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

C22H22BrN3O5 — CID 126330206

IUPAC2-[2-[[6-bromo-2-[(2S)-butan-2-yl]-4-oxoquinazolin-3-yl]iminomethyl]-6-methoxyphenoxy]acetic acid
SMILESCC[C@H](C)c1nc2ccc(Br)cc2c(=O)n1N=Cc1cccc(OC)c1OCC(=O)O
InChIInChI=1S/C22H22BrN3O5/c1-4-13(2)21-25-17-9-8-15(23)10-16(17)22(29)26(21)24-11-14-6-5-7-18(30-3)20(14)31-12-19(27)28/h5-11,13H,4,12H2,1-3H3,(H,27,28)/t13-/m0/s1
InChIKeyRTOQTQVIEFFXLF-ZDUSSCGKSA-N
MW488.34 g/mol
LogP4.03
Rot. Bonds8

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

2-[2-[[6-bromo-2-[(2S)-butan-2-yl]-4-oxoquinazolin-3-yl]iminomethyl]-6-methoxyphenoxy]acetic acid (PubChem CID 126330206) has the molecular formula C22H22BrN3O5 and a molecular weight of 488.34 g/mol. Its IUPAC name is 2-[2-[[6-bromo-2-[(2S)-butan-2-yl]-4-oxoquinazolin-3-yl]iminomethyl]-6-methoxyphenoxy]acetic acid.

Molecular Properties

Compound Name2-[2-[[6-bromo-2-[(2S)-butan-2-yl]-4-oxoquinazolin-3-yl]iminomethyl]-6-methoxyphenoxy]acetic acid
PubChem CID126330206
Molecular FormulaC22H22BrN3O5
Molecular Weight488.34 g/mol
Exact Mass487.07
IUPAC Name2-[2-[[6-bromo-2-[(2S)-butan-2-yl]-4-oxoquinazolin-3-yl]iminomethyl]-6-methoxyphenoxy]acetic acid
SMILESCC[C@H](C)c1nc2ccc(Br)cc2c(=O)n1N=Cc1cccc(OC)c1OCC(=O)O
InChIInChI=1S/C22H22BrN3O5/c1-4-13(2)21-25-17-9-8-15(23)10-16(17)22(29)26(21)24-11-14-6-5-7-18(30-3)20(14)31-12-19(27)28/h5-11,13H,4,12H2,1-3H3,(H,27,28)/t13-/m0/s1
InChIKeyRTOQTQVIEFFXLF-ZDUSSCGKSA-N
XLogP4.03
TPSA103.01 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500488.34
LogP ≤ 54.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze 2-[2-[[6-bromo-2-[(2S)-butan-2-yl]-4-oxoquinazolin-3-yl]iminomethyl]-6-methoxyphenoxy]acetic acid with MolForge

