(2R)-2-[2-[[6-bromo-2-[(2S)-butan-2-yl]-4-oxoquinazolin-3-yl]iminomethyl]-4-nitrophenoxy]propanoic acid

C22H21BrN4O6 — CID 126326384

IUPAC(2R)-2-[2-[[6-bromo-2-[(2S)-butan-2-yl]-4-oxoquinazolin-3-yl]iminomethyl]-4-nitrophenoxy]propanoic acid
SMILESCC[C@H](C)c1nc2ccc(Br)cc2c(=O)n1N=Cc1cc([N+](=O)[O-])ccc1O[C@H](C)C(=O)O
InChIInChI=1S/C22H21BrN4O6/c1-4-12(2)20-25-18-7-5-15(23)10-17(18)21(28)26(20)24-11-14-9-16(27(31)32)6-8-19(14)33-13(3)22(29)30/h5-13H,4H2,1-3H3,(H,29,30)/t12-,13+/m0/s1
InChIKeyALUFWCDIJFZYDQ-QWHCGFSZSA-N
MW517.34 g/mol
LogP4.31
Rot. Bonds8

About (2R)-2-[2-[[6-bromo-2-[(2S)-butan-2-yl]-4-oxoquinazolin-3-yl]iminomethyl]-4-nitrophenoxy]propanoic acid

(2R)-2-[2-[[6-bromo-2-[(2S)-butan-2-yl]-4-oxoquinazolin-3-yl]iminomethyl]-4-nitrophenoxy]propanoic acid (PubChem CID 126326384) has the molecular formula C22H21BrN4O6 and a molecular weight of 517.34 g/mol. Its IUPAC name is (2R)-2-[2-[[6-bromo-2-[(2S)-butan-2-yl]-4-oxoquinazolin-3-yl]iminomethyl]-4-nitrophenoxy]propanoic acid.

Molecular Properties

Compound Name(2R)-2-[2-[[6-bromo-2-[(2S)-butan-2-yl]-4-oxoquinazolin-3-yl]iminomethyl]-4-nitrophenoxy]propanoic acid
PubChem CID126326384
Molecular FormulaC22H21BrN4O6
Molecular Weight517.34 g/mol
Exact Mass516.06
IUPAC Name(2R)-2-[2-[[6-bromo-2-[(2S)-butan-2-yl]-4-oxoquinazolin-3-yl]iminomethyl]-4-nitrophenoxy]propanoic acid
SMILESCC[C@H](C)c1nc2ccc(Br)cc2c(=O)n1N=Cc1cc([N+](=O)[O-])ccc1O[C@H](C)C(=O)O
InChIInChI=1S/C22H21BrN4O6/c1-4-12(2)20-25-18-7-5-15(23)10-17(18)21(28)26(20)24-11-14-9-16(27(31)32)6-8-19(14)33-13(3)22(29)30/h5-13H,4H2,1-3H3,(H,29,30)/t12-,13+/m0/s1
InChIKeyALUFWCDIJFZYDQ-QWHCGFSZSA-N
XLogP4.31
TPSA136.92 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500517.34
LogP ≤ 54.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

