4-[7-bromo-6-chloro-2-oxo-1-(2-propan-2-ylphenyl)quinazolin-4-yl]-3-methylpiperazine-1-carboxylic acid

C23H24BrClN4O3 — CID 135387814

IUPAC4-[7-bromo-6-chloro-2-oxo-1-(2-propan-2-ylphenyl)quinazolin-4-yl]-3-methylpiperazine-1-carboxylic acid
SMILESCC(C)c1ccccc1-n1c(=O)nc(N2CCN(C(=O)O)CC2C)c2cc(Cl)c(Br)cc21
InChIInChI=1S/C23H24BrClN4O3/c1-13(2)15-6-4-5-7-19(15)29-20-11-17(24)18(25)10-16(20)21(26-22(29)30)28-9-8-27(23(31)32)12-14(28)3/h4-7,10-11,13-14H,8-9,12H2,1-3H3,(H,31,32)
InChIKeyMHYLEAJIKYHILR-UHFFFAOYSA-N
MW519.83 g/mol
LogP5.11
Rot. Bonds3

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

4-[7-bromo-6-chloro-2-oxo-1-(2-propan-2-ylphenyl)quinazolin-4-yl]-3-methylpiperazine-1-carboxylic acid (PubChem CID 135387814) has the molecular formula C23H24BrClN4O3 and a molecular weight of 519.83 g/mol. Its IUPAC name is 4-[7-bromo-6-chloro-2-oxo-1-(2-propan-2-ylphenyl)quinazolin-4-yl]-3-methylpiperazine-1-carboxylic acid.

Molecular Properties

Compound Name4-[7-bromo-6-chloro-2-oxo-1-(2-propan-2-ylphenyl)quinazolin-4-yl]-3-methylpiperazine-1-carboxylic acid
PubChem CID135387814
Molecular FormulaC23H24BrClN4O3
Molecular Weight519.83 g/mol
Exact Mass518.07
IUPAC Name4-[7-bromo-6-chloro-2-oxo-1-(2-propan-2-ylphenyl)quinazolin-4-yl]-3-methylpiperazine-1-carboxylic acid
SMILESCC(C)c1ccccc1-n1c(=O)nc(N2CCN(C(=O)O)CC2C)c2cc(Cl)c(Br)cc21
InChIInChI=1S/C23H24BrClN4O3/c1-13(2)15-6-4-5-7-19(15)29-20-11-17(24)18(25)10-16(20)21(26-22(29)30)28-9-8-27(23(31)32)12-14(28)3/h4-7,10-11,13-14H,8-9,12H2,1-3H3,(H,31,32)
InChIKeyMHYLEAJIKYHILR-UHFFFAOYSA-N
XLogP5.11
TPSA78.67 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500519.83
LogP ≤ 55.11
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]-3-methylpiperazine-1-carboxylic acid?
The IUPAC name of 4-[7-bromo-6-chloro-2-oxo-1-(2-propan-2-ylphenyl)quinazolin-4-yl]-3-methylpiperazine-1-carboxylic acid (CID 135387814) is 4-[7-bromo-6-chloro-2-oxo-1-(2-propan-2-ylphenyl)quinazolin-4-yl]-3-methylpiperazine-1-carboxylic acid.
What is the SMILES notation for 4-[7-bromo-6-chloro-2-oxo-1-(2-propan-2-ylphenyl)quinazolin-4-yl]-3-methylpiperazine-1-carboxylic acid?
The canonical SMILES for 4-[7-bromo-6-chloro-2-oxo-1-(2-propan-2-ylphenyl)quinazolin-4-yl]-3-methylpiperazine-1-carboxylic acid is CC(C)c1ccccc1-n1c(=O)nc(N2CCN(C(=O)O)CC2C)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]-3-methylpiperazine-1-carboxylic acid?
The InChIKey is MHYLEAJIKYHILR-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H24BrClN4O3/c1-13(2)15-6-4-5-7-19(15)29-20-11-17(24)18(25)10-16(20)21(26-22(29)30)28-9-8-27(23(31)32)12-14(28)3/h4-7,10-11,13-14H,8-9,12H2,1-3H3,(H,31,32).
What are the key properties of 4-[7-bromo-6-chloro-2-oxo-1-(2-propan-2-ylphenyl)quinazolin-4-yl]-3-methylpiperazine-1-carboxylic acid?
4-[7-bromo-6-chloro-2-oxo-1-(2-propan-2-ylphenyl)quinazolin-4-yl]-3-methylpiperazine-1-carboxylic acid has a molecular weight of 519.83 g/mol, XLogP of 5.11, 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]-3-methylpiperazine-1-carboxylic acid is sourced from PubChem (CID 135387814), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).