2-[2-bromo-6-[[6-bromo-2-[(2R)-butan-2-yl]-4-oxoquinazolin-3-yl]iminomethyl]-4-chlorophenoxy]acetic acid

C21H18Br2ClN3O4 — CID 126330064

IUPAC2-[2-bromo-6-[[6-bromo-2-[(2R)-butan-2-yl]-4-oxoquinazolin-3-yl]iminomethyl]-4-chlorophenoxy]acetic acid
SMILESCC[C@@H](C)c1nc2ccc(Br)cc2c(=O)n1N=Cc1cc(Cl)cc(Br)c1OCC(=O)O
InChIInChI=1S/C21H18Br2ClN3O4/c1-3-11(2)20-26-17-5-4-13(22)7-15(17)21(30)27(20)25-9-12-6-14(24)8-16(23)19(12)31-10-18(28)29/h4-9,11H,3,10H2,1-2H3,(H,28,29)/t11-/m1/s1
InChIKeyQCCTUDYQYJSPOU-LLVKDONJSA-N
MW571.65 g/mol
LogP5.43
Rot. Bonds7

About 2-[2-bromo-6-[[6-bromo-2-[(2R)-butan-2-yl]-4-oxoquinazolin-3-yl]iminomethyl]-4-chlorophenoxy]acetic acid

2-[2-bromo-6-[[6-bromo-2-[(2R)-butan-2-yl]-4-oxoquinazolin-3-yl]iminomethyl]-4-chlorophenoxy]acetic acid (PubChem CID 126330064) has the molecular formula C21H18Br2ClN3O4 and a molecular weight of 571.65 g/mol. Its IUPAC name is 2-[2-bromo-6-[[6-bromo-2-[(2R)-butan-2-yl]-4-oxoquinazolin-3-yl]iminomethyl]-4-chlorophenoxy]acetic acid.

Molecular Properties

Compound Name2-[2-bromo-6-[[6-bromo-2-[(2R)-butan-2-yl]-4-oxoquinazolin-3-yl]iminomethyl]-4-chlorophenoxy]acetic acid
PubChem CID126330064
Molecular FormulaC21H18Br2ClN3O4
Molecular Weight571.65 g/mol
Exact Mass568.94
IUPAC Name2-[2-bromo-6-[[6-bromo-2-[(2R)-butan-2-yl]-4-oxoquinazolin-3-yl]iminomethyl]-4-chlorophenoxy]acetic acid
SMILESCC[C@@H](C)c1nc2ccc(Br)cc2c(=O)n1N=Cc1cc(Cl)cc(Br)c1OCC(=O)O
InChIInChI=1S/C21H18Br2ClN3O4/c1-3-11(2)20-26-17-5-4-13(22)7-15(17)21(30)27(20)25-9-12-6-14(24)8-16(23)19(12)31-10-18(28)29/h4-9,11H,3,10H2,1-2H3,(H,28,29)/t11-/m1/s1
InChIKeyQCCTUDYQYJSPOU-LLVKDONJSA-N
XLogP5.43
TPSA93.78 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500571.65
LogP ≤ 55.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Related Compounds