6-bromo-2-[(2R)-butan-2-yl]-3-[(2-ethoxy-5-nitrophenyl)methylideneamino]quinazolin-4-one
CID 126324802
(2S)-2-[2-[(6-bromo-2-ethyl-4-oxoquinazolin-3-yl)iminomethyl]-4-nitrophenoxy]propanoic acid
CID 126299889
6-bromo-3-[[2-[(4-bromophenyl)methoxy]-5-nitrophenyl]methylideneamino]-2-[(2R)-butan-2-yl]quinazolin-4-one
CID 126328393
2-[2-[[6-bromo-2-[(2S)-butan-2-yl]-4-oxoquinazolin-3-yl]iminomethyl]-4-nitrophenoxy]-N-phenylacetamide
CID 126323045
3-[[2-[[6-bromo-2-[(2R)-butan-2-yl]-4-oxoquinazolin-3-yl]iminomethyl]-4-nitrophenoxy]methyl]benzoic acid
CID 126317672
ethyl (2R)-2-[2-[(6-bromo-2-ethyl-4-oxoquinazolin-3-yl)iminomethyl]-4-nitrophenoxy]propanoate
CID 126295978
(2S)-2-[4-[[6-bromo-2-[(2R)-butan-2-yl]-4-oxoquinazolin-3-yl]iminomethyl]-2-chlorophenoxy]propanoic acid
CID 126307472
(2S)-2-[4-[[6-bromo-2-[(2R)-butan-2-yl]-4-oxoquinazolin-3-yl]iminomethyl]-2-methoxyphenoxy]propanoic acid
CID 126336756
(2R)-2-[4-bromo-2-[[6-bromo-2-[(2R)-butan-2-yl]-4-oxoquinazolin-3-yl]iminomethyl]-6-methoxyphenoxy]propanoic acid
CID 126341629
(2R)-2-[4-bromo-2-[(6-bromo-4-oxo-2-propan-2-ylquinazolin-3-yl)iminomethyl]phenoxy]propanoic acid
CID 126280377
6-bromo-2-[(2R)-butan-2-yl]-3-[[5-chloro-2-[(5-nitro-2-pyridinyl)oxy]phenyl]methylideneamino]quinazolin-4-one
CID 126326670
propan-2-yl 2-[2-[(6-bromo-4-oxo-2-propan-2-ylquinazolin-3-yl)iminomethyl]-4-nitrophenoxy]acetate
CID 126285697

Frequently Asked Questions

What is the IUPAC name of (2R)-2-[2-[[6-bromo-2-[(2S)-butan-2-yl]-4-oxoquinazolin-3-yl]iminomethyl]-4-nitrophenoxy]propanoic acid?
The IUPAC name of (2R)-2-[2-[[6-bromo-2-[(2S)-butan-2-yl]-4-oxoquinazolin-3-yl]iminomethyl]-4-nitrophenoxy]propanoic acid (CID 126326384) is (2R)-2-[2-[[6-bromo-2-[(2S)-butan-2-yl]-4-oxoquinazolin-3-yl]iminomethyl]-4-nitrophenoxy]propanoic acid.
What is the SMILES notation for (2R)-2-[2-[[6-bromo-2-[(2S)-butan-2-yl]-4-oxoquinazolin-3-yl]iminomethyl]-4-nitrophenoxy]propanoic acid?
The canonical SMILES for (2R)-2-[2-[[6-bromo-2-[(2S)-butan-2-yl]-4-oxoquinazolin-3-yl]iminomethyl]-4-nitrophenoxy]propanoic acid is CC[C@H](C)c1nc2ccc(Br)cc2c(=O)n1N=Cc1cc([N+](=O)[O-])ccc1O[C@H](C)C(=O)O.
What is the InChIKey of (2R)-2-[2-[[6-bromo-2-[(2S)-butan-2-yl]-4-oxoquinazolin-3-yl]iminomethyl]-4-nitrophenoxy]propanoic acid?
The InChIKey is ALUFWCDIJFZYDQ-QWHCGFSZSA-N. The full InChI is InChI=1S/C22H21BrN4O6/c1-4-12(2)20-25-18-7-5-15(23)10-17(18)21(28)26(20)24-11-14-9-16(27(31)32)6-8-19(14)33-13(3)22(29)30/h5-13H,4H2,1-3H3,(H,29,30)/t12-,13+/m0/s1.
What are the key properties of (2R)-2-[2-[[6-bromo-2-[(2S)-butan-2-yl]-4-oxoquinazolin-3-yl]iminomethyl]-4-nitrophenoxy]propanoic acid?
(2R)-2-[2-[[6-bromo-2-[(2S)-butan-2-yl]-4-oxoquinazolin-3-yl]iminomethyl]-4-nitrophenoxy]propanoic acid has a molecular weight of 517.34 g/mol, XLogP of 4.31, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[2-[[6-bromo-2-[(2S)-butan-2-yl]-4-oxoquinazolin-3-yl]iminomethyl]-4-nitrophenoxy]propanoic acid is sourced from PubChem (CID 126326384), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).