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

C22H21BrN4O3 — CID 3873677

IUPAC4-[4-(6-bromo-4-phenylquinazolin-2-yl)piperazin-1-yl]-4-oxobutanoic acid
SMILESO=C(O)CCC(=O)N1CCN(c2nc(-c3ccccc3)c3cc(Br)ccc3n2)CC1
InChIInChI=1S/C22H21BrN4O3/c23-16-6-7-18-17(14-16)21(15-4-2-1-3-5-15)25-22(24-18)27-12-10-26(11-13-27)19(28)8-9-20(29)30/h1-7,14H,8-13H2,(H,29,30)
InChIKeyWGOZGLWOMICCLV-UHFFFAOYSA-N
MW469.34 g/mol
LogP3.57
Rot. Bonds5

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

4-[4-(6-bromo-4-phenylquinazolin-2-yl)piperazin-1-yl]-4-oxobutanoic acid (PubChem CID 3873677) has the molecular formula C22H21BrN4O3 and a molecular weight of 469.34 g/mol. Its IUPAC name is 4-[4-(6-bromo-4-phenylquinazolin-2-yl)piperazin-1-yl]-4-oxobutanoic acid.

Molecular Properties

Compound Name4-[4-(6-bromo-4-phenylquinazolin-2-yl)piperazin-1-yl]-4-oxobutanoic acid
PubChem CID3873677
Molecular FormulaC22H21BrN4O3
Molecular Weight469.34 g/mol
Exact Mass468.08
IUPAC Name4-[4-(6-bromo-4-phenylquinazolin-2-yl)piperazin-1-yl]-4-oxobutanoic acid
SMILESO=C(O)CCC(=O)N1CCN(c2nc(-c3ccccc3)c3cc(Br)ccc3n2)CC1
InChIInChI=1S/C22H21BrN4O3/c23-16-6-7-18-17(14-16)21(15-4-2-1-3-5-15)25-22(24-18)27-12-10-26(11-13-27)19(28)8-9-20(29)30/h1-7,14H,8-13H2,(H,29,30)
InChIKeyWGOZGLWOMICCLV-UHFFFAOYSA-N
XLogP3.57
TPSA86.63 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500469.34
LogP ≤ 53.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-[4-(6-bromo-4-phenylquinazolin-2-yl)piperazin-1-yl]-4-oxobutanoic acid?
The IUPAC name of 4-[4-(6-bromo-4-phenylquinazolin-2-yl)piperazin-1-yl]-4-oxobutanoic acid (CID 3873677) is 4-[4-(6-bromo-4-phenylquinazolin-2-yl)piperazin-1-yl]-4-oxobutanoic acid.
What is the SMILES notation for 4-[4-(6-bromo-4-phenylquinazolin-2-yl)piperazin-1-yl]-4-oxobutanoic acid?
The canonical SMILES for 4-[4-(6-bromo-4-phenylquinazolin-2-yl)piperazin-1-yl]-4-oxobutanoic acid is O=C(O)CCC(=O)N1CCN(c2nc(-c3ccccc3)c3cc(Br)ccc3n2)CC1.
What is the InChIKey of 4-[4-(6-bromo-4-phenylquinazolin-2-yl)piperazin-1-yl]-4-oxobutanoic acid?
The InChIKey is WGOZGLWOMICCLV-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21BrN4O3/c23-16-6-7-18-17(14-16)21(15-4-2-1-3-5-15)25-22(24-18)27-12-10-26(11-13-27)19(28)8-9-20(29)30/h1-7,14H,8-13H2,(H,29,30).
What are the key properties of 4-[4-(6-bromo-4-phenylquinazolin-2-yl)piperazin-1-yl]-4-oxobutanoic acid?
4-[4-(6-bromo-4-phenylquinazolin-2-yl)piperazin-1-yl]-4-oxobutanoic acid has a molecular weight of 469.34 g/mol, XLogP of 3.57, 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-phenylquinazolin-2-yl)piperazin-1-yl]-4-oxobutanoic acid is sourced from PubChem (CID 3873677), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).