6-bromo-3-[[3-bromo-5-ethoxy-4-[(5-nitro-2-pyridinyl)oxy]phenyl]methylideneamino]-2-cyclohexylquinazolin-4-one

C28H25Br2N5O5 — CID 126337560

IUPAC6-bromo-3-[[3-bromo-5-ethoxy-4-[(5-nitro-2-pyridinyl)oxy]phenyl]methylideneamino]-2-cyclohexylquinazolin-4-one
SMILESCCOc1cc(C=Nn2c(C3CCCCC3)nc3ccc(Br)cc3c2=O)cc(Br)c1Oc1ccc([N+](=O)[O-])cn1
InChIInChI=1S/C28H25Br2N5O5/c1-2-39-24-13-17(12-22(30)26(24)40-25-11-9-20(16-31-25)35(37)38)15-32-34-27(18-6-4-3-5-7-18)33-23-10-8-19(29)14-21(23)28(34)36/h8-16,18H,2-7H2,1H3
InChIKeyDAOMOOCCUQVNMI-UHFFFAOYSA-N
MW671.35 g/mol
LogP7.35
Rot. Bonds8

About 6-bromo-3-[[3-bromo-5-ethoxy-4-[(5-nitro-2-pyridinyl)oxy]phenyl]methylideneamino]-2-cyclohexylquinazolin-4-one

6-bromo-3-[[3-bromo-5-ethoxy-4-[(5-nitro-2-pyridinyl)oxy]phenyl]methylideneamino]-2-cyclohexylquinazolin-4-one (PubChem CID 126337560) has the molecular formula C28H25Br2N5O5 and a molecular weight of 671.35 g/mol. Its IUPAC name is 6-bromo-3-[[3-bromo-5-ethoxy-4-[(5-nitro-2-pyridinyl)oxy]phenyl]methylideneamino]-2-cyclohexylquinazolin-4-one.

Molecular Properties

Compound Name6-bromo-3-[[3-bromo-5-ethoxy-4-[(5-nitro-2-pyridinyl)oxy]phenyl]methylideneamino]-2-cyclohexylquinazolin-4-one
PubChem CID126337560
Molecular FormulaC28H25Br2N5O5
Molecular Weight671.35 g/mol
Exact Mass669.02
IUPAC Name6-bromo-3-[[3-bromo-5-ethoxy-4-[(5-nitro-2-pyridinyl)oxy]phenyl]methylideneamino]-2-cyclohexylquinazolin-4-one
SMILESCCOc1cc(C=Nn2c(C3CCCCC3)nc3ccc(Br)cc3c2=O)cc(Br)c1Oc1ccc([N+](=O)[O-])cn1
InChIInChI=1S/C28H25Br2N5O5/c1-2-39-24-13-17(12-22(30)26(24)40-25-11-9-20(16-31-25)35(37)38)15-32-34-27(18-6-4-3-5-7-18)33-23-10-8-19(29)14-21(23)28(34)36/h8-16,18H,2-7H2,1H3
InChIKeyDAOMOOCCUQVNMI-UHFFFAOYSA-N
XLogP7.35
TPSA121.74 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500671.35
LogP ≤ 57.35
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-3-[[5-bromo-2-[(5-nitro-2-pyridinyl)oxy]phenyl]methylideneamino]-2-cyclohexylquinazolin-4-one
CID 126312549
6-bromo-3-[(3-bromo-4,5-diethoxyphenyl)methylideneamino]-2-cyclohexylquinazolin-4-one
CID 126318249
2-cyclohexyl-3-[[2,3-dibromo-5-ethoxy-4-[(5-nitro-2-pyridinyl)oxy]phenyl]methylideneamino]quinazolin-4-one
CID 126310182
6-bromo-2-cyclohexyl-3-[[2,3-dibromo-5-methoxy-4-[(5-nitro-2-pyridinyl)oxy]phenyl]methylideneamino]quinazolin-4-one
CID 126326326
2-cyclohexyl-3-[[3-ethoxy-4-[(5-nitro-2-pyridinyl)oxy]-5-prop-2-enylphenyl]methylideneamino]quinazolin-4-one
CID 126302015
6-bromo-2-cyclohexyl-3-[(3,5-dibromo-4-ethoxyphenyl)methylideneamino]quinazolin-4-one
CID 126318008
[2-bromo-4-[(6-bromo-2-cyclohexyl-4-oxoquinazolin-3-yl)iminomethyl]-6-ethoxyphenyl] acetate
CID 126315769
3-[[3-bromo-5-chloro-4-[(5-nitro-2-pyridinyl)oxy]phenyl]methylideneamino]-2-cyclohexylquinazolin-4-one
CID 126301359
[4-[(6-bromo-2-cyclohexyl-4-oxoquinazolin-3-yl)iminomethyl]-2-ethoxy-6-nitrophenyl] acetate
CID 126330257
6-bromo-3-[[3-bromo-5-ethoxy-4-[(4-fluorophenyl)methoxy]phenyl]methylideneamino]-2-cyclohexylquinazolin-4-one
CID 126318104
6-bromo-2-cyclohexyl-3-[(4-ethoxy-3,5-dimethoxyphenyl)methylideneamino]quinazolin-4-one
CID 126323014
ethyl (2R)-2-[2-bromo-4-[(6-bromo-2-cyclohexyl-4-oxoquinazolin-3-yl)iminomethyl]-6-ethoxyphenoxy]propanoate
CID 126317317

