tert-butyl N-[2-[[4-[3-(6-bromo-4-methylquinazolin-8-yl)oxypropyl]benzoyl]amino]phenyl]carbamate

C30H31BrN4O4 — CID 170554565

About tert-butyl N-[2-[[4-[3-(6-bromo-4-methylquinazolin-8-yl)oxypropyl]benzoyl]amino]phenyl]carbamate

tert-butyl N-[2-[[4-[3-(6-bromo-4-methylquinazolin-8-yl)oxypropyl]benzoyl]amino]phenyl]carbamate (PubChem CID 170554565) has the molecular formula C30H31BrN4O4 and a molecular weight of 591.51 g/mol. Its IUPAC name is tert-butyl N-[2-[[4-[3-(6-bromo-4-methylquinazolin-8-yl)oxypropyl]benzoyl]amino]phenyl]carbamate.

Molecular Properties

• Compound Name: tert-butyl N-[2-[[4-[3-(6-bromo-4-methylquinazolin-8-yl)oxypropyl]benzoyl]amino]phenyl]carbamate
• PubChem CID: 170554565
• Molecular Formula: C30H31BrN4O4
• Molecular Weight: 591.51 g/mol
• Exact Mass: 590.15
• IUPAC Name: tert-butyl N-[2-[[4-[3-(6-bromo-4-methylquinazolin-8-yl)oxypropyl]benzoyl]amino]phenyl]carbamate
• SMILES: Cc1ncnc2c(OCCCc3ccc(C(=O)Nc4ccccc4NC(=O)OC(C)(C)C)cc3)cc(Br)cc12
• InChI: InChI=1S/C30H31BrN4O4/c1-19-23-16-22(31)17-26(27(23)33-18-32-19)38-15-7-8-20-11-13-21(14-12-20)28(36)34-24-9-5-6-10-25(24)35-29(37)39-30(2,3)4/h5-6,9-14,16-18H,7-8,15H2,1-4H3,(H,34,36)(H,35,37)
• InChIKey: WQFDFUSDJXEHMC-UHFFFAOYSA-N
• XLogP: 7.31
• TPSA: 102.44 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	591.51
LogP ≤ 5	7.31
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[2-[[4-[3-(6-bromo-4-methylquinazolin-8-yl)oxypropyl]benzoyl]amino]phenyl]carbamate?

The IUPAC name of tert-butyl N-[2-[[4-[3-(6-bromo-4-methylquinazolin-8-yl)oxypropyl]benzoyl]amino]phenyl]carbamate (CID 170554565) is tert-butyl N-[2-[[4-[3-(6-bromo-4-methylquinazolin-8-yl)oxypropyl]benzoyl]amino]phenyl]carbamate.

What is the SMILES notation for tert-butyl N-[2-[[4-[3-(6-bromo-4-methylquinazolin-8-yl)oxypropyl]benzoyl]amino]phenyl]carbamate?

The canonical SMILES for tert-butyl N-[2-[[4-[3-(6-bromo-4-methylquinazolin-8-yl)oxypropyl]benzoyl]amino]phenyl]carbamate is Cc1ncnc2c(OCCCc3ccc(C(=O)Nc4ccccc4NC(=O)OC(C)(C)C)cc3)cc(Br)cc12.

What is the InChIKey of tert-butyl N-[2-[[4-[3-(6-bromo-4-methylquinazolin-8-yl)oxypropyl]benzoyl]amino]phenyl]carbamate?

The InChIKey is WQFDFUSDJXEHMC-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H31BrN4O4/c1-19-23-16-22(31)17-26(27(23)33-18-32-19)38-15-7-8-20-11-13-21(14-12-20)28(36)34-24-9-5-6-10-25(24)35-29(37)39-30(2,3)4/h5-6,9-14,16-18H,7-8,15H2,1-4H3,(H,34,36)(H,35,37).

What are the key properties of tert-butyl N-[2-[[4-[3-(6-bromo-4-methylquinazolin-8-yl)oxypropyl]benzoyl]amino]phenyl]carbamate?

tert-butyl N-[2-[[4-[3-(6-bromo-4-methylquinazolin-8-yl)oxypropyl]benzoyl]amino]phenyl]carbamate has a molecular weight of 591.51 g/mol, XLogP of 7.31, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[2-[[4-[3-(6-bromo-4-methylquinazolin-8-yl)oxypropyl]benzoyl]amino]phenyl]carbamate is sourced from PubChem (CID 170554565), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).