tert-butyl N-(2-methyl-5-nitrophenyl)-N-[4-(pyridin-3-yl)pyrimidin-2-yl]carbamate

• ChemBase ID: 174094
• Molecular Formular: C21H21N5O4
• Molecular Mass: 407.42254
• Monoisotopic Mass: 407.15935418
• SMILES: n1ccc(nc1N(c1c(ccc(c1)[N+](=O)[O-])C)C(=O)OC(C)(C)C)c1cccnc1
• Canonical SMILES: O=C(N(c1cc(ccc1C)[N+](=O)[O-])c1nccc(n1)c1cccnc1)OC(C)(C)C
• InChI: InChI=1S/C21H21N5O4/c1-14-7-8-16(26(28)29)12-18(14)25(20(27)30-21(2,3)4)19-23-11-9-17(24-19)15-6-5-10-22-13-15/h5-13H,1-4H3
• InChIKey: WVHXRTOGRKVTRA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: tert-butyl N-(2-methyl-5-nitrophenyl)-N-[4-(pyridin-3-yl)pyrimidin-2-yl]carbamate
• IUPAC Traditional name: tert-butyl N-(2-methyl-5-nitrophenyl)-N-[4-(pyridin-3-yl)pyrimidin-2-yl]carbamate
• Synonyms: N-(2-Methyl-5-nitrophenyl)-N-[4-(3-pyridinyl)-2-pyrimidinyl]carbamic Acid 1,1-Dimethylethyl Ester; N-(2-Methyl-5-nitrophenyl)-N-[4-pyridin-3-yl-pyrimidin-2-yl]-t-boc

Database IDs

• CAS Number: 1076198-55-4
• PubChem SID: 164230004
• PubChem CID: 29984089

CALCULATED PROPERTIES

• H Acceptors: 7
• H Donor: 0
• LogD (pH = 5.5): 4.4086294
• LogD (pH = 7.4): 4.4300346
• Log P: 4.430316
• Molar Refractivity: 110.8272 cm^3
• Polarizability: 42.89948 Å^3
• Polar Surface Area: 114.03 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: Chloroform
• Apperance: Yellowish-Orange Paste