(2R)-2-[4-bromo-2-[(6-bromo-4-oxo-2-propan-2-ylquinazolin-3-yl)iminomethyl]phenoxy]propanoic acid

C21H19Br2N3O4 — CID 126280377

IUPAC(2R)-2-[4-bromo-2-[(6-bromo-4-oxo-2-propan-2-ylquinazolin-3-yl)iminomethyl]phenoxy]propanoic acid
SMILESCC(C)c1nc2ccc(Br)cc2c(=O)n1N=Cc1cc(Br)ccc1O[C@H](C)C(=O)O
InChIInChI=1S/C21H19Br2N3O4/c1-11(2)19-25-17-6-4-15(23)9-16(17)20(27)26(19)24-10-13-8-14(22)5-7-18(13)30-12(3)21(28)29/h4-12H,1-3H3,(H,28,29)/t12-/m1/s1
InChIKeyCAPLGSYCIDRXTJ-GFCCVEGCSA-N
MW537.21 g/mol
LogP4.78
Rot. Bonds6

About (2R)-2-[4-bromo-2-[(6-bromo-4-oxo-2-propan-2-ylquinazolin-3-yl)iminomethyl]phenoxy]propanoic acid

(2R)-2-[4-bromo-2-[(6-bromo-4-oxo-2-propan-2-ylquinazolin-3-yl)iminomethyl]phenoxy]propanoic acid (PubChem CID 126280377) has the molecular formula C21H19Br2N3O4 and a molecular weight of 537.21 g/mol. Its IUPAC name is (2R)-2-[4-bromo-2-[(6-bromo-4-oxo-2-propan-2-ylquinazolin-3-yl)iminomethyl]phenoxy]propanoic acid.

Molecular Properties

Compound Name(2R)-2-[4-bromo-2-[(6-bromo-4-oxo-2-propan-2-ylquinazolin-3-yl)iminomethyl]phenoxy]propanoic acid
PubChem CID126280377
Molecular FormulaC21H19Br2N3O4
Molecular Weight537.21 g/mol
Exact Mass534.97
IUPAC Name(2R)-2-[4-bromo-2-[(6-bromo-4-oxo-2-propan-2-ylquinazolin-3-yl)iminomethyl]phenoxy]propanoic acid
SMILESCC(C)c1nc2ccc(Br)cc2c(=O)n1N=Cc1cc(Br)ccc1O[C@H](C)C(=O)O
InChIInChI=1S/C21H19Br2N3O4/c1-11(2)19-25-17-6-4-15(23)9-16(17)20(27)26(19)24-10-13-8-14(22)5-7-18(13)30-12(3)21(28)29/h4-12H,1-3H3,(H,28,29)/t12-/m1/s1
InChIKeyCAPLGSYCIDRXTJ-GFCCVEGCSA-N
XLogP4.78
TPSA93.78 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500537.21
LogP ≤ 54.78
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

