2-(ethylsulfanyl)pyrimidin-4-amine

• ChemBase ID: 36966
• Molecular Formular: C6H9N3S
• Molecular Mass: 155.22076
• Monoisotopic Mass: 155.0517183
• SMILES: n1c(nccc1N)SCC
• Canonical SMILES: CCSc1nccc(n1)N
• InChI: InChI=1S/C6H9N3S/c1-2-10-6-8-4-3-5(7)9-6/h3-4H,2H2,1H3,(H2,7,8,9)
• InChIKey: XXVJBOUBVBZMNM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(ethylsulfanyl)pyrimidin-4-amine
• IUPAC Traditional name: 2-(ethylsulfanyl)pyrimidin-4-amine
• Synonyms: 2-(ethylthio)-4-pyrimidinamine; 2-(Ethylthio)pyrimidin-4-amine

Database IDs

• CAS Number: 54308-63-3
• MDL Number: MFCD01646352
• PubChem SID: 161000273
• PubChem CID: 565730

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.96337223
• LogD (pH = 7.4): 1.3662494
• Log P: 1.3753002
• Molar Refractivity: 45.2389 cm^3
• Polarizability: 16.435616 Å^3
• Polar Surface Area: 51.8 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false