tert-butyl 4-[[5-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-phenylphenyl]carbamoyl]pyrimidin-2-yl]amino]-3,4-dihydro-2H-quinoline-1-carboxylate

C36H40N6O5 — CID 121403600

About tert-butyl 4-[[5-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-phenylphenyl]carbamoyl]pyrimidin-2-yl]amino]-3,4-dihydro-2H-quinoline-1-carboxylate

tert-butyl 4-[[5-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-phenylphenyl]carbamoyl]pyrimidin-2-yl]amino]-3,4-dihydro-2H-quinoline-1-carboxylate (PubChem CID 121403600) has the molecular formula C36H40N6O5 and a molecular weight of 636.75 g/mol. Its IUPAC name is tert-butyl 4-[[5-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-phenylphenyl]carbamoyl]pyrimidin-2-yl]amino]-3,4-dihydro-2H-quinoline-1-carboxylate.

Molecular Properties

• Compound Name: tert-butyl 4-[[5-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-phenylphenyl]carbamoyl]pyrimidin-2-yl]amino]-3,4-dihydro-2H-quinoline-1-carboxylate
• PubChem CID: 121403600
• Molecular Formula: C36H40N6O5
• Molecular Weight: 636.75 g/mol
• Exact Mass: 636.31
• IUPAC Name: tert-butyl 4-[[5-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-phenylphenyl]carbamoyl]pyrimidin-2-yl]amino]-3,4-dihydro-2H-quinoline-1-carboxylate
• SMILES: CC(C)(C)OC(=O)Nc1ccc(-c2ccccc2)cc1NC(=O)c1cnc(NC2CCN(C(=O)OC(C)(C)C)c3ccccc32)nc1
• InChI: InChI=1S/C36H40N6O5/c1-35(2,3)46-33(44)41-28-17-16-24(23-12-8-7-9-13-23)20-29(28)39-31(43)25-21-37-32(38-22-25)40-27-18-19-42(34(45)47-36(4,5)6)30-15-11-10-14-26(27)30/h7-17,20-22,27H,18-19H2,1-6H3,(H,39,43)(H,41,44)(H,37,38,40)
• InChIKey: OCBDSDJPYWFADL-UHFFFAOYSA-N
• XLogP: 8.04
• TPSA: 134.78 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	636.75
LogP ≤ 5	8.04
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[[5-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-phenylphenyl]carbamoyl]pyrimidin-2-yl]amino]-3,4-dihydro-2H-quinoline-1-carboxylate?

The IUPAC name of tert-butyl 4-[[5-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-phenylphenyl]carbamoyl]pyrimidin-2-yl]amino]-3,4-dihydro-2H-quinoline-1-carboxylate (CID 121403600) is tert-butyl 4-[[5-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-phenylphenyl]carbamoyl]pyrimidin-2-yl]amino]-3,4-dihydro-2H-quinoline-1-carboxylate.

What is the SMILES notation for tert-butyl 4-[[5-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-phenylphenyl]carbamoyl]pyrimidin-2-yl]amino]-3,4-dihydro-2H-quinoline-1-carboxylate?

The canonical SMILES for tert-butyl 4-[[5-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-phenylphenyl]carbamoyl]pyrimidin-2-yl]amino]-3,4-dihydro-2H-quinoline-1-carboxylate is CC(C)(C)OC(=O)Nc1ccc(-c2ccccc2)cc1NC(=O)c1cnc(NC2CCN(C(=O)OC(C)(C)C)c3ccccc32)nc1.

What is the InChIKey of tert-butyl 4-[[5-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-phenylphenyl]carbamoyl]pyrimidin-2-yl]amino]-3,4-dihydro-2H-quinoline-1-carboxylate?

The InChIKey is OCBDSDJPYWFADL-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H40N6O5/c1-35(2,3)46-33(44)41-28-17-16-24(23-12-8-7-9-13-23)20-29(28)39-31(43)25-21-37-32(38-22-25)40-27-18-19-42(34(45)47-36(4,5)6)30-15-11-10-14-26(27)30/h7-17,20-22,27H,18-19H2,1-6H3,(H,39,43)(H,41,44)(H,37,38,40).

What are the key properties of tert-butyl 4-[[5-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-phenylphenyl]carbamoyl]pyrimidin-2-yl]amino]-3,4-dihydro-2H-quinoline-1-carboxylate?

tert-butyl 4-[[5-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-phenylphenyl]carbamoyl]pyrimidin-2-yl]amino]-3,4-dihydro-2H-quinoline-1-carboxylate has a molecular weight of 636.75 g/mol, XLogP of 8.04, 6 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 4-[[5-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-phenylphenyl]carbamoyl]pyrimidin-2-yl]amino]-3,4-dihydro-2H-quinoline-1-carboxylate is sourced from PubChem (CID 121403600), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).