2-[2-[(6-bromo-2-butyl-4-oxoquinazolin-3-yl)iminomethyl]-4-nitrophenoxy]acetic acid

C21H19BrN4O6 — CID 126328841

IUPAC2-[2-[(6-bromo-2-butyl-4-oxoquinazolin-3-yl)iminomethyl]-4-nitrophenoxy]acetic acid
SMILESCCCCc1nc2ccc(Br)cc2c(=O)n1N=Cc1cc([N+](=O)[O-])ccc1OCC(=O)O
InChIInChI=1S/C21H19BrN4O6/c1-2-3-4-19-24-17-7-5-14(22)10-16(17)21(29)25(19)23-11-13-9-15(26(30)31)6-8-18(13)32-12-20(27)28/h5-11H,2-4,12H2,1H3,(H,27,28)
InChIKeyLKAADQLYDRHRKW-UHFFFAOYSA-N
MW503.31 g/mol
LogP3.76
Rot. Bonds9

About 2-[2-[(6-bromo-2-butyl-4-oxoquinazolin-3-yl)iminomethyl]-4-nitrophenoxy]acetic acid

2-[2-[(6-bromo-2-butyl-4-oxoquinazolin-3-yl)iminomethyl]-4-nitrophenoxy]acetic acid (PubChem CID 126328841) has the molecular formula C21H19BrN4O6 and a molecular weight of 503.31 g/mol. Its IUPAC name is 2-[2-[(6-bromo-2-butyl-4-oxoquinazolin-3-yl)iminomethyl]-4-nitrophenoxy]acetic acid.

Molecular Properties

Compound Name2-[2-[(6-bromo-2-butyl-4-oxoquinazolin-3-yl)iminomethyl]-4-nitrophenoxy]acetic acid
PubChem CID126328841
Molecular FormulaC21H19BrN4O6
Molecular Weight503.31 g/mol
Exact Mass502.05
IUPAC Name2-[2-[(6-bromo-2-butyl-4-oxoquinazolin-3-yl)iminomethyl]-4-nitrophenoxy]acetic acid
SMILESCCCCc1nc2ccc(Br)cc2c(=O)n1N=Cc1cc([N+](=O)[O-])ccc1OCC(=O)O
InChIInChI=1S/C21H19BrN4O6/c1-2-3-4-19-24-17-7-5-14(22)10-16(17)21(29)25(19)23-11-13-9-15(26(30)31)6-8-18(13)32-12-20(27)28/h5-11H,2-4,12H2,1H3,(H,27,28)
InChIKeyLKAADQLYDRHRKW-UHFFFAOYSA-N
XLogP3.76
TPSA136.92 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500503.31
LogP ≤ 53.76
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-butyl-3-[[5-nitro-2-[(5-nitro-2-pyridinyl)oxy]phenyl]methylideneamino]quinazolin-4-one
CID 126325286
6-bromo-2-butyl-3-[[5-chloro-2-[(4-nitrophenyl)methoxy]phenyl]methylideneamino]quinazolin-4-one
CID 126325375
propan-2-yl 2-[2-[(6-bromo-2-ethyl-4-oxoquinazolin-3-yl)iminomethyl]-4-nitrophenoxy]acetate
CID 126315145
6-bromo-2-ethyl-3-[(5-nitro-2-prop-2-enoxyphenyl)methylideneamino]quinazolin-4-one
CID 126311391
2-[4-[(6-bromo-2-butyl-4-oxoquinazolin-3-yl)iminomethyl]phenoxy]acetic acid
CID 126332392
(2S)-2-[2-[(6-bromo-2-ethyl-4-oxoquinazolin-3-yl)iminomethyl]-4-nitrophenoxy]propanoic acid
CID 126299889
ethyl 2-[2-[(6-bromo-2-butyl-4-oxoquinazolin-3-yl)iminomethyl]-4-chlorophenoxy]acetate
CID 126328931
6-bromo-3-[[2-[(2,4-dibromophenyl)methoxy]-5-nitrophenyl]methylideneamino]-2-ethylquinazolin-4-one
CID 126300270
6-bromo-2-butyl-3-[[2-[(3-nitrophenyl)methoxy]naphthalen-1-yl]methylideneamino]quinazolin-4-one
CID 126308755
6-bromo-2-butyl-3-[[2,3-dibromo-5-methoxy-4-[(5-nitro-2-pyridinyl)oxy]phenyl]methylideneamino]quinazolin-4-one
CID 126321647
ethyl (2R)-2-[2-[(6-bromo-2-ethyl-4-oxoquinazolin-3-yl)iminomethyl]-4-nitrophenoxy]propanoate
CID 126295978
2-[4-bromo-2-[(6-bromo-2-butyl-4-oxoquinazolin-3-yl)iminomethyl]-6-nitrophenoxy]acetamide
CID 126330209

Frequently Asked Questions

What is the IUPAC name of 2-[2-[(6-bromo-2-butyl-4-oxoquinazolin-3-yl)iminomethyl]-4-nitrophenoxy]acetic acid?
The IUPAC name of 2-[2-[(6-bromo-2-butyl-4-oxoquinazolin-3-yl)iminomethyl]-4-nitrophenoxy]acetic acid (CID 126328841) is 2-[2-[(6-bromo-2-butyl-4-oxoquinazolin-3-yl)iminomethyl]-4-nitrophenoxy]acetic acid.
What is the SMILES notation for 2-[2-[(6-bromo-2-butyl-4-oxoquinazolin-3-yl)iminomethyl]-4-nitrophenoxy]acetic acid?
The canonical SMILES for 2-[2-[(6-bromo-2-butyl-4-oxoquinazolin-3-yl)iminomethyl]-4-nitrophenoxy]acetic acid is CCCCc1nc2ccc(Br)cc2c(=O)n1N=Cc1cc([N+](=O)[O-])ccc1OCC(=O)O.
What is the InChIKey of 2-[2-[(6-bromo-2-butyl-4-oxoquinazolin-3-yl)iminomethyl]-4-nitrophenoxy]acetic acid?
The InChIKey is LKAADQLYDRHRKW-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19BrN4O6/c1-2-3-4-19-24-17-7-5-14(22)10-16(17)21(29)25(19)23-11-13-9-15(26(30)31)6-8-18(13)32-12-20(27)28/h5-11H,2-4,12H2,1H3,(H,27,28).
What are the key properties of 2-[2-[(6-bromo-2-butyl-4-oxoquinazolin-3-yl)iminomethyl]-4-nitrophenoxy]acetic acid?
2-[2-[(6-bromo-2-butyl-4-oxoquinazolin-3-yl)iminomethyl]-4-nitrophenoxy]acetic acid has a molecular weight of 503.31 g/mol, XLogP of 3.76, 9 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[(6-bromo-2-butyl-4-oxoquinazolin-3-yl)iminomethyl]-4-nitrophenoxy]acetic acid is sourced from PubChem (CID 126328841), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).