tetrahydropyrimidine-2,4-dione

• ChemBase ID: 115933
• Molecular Formular: C9H14N4O2
• Molecular Mass: 210.23306
• Monoisotopic Mass: 210.11167571
• SMILES: [nH]1c(=O)c(c[nH]c1=O)CN1CCNCC1
• Canonical SMILES: O=c1[nH]c(=O)[nH]cc1CN1CCNCC1
• InChI: InChI=1S/C9H14N4O2/c14-8-7(5-11-9(15)12-8)6-13-3-1-10-2-4-13/h5,10H,1-4,6H2,(H2,11,12,14,15)
• InChIKey: YUCJLQSBFYHHHQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-(piperazin-1-ylmethyl)-1,2,3,4-tetrahydropyrimidine-2,4-dione
• IUPAC Traditional name: 5-(piperazin-1-ylmethyl)-1,3-dihydropyrimidine-2,4-dione
• Synonyms: 5-(piperazin-1-ylmethyl)pyrimidine-2,4(1H,3H)-dione dihydrocloride

Database IDs

• PubChem SID: 162106989
• PubChem CID: 52903620

CALCULATED PROPERTIES

• Acid pKa: 9.810952
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): -4.7241855
• LogD (pH = 7.4): -3.3991
• Log P: -2.0870852
• Molar Refractivity: 54.5833 cm^3
• Polarizability: 21.123657 Å^3
• Polar Surface Area: 73.47 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: -1.743

Product Information

• Purity: 95%
• Salt Data: 2 HCl