6-bromo-2-ethyl-3-[[4-(2-morpholin-4-yl-2-oxoethoxy)-3-nitrophenyl]methylideneamino]quinazolin-4-one

C23H22BrN5O6 — CID 126301074

IUPAC6-bromo-2-ethyl-3-[[4-(2-morpholin-4-yl-2-oxoethoxy)-3-nitrophenyl]methylideneamino]quinazolin-4-one
SMILESCCc1nc2ccc(Br)cc2c(=O)n1N=Cc1ccc(OCC(=O)N2CCOCC2)c([N+](=O)[O-])c1
InChIInChI=1S/C23H22BrN5O6/c1-2-21-26-18-5-4-16(24)12-17(18)23(31)28(21)25-13-15-3-6-20(19(11-15)29(32)33)35-14-22(30)27-7-9-34-10-8-27/h3-6,11-13H,2,7-10,14H2,1H3
InChIKeyCIYMJLMDVWEWJF-UHFFFAOYSA-N
MW544.36 g/mol
LogP2.75
Rot. Bonds7

About 6-bromo-2-ethyl-3-[[4-(2-morpholin-4-yl-2-oxoethoxy)-3-nitrophenyl]methylideneamino]quinazolin-4-one

6-bromo-2-ethyl-3-[[4-(2-morpholin-4-yl-2-oxoethoxy)-3-nitrophenyl]methylideneamino]quinazolin-4-one (PubChem CID 126301074) has the molecular formula C23H22BrN5O6 and a molecular weight of 544.36 g/mol. Its IUPAC name is 6-bromo-2-ethyl-3-[[4-(2-morpholin-4-yl-2-oxoethoxy)-3-nitrophenyl]methylideneamino]quinazolin-4-one.

Molecular Properties

Compound Name6-bromo-2-ethyl-3-[[4-(2-morpholin-4-yl-2-oxoethoxy)-3-nitrophenyl]methylideneamino]quinazolin-4-one
PubChem CID126301074
Molecular FormulaC23H22BrN5O6
Molecular Weight544.36 g/mol
Exact Mass543.08
IUPAC Name6-bromo-2-ethyl-3-[[4-(2-morpholin-4-yl-2-oxoethoxy)-3-nitrophenyl]methylideneamino]quinazolin-4-one
SMILESCCc1nc2ccc(Br)cc2c(=O)n1N=Cc1ccc(OCC(=O)N2CCOCC2)c([N+](=O)[O-])c1
InChIInChI=1S/C23H22BrN5O6/c1-2-21-26-18-5-4-16(24)12-17(18)23(31)28(21)25-13-15-3-6-20(19(11-15)29(32)33)35-14-22(30)27-7-9-34-10-8-27/h3-6,11-13H,2,7-10,14H2,1H3
InChIKeyCIYMJLMDVWEWJF-UHFFFAOYSA-N
XLogP2.75
TPSA129.16 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500544.36
LogP ≤ 52.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

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-methyl-3-[[4-(2-morpholin-4-yl-2-oxoethoxy)-3-nitrophenyl]methylideneamino]quinazolin-4-one
CID 126301393
6-bromo-3-[[3-bromo-4-(2-morpholin-4-yl-2-oxoethoxy)phenyl]methylideneamino]-2-ethylquinazolin-4-one
CID 126297741
(2R)-2-[4-[(6-bromo-2-ethyl-4-oxoquinazolin-3-yl)iminomethyl]-2-nitrophenoxy]propanoic acid
CID 126283243
3-[[4-[(6-bromo-2-ethyl-4-oxoquinazolin-3-yl)iminomethyl]-2-nitrophenoxy]methyl]benzoic acid
CID 126297451
6-bromo-3-[(4-chloro-3-nitrophenyl)methylideneamino]-2-ethylquinazolin-4-one
CID 126282342
6-bromo-2-[(2R)-butan-2-yl]-3-[[3-iodo-4-(2-morpholin-4-yl-2-oxoethoxy)phenyl]methylideneamino]quinazolin-4-one
CID 126331171
2-[[4-[(6-bromo-2-ethyl-4-oxoquinazolin-3-yl)iminomethyl]-2-nitrophenoxy]methyl]benzonitrile
CID 126295266
6-bromo-3-[(3-bromo-4-ethoxy-5-nitrophenyl)methylideneamino]-2-ethylquinazolin-4-one
CID 126291508
ethyl 2-[4-[(6-bromo-2-tert-butyl-4-oxoquinazolin-3-yl)iminomethyl]-2-nitrophenoxy]acetate
CID 126299126
4-[[4-[(6-bromo-2-butyl-4-oxoquinazolin-3-yl)iminomethyl]-2-nitrophenoxy]methyl]benzoic acid
CID 126321770
2-[4-[(6-bromo-2-ethyl-4-oxoquinazolin-3-yl)iminomethyl]-2-iodophenoxy]acetic acid
CID 126304376
6-bromo-2-butyl-3-[[3,5-diiodo-4-(2-morpholin-4-yl-2-oxoethoxy)phenyl]methylideneamino]quinazolin-4-one
CID 126318544

Frequently Asked Questions

What is the IUPAC name of 6-bromo-2-ethyl-3-[[4-(2-morpholin-4-yl-2-oxoethoxy)-3-nitrophenyl]methylideneamino]quinazolin-4-one?
The IUPAC name of 6-bromo-2-ethyl-3-[[4-(2-morpholin-4-yl-2-oxoethoxy)-3-nitrophenyl]methylideneamino]quinazolin-4-one (CID 126301074) is 6-bromo-2-ethyl-3-[[4-(2-morpholin-4-yl-2-oxoethoxy)-3-nitrophenyl]methylideneamino]quinazolin-4-one.
What is the SMILES notation for 6-bromo-2-ethyl-3-[[4-(2-morpholin-4-yl-2-oxoethoxy)-3-nitrophenyl]methylideneamino]quinazolin-4-one?
The canonical SMILES for 6-bromo-2-ethyl-3-[[4-(2-morpholin-4-yl-2-oxoethoxy)-3-nitrophenyl]methylideneamino]quinazolin-4-one is CCc1nc2ccc(Br)cc2c(=O)n1N=Cc1ccc(OCC(=O)N2CCOCC2)c([N+](=O)[O-])c1.
What is the InChIKey of 6-bromo-2-ethyl-3-[[4-(2-morpholin-4-yl-2-oxoethoxy)-3-nitrophenyl]methylideneamino]quinazolin-4-one?
The InChIKey is CIYMJLMDVWEWJF-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22BrN5O6/c1-2-21-26-18-5-4-16(24)12-17(18)23(31)28(21)25-13-15-3-6-20(19(11-15)29(32)33)35-14-22(30)27-7-9-34-10-8-27/h3-6,11-13H,2,7-10,14H2,1H3.
What are the key properties of 6-bromo-2-ethyl-3-[[4-(2-morpholin-4-yl-2-oxoethoxy)-3-nitrophenyl]methylideneamino]quinazolin-4-one?
6-bromo-2-ethyl-3-[[4-(2-morpholin-4-yl-2-oxoethoxy)-3-nitrophenyl]methylideneamino]quinazolin-4-one has a molecular weight of 544.36 g/mol, XLogP of 2.75, 7 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 6-bromo-2-ethyl-3-[[4-(2-morpholin-4-yl-2-oxoethoxy)-3-nitrophenyl]methylideneamino]quinazolin-4-one is sourced from PubChem (CID 126301074), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).