2-[2-[[6-bromo-2-[(2R)-butan-2-yl]-4-oxoquinazolin-3-yl]iminomethyl]-4-chloro-6-methoxyphenoxy]acetic acid
CID 126337735
(2S)-2-[2-bromo-6-[[6-bromo-2-[(2R)-butan-2-yl]-4-oxoquinazolin-3-yl]iminomethyl]-4-chlorophenoxy]propanoic acid
CID 126316099
2-[2-[[6-bromo-2-[(2R)-butan-2-yl]-4-oxoquinazolin-3-yl]iminomethyl]-4-chloro-6-nitrophenoxy]acetic acid
CID 126330247
6-bromo-3-[(3-bromo-5-chloro-2-methoxyphenyl)methylideneamino]-2-[(2R)-butan-2-yl]quinazolin-4-one
CID 126340134
6-bromo-3-[[3-bromo-5-chloro-2-[(2,4-dibromophenyl)methoxy]phenyl]methylideneamino]-2-[(2S)-butan-2-yl]quinazolin-4-one
CID 126334238
methyl (2R)-2-[2-bromo-6-[[6-bromo-2-[(2S)-butan-2-yl]-4-oxoquinazolin-3-yl]iminomethyl]-4-chlorophenoxy]propanoate
CID 126337307
methyl 2-[2-bromo-4-[[6-bromo-2-[(2S)-butan-2-yl]-4-oxoquinazolin-3-yl]iminomethyl]-6-chlorophenoxy]acetate
CID 126333983
ethyl 2-[4-[[6-bromo-2-[(2S)-butan-2-yl]-4-oxoquinazolin-3-yl]iminomethyl]-2,6-dichlorophenoxy]acetate
CID 126321876
6-bromo-3-[[3-bromo-5-chloro-2-[(2-fluorophenyl)methoxy]phenyl]methylideneamino]-2-[(2S)-butan-2-yl]quinazolin-4-one
CID 126342619
2-[2,6-dibromo-4-[[6-bromo-2-[(2R)-butan-2-yl]-4-oxoquinazolin-3-yl]iminomethyl]phenoxy]acetamide
CID 126328677
2-[2,6-dibromo-4-[[6-bromo-2-[(2S)-butan-2-yl]-4-oxoquinazolin-3-yl]iminomethyl]phenoxy]acetamide
CID 126328679
2-[2-[(6-bromo-4-oxo-2-propan-2-ylquinazolin-3-yl)iminomethyl]-4-chloro-6-methoxyphenoxy]acetic acid
CID 126290509

Frequently Asked Questions

What is the IUPAC name of 2-[2-bromo-6-[[6-bromo-2-[(2R)-butan-2-yl]-4-oxoquinazolin-3-yl]iminomethyl]-4-chlorophenoxy]acetic acid?
The IUPAC name of 2-[2-bromo-6-[[6-bromo-2-[(2R)-butan-2-yl]-4-oxoquinazolin-3-yl]iminomethyl]-4-chlorophenoxy]acetic acid (CID 126330064) is 2-[2-bromo-6-[[6-bromo-2-[(2R)-butan-2-yl]-4-oxoquinazolin-3-yl]iminomethyl]-4-chlorophenoxy]acetic acid.
What is the SMILES notation for 2-[2-bromo-6-[[6-bromo-2-[(2R)-butan-2-yl]-4-oxoquinazolin-3-yl]iminomethyl]-4-chlorophenoxy]acetic acid?
The canonical SMILES for 2-[2-bromo-6-[[6-bromo-2-[(2R)-butan-2-yl]-4-oxoquinazolin-3-yl]iminomethyl]-4-chlorophenoxy]acetic acid is CC[C@@H](C)c1nc2ccc(Br)cc2c(=O)n1N=Cc1cc(Cl)cc(Br)c1OCC(=O)O.
What is the InChIKey of 2-[2-bromo-6-[[6-bromo-2-[(2R)-butan-2-yl]-4-oxoquinazolin-3-yl]iminomethyl]-4-chlorophenoxy]acetic acid?
The InChIKey is QCCTUDYQYJSPOU-LLVKDONJSA-N. The full InChI is InChI=1S/C21H18Br2ClN3O4/c1-3-11(2)20-26-17-5-4-13(22)7-15(17)21(30)27(20)25-9-12-6-14(24)8-16(23)19(12)31-10-18(28)29/h4-9,11H,3,10H2,1-2H3,(H,28,29)/t11-/m1/s1.
What are the key properties of 2-[2-bromo-6-[[6-bromo-2-[(2R)-butan-2-yl]-4-oxoquinazolin-3-yl]iminomethyl]-4-chlorophenoxy]acetic acid?
2-[2-bromo-6-[[6-bromo-2-[(2R)-butan-2-yl]-4-oxoquinazolin-3-yl]iminomethyl]-4-chlorophenoxy]acetic acid has a molecular weight of 571.65 g/mol, XLogP of 5.43, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-bromo-6-[[6-bromo-2-[(2R)-butan-2-yl]-4-oxoquinazolin-3-yl]iminomethyl]-4-chlorophenoxy]acetic acid is sourced from PubChem (CID 126330064), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).