6-(cyclohexylsulfanyl)-1-(ethoxymethyl)-5-(propan-2-yl)-1,2,3,4-tetrahydropyrimidine-2,4-dione

• ChemBase ID: 4836
• Molecular Formular: C16H26N2O3S
• Molecular Mass: 326.45424
• Monoisotopic Mass: 326.1664137
• SMILES: C1(CCCCC1)Sc1c(C(C)C)c(=O)[nH]c(=O)n1COCC
• Canonical SMILES: CCOCn1c(=O)[nH]c(=O)c(c1SC1CCCCC1)C(C)C
• InChI: InChI=1S/C16H26N2O3S/c1-4-21-10-18-15(22-12-8-6-5-7-9-12)13(11(2)3)14(19)17-16(18)20/h11-12H,4-10H2,1-3H3,(H,17,19,20)
• InChIKey: JKXLRLDPSLZEDD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-(cyclohexylsulfanyl)-1-(ethoxymethyl)-5-(propan-2-yl)-1,2,3,4-tetrahydropyrimidine-2,4-dione
• IUPAC Traditional name: 6-(cyclohexylsulfanyl)-1-(ethoxymethyl)-5-isopropyl-3H-pyrimidine-2,4-dione
• Synonyms: 6-(cyclohexylsulfanyl)-1-(ethoxymethyl)-5-(1-methylethyl)pyrimidine-2,4(1H,3H)-dione

Database IDs

• PubChem SID: 99443655; 160968268
• PubChem CID: 444706

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.875311
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 3.5436583
• LogD (pH = 7.4): 3.5422418
• Log P: 3.5436764
• Molar Refractivity: 98.1434 cm^3
• Polarizability: 34.708645 Å^3
• Polar Surface Area: 58.64 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

ALOGPS 2.1

• Log P: 3.72
• LOG S: -3.38
• Solubility (Water): 1.37e-01 g/l

DETAILS

DrugBank - DB07184

Drug information: experimental