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

C20H17BrN4O6 — CID 126299889

IUPAC(2S)-2-[2-[(6-bromo-2-ethyl-4-oxoquinazolin-3-yl)iminomethyl]-4-nitrophenoxy]propanoic acid
SMILESCCc1nc2ccc(Br)cc2c(=O)n1N=Cc1cc([N+](=O)[O-])ccc1O[C@@H](C)C(=O)O
InChIInChI=1S/C20H17BrN4O6/c1-3-18-23-16-6-4-13(21)9-15(16)19(26)24(18)22-10-12-8-14(25(29)30)5-7-17(12)31-11(2)20(27)28/h4-11H,3H2,1-2H3,(H,27,28)/t11-/m0/s1
InChIKeyZKOPTWZAWLNROJ-NSHDSACASA-N
MW489.28 g/mol
LogP3.36
Rot. Bonds7

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

(2S)-2-[2-[(6-bromo-2-ethyl-4-oxoquinazolin-3-yl)iminomethyl]-4-nitrophenoxy]propanoic acid (PubChem CID 126299889) has the molecular formula C20H17BrN4O6 and a molecular weight of 489.28 g/mol. Its IUPAC name is (2S)-2-[2-[(6-bromo-2-ethyl-4-oxoquinazolin-3-yl)iminomethyl]-4-nitrophenoxy]propanoic acid.

Molecular Properties

Compound Name(2S)-2-[2-[(6-bromo-2-ethyl-4-oxoquinazolin-3-yl)iminomethyl]-4-nitrophenoxy]propanoic acid
PubChem CID126299889
Molecular FormulaC20H17BrN4O6
Molecular Weight489.28 g/mol
Exact Mass488.03
IUPAC Name(2S)-2-[2-[(6-bromo-2-ethyl-4-oxoquinazolin-3-yl)iminomethyl]-4-nitrophenoxy]propanoic acid
SMILESCCc1nc2ccc(Br)cc2c(=O)n1N=Cc1cc([N+](=O)[O-])ccc1O[C@@H](C)C(=O)O
InChIInChI=1S/C20H17BrN4O6/c1-3-18-23-16-6-4-13(21)9-15(16)19(26)24(18)22-10-12-8-14(25(29)30)5-7-17(12)31-11(2)20(27)28/h4-11H,3H2,1-2H3,(H,27,28)/t11-/m0/s1
InChIKeyZKOPTWZAWLNROJ-NSHDSACASA-N
XLogP3.36
TPSA136.92 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500489.28
LogP ≤ 53.36
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

ethyl (2R)-2-[2-[(6-bromo-2-ethyl-4-oxoquinazolin-3-yl)iminomethyl]-4-nitrophenoxy]propanoate
CID 126295978
(2R)-2-[2-[[6-bromo-2-[(2S)-butan-2-yl]-4-oxoquinazolin-3-yl]iminomethyl]-4-nitrophenoxy]propanoic acid
CID 126326384
6-bromo-2-ethyl-3-[(5-nitro-2-prop-2-enoxyphenyl)methylideneamino]quinazolin-4-one
CID 126311391
propan-2-yl 2-[2-[(6-bromo-2-ethyl-4-oxoquinazolin-3-yl)iminomethyl]-4-nitrophenoxy]acetate
CID 126315145
(2R)-2-[4-[(6-bromo-2-ethyl-4-oxoquinazolin-3-yl)iminomethyl]-2-nitrophenoxy]propanoic acid
CID 126283243
6-bromo-3-[[2-[(2,4-dibromophenyl)methoxy]-5-nitrophenyl]methylideneamino]-2-ethylquinazolin-4-one
CID 126300270
3-[[2-[(6-bromo-2-ethyl-4-oxoquinazolin-3-yl)iminomethyl]-4-nitrophenoxy]methyl]benzoic acid
CID 126284385
(2R)-2-[4-[(6-bromo-2-ethyl-4-oxoquinazolin-3-yl)iminomethyl]-2-methoxyphenoxy]propanoic acid
CID 126307093
2-[2-[(6-bromo-2-butyl-4-oxoquinazolin-3-yl)iminomethyl]-4-nitrophenoxy]acetic acid
CID 126328841
methyl (2S)-2-[2-[(6-bromo-2-ethyl-4-oxoquinazolin-3-yl)iminomethyl]-4-chlorophenoxy]propanoate
CID 126287094
(2S)-2-[2,3-dibromo-4-[(6-bromo-2-ethyl-4-oxoquinazolin-3-yl)iminomethyl]-6-ethoxyphenoxy]propanoic acid
CID 126282134
6-bromo-2-[(2R)-butan-2-yl]-3-[(2-ethoxy-5-nitrophenyl)methylideneamino]quinazolin-4-one
CID 126324802

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[2-[(6-bromo-2-ethyl-4-oxoquinazolin-3-yl)iminomethyl]-4-nitrophenoxy]propanoic acid?
The IUPAC name of (2S)-2-[2-[(6-bromo-2-ethyl-4-oxoquinazolin-3-yl)iminomethyl]-4-nitrophenoxy]propanoic acid (CID 126299889) is (2S)-2-[2-[(6-bromo-2-ethyl-4-oxoquinazolin-3-yl)iminomethyl]-4-nitrophenoxy]propanoic acid.
What is the SMILES notation for (2S)-2-[2-[(6-bromo-2-ethyl-4-oxoquinazolin-3-yl)iminomethyl]-4-nitrophenoxy]propanoic acid?
The canonical SMILES for (2S)-2-[2-[(6-bromo-2-ethyl-4-oxoquinazolin-3-yl)iminomethyl]-4-nitrophenoxy]propanoic acid is CCc1nc2ccc(Br)cc2c(=O)n1N=Cc1cc([N+](=O)[O-])ccc1O[C@@H](C)C(=O)O.
What is the InChIKey of (2S)-2-[2-[(6-bromo-2-ethyl-4-oxoquinazolin-3-yl)iminomethyl]-4-nitrophenoxy]propanoic acid?
The InChIKey is ZKOPTWZAWLNROJ-NSHDSACASA-N. The full InChI is InChI=1S/C20H17BrN4O6/c1-3-18-23-16-6-4-13(21)9-15(16)19(26)24(18)22-10-12-8-14(25(29)30)5-7-17(12)31-11(2)20(27)28/h4-11H,3H2,1-2H3,(H,27,28)/t11-/m0/s1.
What are the key properties of (2S)-2-[2-[(6-bromo-2-ethyl-4-oxoquinazolin-3-yl)iminomethyl]-4-nitrophenoxy]propanoic acid?
(2S)-2-[2-[(6-bromo-2-ethyl-4-oxoquinazolin-3-yl)iminomethyl]-4-nitrophenoxy]propanoic acid has a molecular weight of 489.28 g/mol, XLogP of 3.36, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[2-[(6-bromo-2-ethyl-4-oxoquinazolin-3-yl)iminomethyl]-4-nitrophenoxy]propanoic acid is sourced from PubChem (CID 126299889), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).