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Related Compounds

6-bromo-2-[(2S)-butan-2-yl]-3-[(2,3-dimethoxyphenyl)methylideneamino]quinazolin-4-one
CID 126339954
2-[2-[[6-bromo-2-[(2R)-butan-2-yl]-4-oxoquinazolin-3-yl]iminomethyl]-4-chloro-6-methoxyphenoxy]acetic acid
CID 126337735
2-[2-[[6-bromo-2-[(2R)-butan-2-yl]-4-oxoquinazolin-3-yl]iminomethyl]-6-methoxyphenoxy]-N-(4-methylphenyl)acetamide
CID 126326923
2-[2-[[6-bromo-2-[(2S)-butan-2-yl]-4-oxoquinazolin-3-yl]iminomethyl]-6-methoxyphenoxy]-N-(4-fluorophenyl)acetamide
CID 126322654
4-[[2-[[6-bromo-2-[(2S)-butan-2-yl]-4-oxoquinazolin-3-yl]iminomethyl]-6-methoxyphenoxy]methyl]benzoic acid
CID 126330911
2-[3-bromo-4-[[6-bromo-2-[(2S)-butan-2-yl]-4-oxoquinazolin-3-yl]iminomethyl]-2-chloro-6-methoxyphenoxy]acetic acid
CID 126320786
6-bromo-2-[(2S)-butan-2-yl]-3-[[3-methoxy-2-[(3-methylphenyl)methoxy]phenyl]methylideneamino]quinazolin-4-one
CID 126315915
methyl 2-[4-bromo-2-[[6-bromo-2-[(2R)-butan-2-yl]-4-oxoquinazolin-3-yl]iminomethyl]-6-methoxyphenoxy]acetate
CID 126331230
2-[2-bromo-6-[[6-bromo-2-[(2R)-butan-2-yl]-4-oxoquinazolin-3-yl]iminomethyl]-4-chlorophenoxy]acetic acid
CID 126330064
6-bromo-2-[(2R)-butan-2-yl]-3-[(2,4,5-trimethoxyphenyl)methylideneamino]quinazolin-4-one
CID 126320146
6-bromo-2-[(2R)-butan-2-yl]-3-[[3-methoxy-2-[(3-nitrophenyl)methoxy]phenyl]methylideneamino]quinazolin-4-one
CID 126319110
ethyl 2-[4-[[6-bromo-2-[(2S)-butan-2-yl]-4-oxoquinazolin-3-yl]iminomethyl]-2,6-dimethoxyphenoxy]acetate
CID 126319489

Frequently Asked Questions

What is the IUPAC name of 2-[2-[[6-bromo-2-[(2S)-butan-2-yl]-4-oxoquinazolin-3-yl]iminomethyl]-6-methoxyphenoxy]acetic acid?
The IUPAC name of 2-[2-[[6-bromo-2-[(2S)-butan-2-yl]-4-oxoquinazolin-3-yl]iminomethyl]-6-methoxyphenoxy]acetic acid (CID 126330206) is 2-[2-[[6-bromo-2-[(2S)-butan-2-yl]-4-oxoquinazolin-3-yl]iminomethyl]-6-methoxyphenoxy]acetic acid.
What is the SMILES notation for 2-[2-[[6-bromo-2-[(2S)-butan-2-yl]-4-oxoquinazolin-3-yl]iminomethyl]-6-methoxyphenoxy]acetic acid?
The canonical SMILES for 2-[2-[[6-bromo-2-[(2S)-butan-2-yl]-4-oxoquinazolin-3-yl]iminomethyl]-6-methoxyphenoxy]acetic acid is CC[C@H](C)c1nc2ccc(Br)cc2c(=O)n1N=Cc1cccc(OC)c1OCC(=O)O.
What is the InChIKey of 2-[2-[[6-bromo-2-[(2S)-butan-2-yl]-4-oxoquinazolin-3-yl]iminomethyl]-6-methoxyphenoxy]acetic acid?
The InChIKey is RTOQTQVIEFFXLF-ZDUSSCGKSA-N. The full InChI is InChI=1S/C22H22BrN3O5/c1-4-13(2)21-25-17-9-8-15(23)10-16(17)22(29)26(21)24-11-14-6-5-7-18(30-3)20(14)31-12-19(27)28/h5-11,13H,4,12H2,1-3H3,(H,27,28)/t13-/m0/s1.
What are the key properties of 2-[2-[[6-bromo-2-[(2S)-butan-2-yl]-4-oxoquinazolin-3-yl]iminomethyl]-6-methoxyphenoxy]acetic acid?
2-[2-[[6-bromo-2-[(2S)-butan-2-yl]-4-oxoquinazolin-3-yl]iminomethyl]-6-methoxyphenoxy]acetic acid has a molecular weight of 488.34 g/mol, XLogP of 4.03, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[[6-bromo-2-[(2S)-butan-2-yl]-4-oxoquinazolin-3-yl]iminomethyl]-6-methoxyphenoxy]acetic acid is sourced from PubChem (CID 126330206), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).