5-chloro-6-[(2-iminopyrrolidin-1-yl)methyl]-1,2,3,4-tetrahydropyrimidine-2,4-dione

• ChemBase ID: 2358
• Molecular Formular: C9H11ClN4O2
• Molecular Mass: 242.66224
• Monoisotopic Mass: 242.05705329
• SMILES: Clc1c(CN2CCCC2=N)[nH]c(=O)[nH]c1=O
• Canonical SMILES: O=c1[nH]c(CN2CCCC2=N)c(c(=O)[nH]1)Cl
• InChI: InChI=1S/C9H11ClN4O2/c10-7-5(12-9(16)13-8(7)15)4-14-3-1-2-6(14)11/h11H,1-4H2,(H2,12,13,15,16)
• InChIKey: QQHMKNYGKVVGCZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-chloro-6-[(2-iminopyrrolidin-1-yl)methyl]-1,2,3,4-tetrahydropyrimidine-2,4-dione
• IUPAC Traditional name: C9H11ClN4O2
• Synonyms: 5-Chloro-6-[(2-Iminopyrrolidin-1-Yl)Methyl]Pyrimidine-2,4(1h,3h)-Dione

Database IDs

• PubChem SID: 46508204; 160965809
• PubChem CID: 6323266

CALCULATED PROPERTIES

JChem

• Acid pKa: 7.84585
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): -3.1046903
• LogD (pH = 7.4): -2.4731278
• Log P: -1.9836706
• Molar Refractivity: 69.8867 cm^3
• Polarizability: 21.903685 Å^3
• Polar Surface Area: 85.29 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

ALOGPS 2.1

• Log P: -0.21
• LOG S: -2.52
• Solubility (Water): 7.31e-01 g/l

DETAILS

DrugBank - DB02631

Drug information: experimental