Frequently Asked Questions

What is the IUPAC name of 6-bromo-3-[[3-bromo-5-ethoxy-4-[(5-nitro-2-pyridinyl)oxy]phenyl]methylideneamino]-2-cyclohexylquinazolin-4-one?
The IUPAC name of 6-bromo-3-[[3-bromo-5-ethoxy-4-[(5-nitro-2-pyridinyl)oxy]phenyl]methylideneamino]-2-cyclohexylquinazolin-4-one (CID 126337560) is 6-bromo-3-[[3-bromo-5-ethoxy-4-[(5-nitro-2-pyridinyl)oxy]phenyl]methylideneamino]-2-cyclohexylquinazolin-4-one.
What is the SMILES notation for 6-bromo-3-[[3-bromo-5-ethoxy-4-[(5-nitro-2-pyridinyl)oxy]phenyl]methylideneamino]-2-cyclohexylquinazolin-4-one?
The canonical SMILES for 6-bromo-3-[[3-bromo-5-ethoxy-4-[(5-nitro-2-pyridinyl)oxy]phenyl]methylideneamino]-2-cyclohexylquinazolin-4-one is CCOc1cc(C=Nn2c(C3CCCCC3)nc3ccc(Br)cc3c2=O)cc(Br)c1Oc1ccc([N+](=O)[O-])cn1.
What is the InChIKey of 6-bromo-3-[[3-bromo-5-ethoxy-4-[(5-nitro-2-pyridinyl)oxy]phenyl]methylideneamino]-2-cyclohexylquinazolin-4-one?
The InChIKey is DAOMOOCCUQVNMI-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H25Br2N5O5/c1-2-39-24-13-17(12-22(30)26(24)40-25-11-9-20(16-31-25)35(37)38)15-32-34-27(18-6-4-3-5-7-18)33-23-10-8-19(29)14-21(23)28(34)36/h8-16,18H,2-7H2,1H3.
What are the key properties of 6-bromo-3-[[3-bromo-5-ethoxy-4-[(5-nitro-2-pyridinyl)oxy]phenyl]methylideneamino]-2-cyclohexylquinazolin-4-one?
6-bromo-3-[[3-bromo-5-ethoxy-4-[(5-nitro-2-pyridinyl)oxy]phenyl]methylideneamino]-2-cyclohexylquinazolin-4-one has a molecular weight of 671.35 g/mol, XLogP of 7.35, 8 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 6-bromo-3-[[3-bromo-5-ethoxy-4-[(5-nitro-2-pyridinyl)oxy]phenyl]methylideneamino]-2-cyclohexylquinazolin-4-one is sourced from PubChem (CID 126337560), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).