(2S)-2-[4-bromo-2-[(6-bromo-2-tert-butyl-4-oxoquinazolin-3-yl)iminomethyl]phenoxy]propanoic acid
CID 126301463
(2S)-2-[2-[(6-bromo-4-oxo-2-propan-2-ylquinazolin-3-yl)iminomethyl]-5-(dimethylamino)phenoxy]propanoic acid
CID 126299043
(2R)-2-[2,3-dibromo-4-[(6-bromo-4-oxo-2-propan-2-ylquinazolin-3-yl)iminomethyl]-6-ethoxyphenoxy]propanoic acid
CID 126291434
(2R)-2-[4-[(6-bromo-4-oxo-2-propan-2-ylquinazolin-3-yl)iminomethyl]-2-iodo-6-methoxyphenoxy]propanoic acid
CID 126280655
(2R)-2-[2-[[6-bromo-2-[(2S)-butan-2-yl]-4-oxoquinazolin-3-yl]iminomethyl]-4-nitrophenoxy]propanoic acid
CID 126326384
(2R)-2-[4-bromo-2-[[6-bromo-2-[(2R)-butan-2-yl]-4-oxoquinazolin-3-yl]iminomethyl]-6-methoxyphenoxy]propanoic acid
CID 126341629
(2S)-2-[4-[3-[(6-bromo-4-oxo-2-propan-2-ylquinazolin-3-yl)iminomethyl]-2,5-dimethylpyrrol-1-yl]phenoxy]propanoic acid
CID 126313789
(2S)-2-[4-[[6-bromo-2-[(2R)-butan-2-yl]-4-oxoquinazolin-3-yl]iminomethyl]-2-methoxyphenoxy]propanoic acid
CID 126336756
(2S)-2-[4-[[6-bromo-2-[(2R)-butan-2-yl]-4-oxoquinazolin-3-yl]iminomethyl]-2-chlorophenoxy]propanoic acid
CID 126307472
(2S)-2-[4-bromo-2-[(2,4-dioxo-1H-quinazolin-3-yl)iminomethyl]phenoxy]propanoic acid
CID 126361859
(2S)-2-[4-bromo-2-[(2-cyclohexyl-4-oxoquinazolin-3-yl)iminomethyl]phenoxy]propanoic acid
CID 126302814
(2S)-2-[2-[(6-bromo-2-ethyl-4-oxoquinazolin-3-yl)iminomethyl]-4-nitrophenoxy]propanoic acid
CID 126299889

Frequently Asked Questions

What is the IUPAC name of (2R)-2-[4-bromo-2-[(6-bromo-4-oxo-2-propan-2-ylquinazolin-3-yl)iminomethyl]phenoxy]propanoic acid?
The IUPAC name of (2R)-2-[4-bromo-2-[(6-bromo-4-oxo-2-propan-2-ylquinazolin-3-yl)iminomethyl]phenoxy]propanoic acid (CID 126280377) is (2R)-2-[4-bromo-2-[(6-bromo-4-oxo-2-propan-2-ylquinazolin-3-yl)iminomethyl]phenoxy]propanoic acid.
What is the SMILES notation for (2R)-2-[4-bromo-2-[(6-bromo-4-oxo-2-propan-2-ylquinazolin-3-yl)iminomethyl]phenoxy]propanoic acid?
The canonical SMILES for (2R)-2-[4-bromo-2-[(6-bromo-4-oxo-2-propan-2-ylquinazolin-3-yl)iminomethyl]phenoxy]propanoic acid is CC(C)c1nc2ccc(Br)cc2c(=O)n1N=Cc1cc(Br)ccc1O[C@H](C)C(=O)O.
What is the InChIKey of (2R)-2-[4-bromo-2-[(6-bromo-4-oxo-2-propan-2-ylquinazolin-3-yl)iminomethyl]phenoxy]propanoic acid?
The InChIKey is CAPLGSYCIDRXTJ-GFCCVEGCSA-N. The full InChI is InChI=1S/C21H19Br2N3O4/c1-11(2)19-25-17-6-4-15(23)9-16(17)20(27)26(19)24-10-13-8-14(22)5-7-18(13)30-12(3)21(28)29/h4-12H,1-3H3,(H,28,29)/t12-/m1/s1.
What are the key properties of (2R)-2-[4-bromo-2-[(6-bromo-4-oxo-2-propan-2-ylquinazolin-3-yl)iminomethyl]phenoxy]propanoic acid?
(2R)-2-[4-bromo-2-[(6-bromo-4-oxo-2-propan-2-ylquinazolin-3-yl)iminomethyl]phenoxy]propanoic acid has a molecular weight of 537.21 g/mol, XLogP of 4.78, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[4-bromo-2-[(6-bromo-4-oxo-2-propan-2-ylquinazolin-3-yl)iminomethyl]phenoxy]propanoic acid is sourced from PubChem (CID 126280377), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).