4-[4-[6-bromo-4-(2-chlorophenyl)quinazolin-2-yl]piperazin-1-yl]-4-oxobutanoic acid

C22H20BrClN4O3 — CID 1386650

IUPAC4-[4-[6-bromo-4-(2-chlorophenyl)quinazolin-2-yl]piperazin-1-yl]-4-oxobutanoic acid
SMILESO=C(O)CCC(=O)N1CCN(c2nc(-c3ccccc3Cl)c3cc(Br)ccc3n2)CC1
InChIInChI=1S/C22H20BrClN4O3/c23-14-5-6-18-16(13-14)21(15-3-1-2-4-17(15)24)26-22(25-18)28-11-9-27(10-12-28)19(29)7-8-20(30)31/h1-6,13H,7-12H2,(H,30,31)
InChIKeyCJWRZEGXLDKDGH-UHFFFAOYSA-N
MW503.78 g/mol
LogP4.23
Rot. Bonds5

About 4-[4-[6-bromo-4-(2-chlorophenyl)quinazolin-2-yl]piperazin-1-yl]-4-oxobutanoic acid

4-[4-[6-bromo-4-(2-chlorophenyl)quinazolin-2-yl]piperazin-1-yl]-4-oxobutanoic acid (PubChem CID 1386650) has the molecular formula C22H20BrClN4O3 and a molecular weight of 503.78 g/mol. Its IUPAC name is 4-[4-[6-bromo-4-(2-chlorophenyl)quinazolin-2-yl]piperazin-1-yl]-4-oxobutanoic acid.

Molecular Properties

Compound Name4-[4-[6-bromo-4-(2-chlorophenyl)quinazolin-2-yl]piperazin-1-yl]-4-oxobutanoic acid
PubChem CID1386650
Molecular FormulaC22H20BrClN4O3
Molecular Weight503.78 g/mol
Exact Mass502.04
IUPAC Name4-[4-[6-bromo-4-(2-chlorophenyl)quinazolin-2-yl]piperazin-1-yl]-4-oxobutanoic acid
SMILESO=C(O)CCC(=O)N1CCN(c2nc(-c3ccccc3Cl)c3cc(Br)ccc3n2)CC1
InChIInChI=1S/C22H20BrClN4O3/c23-14-5-6-18-16(13-14)21(15-3-1-2-4-17(15)24)26-22(25-18)28-11-9-27(10-12-28)19(29)7-8-20(30)31/h1-6,13H,7-12H2,(H,30,31)
InChIKeyCJWRZEGXLDKDGH-UHFFFAOYSA-N
XLogP4.23
TPSA86.63 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500503.78
LogP ≤ 54.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 4-[4-[6-bromo-4-(2-chlorophenyl)quinazolin-2-yl]piperazin-1-yl]-4-oxobutanoic acid 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 4-[4-[6-bromo-4-(2-chlorophenyl)quinazolin-2-yl]piperazin-1-yl]-4-oxobutanoic acid?
The IUPAC name of 4-[4-[6-bromo-4-(2-chlorophenyl)quinazolin-2-yl]piperazin-1-yl]-4-oxobutanoic acid (CID 1386650) is 4-[4-[6-bromo-4-(2-chlorophenyl)quinazolin-2-yl]piperazin-1-yl]-4-oxobutanoic acid.
What is the SMILES notation for 4-[4-[6-bromo-4-(2-chlorophenyl)quinazolin-2-yl]piperazin-1-yl]-4-oxobutanoic acid?
The canonical SMILES for 4-[4-[6-bromo-4-(2-chlorophenyl)quinazolin-2-yl]piperazin-1-yl]-4-oxobutanoic acid is O=C(O)CCC(=O)N1CCN(c2nc(-c3ccccc3Cl)c3cc(Br)ccc3n2)CC1.
What is the InChIKey of 4-[4-[6-bromo-4-(2-chlorophenyl)quinazolin-2-yl]piperazin-1-yl]-4-oxobutanoic acid?
The InChIKey is CJWRZEGXLDKDGH-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20BrClN4O3/c23-14-5-6-18-16(13-14)21(15-3-1-2-4-17(15)24)26-22(25-18)28-11-9-27(10-12-28)19(29)7-8-20(30)31/h1-6,13H,7-12H2,(H,30,31).
What are the key properties of 4-[4-[6-bromo-4-(2-chlorophenyl)quinazolin-2-yl]piperazin-1-yl]-4-oxobutanoic acid?
4-[4-[6-bromo-4-(2-chlorophenyl)quinazolin-2-yl]piperazin-1-yl]-4-oxobutanoic acid has a molecular weight of 503.78 g/mol, XLogP of 4.23, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[6-bromo-4-(2-chlorophenyl)quinazolin-2-yl]piperazin-1-yl]-4-oxobutanoic acid is sourced from PubChem (CID 1386650), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).