tert-butyl 4-[7-bromo-6-chloro-2-oxo-1-(2-propan-2-ylphenyl)quinazolin-4-yl]-3-methylpiperazine-1-carboxylate

C27H32BrClN4O3 — CID 135148654

IUPACtert-butyl 4-[7-bromo-6-chloro-2-oxo-1-(2-propan-2-ylphenyl)quinazolin-4-yl]-3-methylpiperazine-1-carboxylate
SMILESCC(C)c1ccccc1-n1c(=O)nc(N2CCN(C(=O)OC(C)(C)C)CC2C)c2cc(Cl)c(Br)cc21
InChIInChI=1S/C27H32BrClN4O3/c1-16(2)18-9-7-8-10-22(18)33-23-14-20(28)21(29)13-19(23)24(30-25(33)34)32-12-11-31(15-17(32)3)26(35)36-27(4,5)6/h7-10,13-14,16-17H,11-12,15H2,1-6H3
InChIKeyWGEHXDBGBYERMH-UHFFFAOYSA-N
MW575.94 g/mol
LogP6.37
Rot. Bonds3

About tert-butyl 4-[7-bromo-6-chloro-2-oxo-1-(2-propan-2-ylphenyl)quinazolin-4-yl]-3-methylpiperazine-1-carboxylate

tert-butyl 4-[7-bromo-6-chloro-2-oxo-1-(2-propan-2-ylphenyl)quinazolin-4-yl]-3-methylpiperazine-1-carboxylate (PubChem CID 135148654) has the molecular formula C27H32BrClN4O3 and a molecular weight of 575.94 g/mol. Its IUPAC name is tert-butyl 4-[7-bromo-6-chloro-2-oxo-1-(2-propan-2-ylphenyl)quinazolin-4-yl]-3-methylpiperazine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[7-bromo-6-chloro-2-oxo-1-(2-propan-2-ylphenyl)quinazolin-4-yl]-3-methylpiperazine-1-carboxylate
PubChem CID135148654
Molecular FormulaC27H32BrClN4O3
Molecular Weight575.94 g/mol
Exact Mass574.13
IUPAC Nametert-butyl 4-[7-bromo-6-chloro-2-oxo-1-(2-propan-2-ylphenyl)quinazolin-4-yl]-3-methylpiperazine-1-carboxylate
SMILESCC(C)c1ccccc1-n1c(=O)nc(N2CCN(C(=O)OC(C)(C)C)CC2C)c2cc(Cl)c(Br)cc21
InChIInChI=1S/C27H32BrClN4O3/c1-16(2)18-9-7-8-10-22(18)33-23-14-20(28)21(29)13-19(23)24(30-25(33)34)32-12-11-31(15-17(32)3)26(35)36-27(4,5)6/h7-10,13-14,16-17H,11-12,15H2,1-6H3
InChIKeyWGEHXDBGBYERMH-UHFFFAOYSA-N
XLogP6.37
TPSA67.67 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500575.94
LogP ≤ 56.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze tert-butyl 4-[7-bromo-6-chloro-2-oxo-1-(2-propan-2-ylphenyl)quinazolin-4-yl]-3-methylpiperazine-1-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[7-bromo-6-chloro-2-oxo-1-(2-propan-2-ylphenyl)quinazolin-4-yl]-3-methylpiperazine-1-carboxylate?
The IUPAC name of tert-butyl 4-[7-bromo-6-chloro-2-oxo-1-(2-propan-2-ylphenyl)quinazolin-4-yl]-3-methylpiperazine-1-carboxylate (CID 135148654) is tert-butyl 4-[7-bromo-6-chloro-2-oxo-1-(2-propan-2-ylphenyl)quinazolin-4-yl]-3-methylpiperazine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[7-bromo-6-chloro-2-oxo-1-(2-propan-2-ylphenyl)quinazolin-4-yl]-3-methylpiperazine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[7-bromo-6-chloro-2-oxo-1-(2-propan-2-ylphenyl)quinazolin-4-yl]-3-methylpiperazine-1-carboxylate is CC(C)c1ccccc1-n1c(=O)nc(N2CCN(C(=O)OC(C)(C)C)CC2C)c2cc(Cl)c(Br)cc21.
What is the InChIKey of tert-butyl 4-[7-bromo-6-chloro-2-oxo-1-(2-propan-2-ylphenyl)quinazolin-4-yl]-3-methylpiperazine-1-carboxylate?
The InChIKey is WGEHXDBGBYERMH-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H32BrClN4O3/c1-16(2)18-9-7-8-10-22(18)33-23-14-20(28)21(29)13-19(23)24(30-25(33)34)32-12-11-31(15-17(32)3)26(35)36-27(4,5)6/h7-10,13-14,16-17H,11-12,15H2,1-6H3.
What are the key properties of tert-butyl 4-[7-bromo-6-chloro-2-oxo-1-(2-propan-2-ylphenyl)quinazolin-4-yl]-3-methylpiperazine-1-carboxylate?
tert-butyl 4-[7-bromo-6-chloro-2-oxo-1-(2-propan-2-ylphenyl)quinazolin-4-yl]-3-methylpiperazine-1-carboxylate has a molecular weight of 575.94 g/mol, XLogP of 6.37, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[7-bromo-6-chloro-2-oxo-1-(2-propan-2-ylphenyl)quinazolin-4-yl]-3-methylpiperazine-1-carboxylate is sourced from PubChem (CID 135148654), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).