4-[7-bromo-6-chloro-2-oxo-1-(2-propan-2-ylphenyl)quinazolin-4-yl]piperazine-1-carboxylic acid

C22H22BrClN4O3 — CID 135148627

IUPAC4-[7-bromo-6-chloro-2-oxo-1-(2-propan-2-ylphenyl)quinazolin-4-yl]piperazine-1-carboxylic acid
SMILESCC(C)c1ccccc1-n1c(=O)nc(N2CCN(C(=O)O)CC2)c2cc(Cl)c(Br)cc21
InChIInChI=1S/C22H22BrClN4O3/c1-13(2)14-5-3-4-6-18(14)28-19-12-16(23)17(24)11-15(19)20(25-21(28)29)26-7-9-27(10-8-26)22(30)31/h3-6,11-13H,7-10H2,1-2H3,(H,30,31)
InChIKeyVXRFGGZLVDDJGV-UHFFFAOYSA-N
MW505.80 g/mol
LogP4.72
Rot. Bonds3

About 4-[7-bromo-6-chloro-2-oxo-1-(2-propan-2-ylphenyl)quinazolin-4-yl]piperazine-1-carboxylic acid

4-[7-bromo-6-chloro-2-oxo-1-(2-propan-2-ylphenyl)quinazolin-4-yl]piperazine-1-carboxylic acid (PubChem CID 135148627) has the molecular formula C22H22BrClN4O3 and a molecular weight of 505.80 g/mol. Its IUPAC name is 4-[7-bromo-6-chloro-2-oxo-1-(2-propan-2-ylphenyl)quinazolin-4-yl]piperazine-1-carboxylic acid.

Molecular Properties

Compound Name4-[7-bromo-6-chloro-2-oxo-1-(2-propan-2-ylphenyl)quinazolin-4-yl]piperazine-1-carboxylic acid
PubChem CID135148627
Molecular FormulaC22H22BrClN4O3
Molecular Weight505.80 g/mol
Exact Mass504.06
IUPAC Name4-[7-bromo-6-chloro-2-oxo-1-(2-propan-2-ylphenyl)quinazolin-4-yl]piperazine-1-carboxylic acid
SMILESCC(C)c1ccccc1-n1c(=O)nc(N2CCN(C(=O)O)CC2)c2cc(Cl)c(Br)cc21
InChIInChI=1S/C22H22BrClN4O3/c1-13(2)14-5-3-4-6-18(14)28-19-12-16(23)17(24)11-15(19)20(25-21(28)29)26-7-9-27(10-8-26)22(30)31/h3-6,11-13H,7-10H2,1-2H3,(H,30,31)
InChIKeyVXRFGGZLVDDJGV-UHFFFAOYSA-N
XLogP4.72
TPSA78.67 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500505.80
LogP ≤ 54.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-[7-bromo-6-chloro-2-oxo-1-(2-propan-2-ylphenyl)quinazolin-4-yl]piperazine-1-carboxylic acid?
The IUPAC name of 4-[7-bromo-6-chloro-2-oxo-1-(2-propan-2-ylphenyl)quinazolin-4-yl]piperazine-1-carboxylic acid (CID 135148627) is 4-[7-bromo-6-chloro-2-oxo-1-(2-propan-2-ylphenyl)quinazolin-4-yl]piperazine-1-carboxylic acid.
What is the SMILES notation for 4-[7-bromo-6-chloro-2-oxo-1-(2-propan-2-ylphenyl)quinazolin-4-yl]piperazine-1-carboxylic acid?
The canonical SMILES for 4-[7-bromo-6-chloro-2-oxo-1-(2-propan-2-ylphenyl)quinazolin-4-yl]piperazine-1-carboxylic acid is CC(C)c1ccccc1-n1c(=O)nc(N2CCN(C(=O)O)CC2)c2cc(Cl)c(Br)cc21.
What is the InChIKey of 4-[7-bromo-6-chloro-2-oxo-1-(2-propan-2-ylphenyl)quinazolin-4-yl]piperazine-1-carboxylic acid?
The InChIKey is VXRFGGZLVDDJGV-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22BrClN4O3/c1-13(2)14-5-3-4-6-18(14)28-19-12-16(23)17(24)11-15(19)20(25-21(28)29)26-7-9-27(10-8-26)22(30)31/h3-6,11-13H,7-10H2,1-2H3,(H,30,31).
What are the key properties of 4-[7-bromo-6-chloro-2-oxo-1-(2-propan-2-ylphenyl)quinazolin-4-yl]piperazine-1-carboxylic acid?
4-[7-bromo-6-chloro-2-oxo-1-(2-propan-2-ylphenyl)quinazolin-4-yl]piperazine-1-carboxylic acid has a molecular weight of 505.80 g/mol, XLogP of 4.72, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[7-bromo-6-chloro-2-oxo-1-(2-propan-2-ylphenyl)quinazolin-4-yl]piperazine-1-carboxylic acid is sourced from PubChem (CID 135148627), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).