2-(methylsulfanyl)pyrimidin-4-amine

• ChemBase ID: 90248
• Molecular Formular: C5H7N3S
• Molecular Mass: 141.19418
• Monoisotopic Mass: 141.03606824
• SMILES: n1c(nc(cc1)N)SC
• Canonical SMILES: CSc1nc(N)ccn1
• InChI: InChI=1S/C5H7N3S/c1-9-5-7-3-2-4(6)8-5/h2-3H,1H3,(H2,6,7,8)
• InChIKey: HGGXLEAHOVIYKT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(methylsulfanyl)pyrimidin-4-amine
• IUPAC Traditional name: 2-(methylsulfanyl)pyrimidin-4-amine
• Synonyms: 4-Amino-2-methylthiopyrimidine; 2-(Methylthio)pyrimidin-4-amine; 4-Amino-2-(methylthio)pyrimidine

Database IDs

• CAS Number: 2183-66-6
• MDL Number: MFCD02091098
• PubChem SID: 162077085
• PubChem CID: 259225

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.68667054
• LogD (pH = 7.4): 1.1123496
• Log P: 1.1222702
• Molar Refractivity: 40.4411 cm^3
• Polarizability: 14.597592 Å^3
• Polar Surface Area: 51.8 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Harmful/Irritant/Keep Cold

Product Information

• Purity: 95+%