4-(2-methyl-2,3-dihydro-1-benzofuran-5-yl)pyrimidin-2-amine

• ChemBase ID: 224199
• Molecular Formular: C13H13N3O
• Molecular Mass: 227.26182
• Monoisotopic Mass: 227.10586205
• SMILES: n1c(nccc1c1cc2c(OC(C2)C)cc1)N
• Canonical SMILES: CC1Oc2c(C1)cc(cc2)c1ccnc(n1)N
• InChI: InChI=1S/C13H13N3O/c1-8-6-10-7-9(2-3-12(10)17-8)11-4-5-15-13(14)16-11/h2-5,7-8H,6H2,1H3,(H2,14,15,16)
• InChIKey: OROTZVGLRXFRRF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(2-methyl-2,3-dihydro-1-benzofuran-5-yl)pyrimidin-2-amine
• IUPAC Traditional name: 4-(2-methyl-2,3-dihydro-1-benzofuran-5-yl)pyrimidin-2-amine

Database IDs

• PubChem SID: 164280109
• PubChem CID: 51052184

CALCULATED PROPERTIES

• Acid pKa: 16.546844
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.2091966
• LogD (pH = 7.4): 2.2311754
• Log P: 2.2314634
• Molar Refractivity: 66.3245 cm^3
• Polarizability: 26.028421 Å^3
• Polar Surface Area: 61.03 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds