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

C26H21Br2N5O4 — CID 126312549

IUPAC6-bromo-3-[[5-bromo-2-[(5-nitro-2-pyridinyl)oxy]phenyl]methylideneamino]-2-cyclohexylquinazolin-4-one
SMILESO=c1c2cc(Br)ccc2nc(C2CCCCC2)n1N=Cc1cc(Br)ccc1Oc1ccc([N+](=O)[O-])cn1
InChIInChI=1S/C26H21Br2N5O4/c27-18-7-10-23(37-24-11-8-20(15-29-24)33(35)36)17(12-18)14-30-32-25(16-4-2-1-3-5-16)31-22-9-6-19(28)13-21(22)26(32)34/h6-16H,1-5H2
InChIKeyZSKMWBYEDPYBIV-UHFFFAOYSA-N
MW627.29 g/mol
LogP6.95
Rot. Bonds6

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

6-bromo-3-[[5-bromo-2-[(5-nitro-2-pyridinyl)oxy]phenyl]methylideneamino]-2-cyclohexylquinazolin-4-one (PubChem CID 126312549) has the molecular formula C26H21Br2N5O4 and a molecular weight of 627.29 g/mol. Its IUPAC name is 6-bromo-3-[[5-bromo-2-[(5-nitro-2-pyridinyl)oxy]phenyl]methylideneamino]-2-cyclohexylquinazolin-4-one.

Molecular Properties

Compound Name6-bromo-3-[[5-bromo-2-[(5-nitro-2-pyridinyl)oxy]phenyl]methylideneamino]-2-cyclohexylquinazolin-4-one
PubChem CID126312549
Molecular FormulaC26H21Br2N5O4
Molecular Weight627.29 g/mol
Exact Mass625.00
IUPAC Name6-bromo-3-[[5-bromo-2-[(5-nitro-2-pyridinyl)oxy]phenyl]methylideneamino]-2-cyclohexylquinazolin-4-one
SMILESO=c1c2cc(Br)ccc2nc(C2CCCCC2)n1N=Cc1cc(Br)ccc1Oc1ccc([N+](=O)[O-])cn1
InChIInChI=1S/C26H21Br2N5O4/c27-18-7-10-23(37-24-11-8-20(15-29-24)33(35)36)17(12-18)14-30-32-25(16-4-2-1-3-5-16)31-22-9-6-19(28)13-21(22)26(32)34/h6-16H,1-5H2
InChIKeyZSKMWBYEDPYBIV-UHFFFAOYSA-N
XLogP6.95
TPSA112.51 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500627.29
LogP ≤ 56.95
H-Bond Donors ≤ 50
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-cyclohexyl-3-[[2,3-dibromo-5-methoxy-4-[(5-nitro-2-pyridinyl)oxy]phenyl]methylideneamino]quinazolin-4-one
CID 126326326
6-bromo-3-[[3-bromo-5-ethoxy-4-[(5-nitro-2-pyridinyl)oxy]phenyl]methylideneamino]-2-cyclohexylquinazolin-4-one
CID 126337560
6-bromo-3-[[5-bromo-2-[(5-nitro-2-pyridinyl)oxy]phenyl]methylideneamino]-2-methylquinazolin-4-one
CID 126304933
4-[[2-[(6-bromo-2-cyclohexyl-4-oxoquinazolin-3-yl)iminomethyl]-4-nitrophenoxy]methyl]benzoic acid
CID 126308263
2-cyclohexyl-3-[[2,3-dibromo-5-ethoxy-4-[(5-nitro-2-pyridinyl)oxy]phenyl]methylideneamino]quinazolin-4-one
CID 126310182
3-[[5-chloro-3-methoxy-2-[(5-nitro-2-pyridinyl)oxy]phenyl]methylideneamino]-2-cyclohexylquinazolin-4-one
CID 126314673
3-[[3-bromo-5-chloro-4-[(5-nitro-2-pyridinyl)oxy]phenyl]methylideneamino]-2-cyclohexylquinazolin-4-one
CID 126301359
6-bromo-2-butyl-3-[[5-nitro-2-[(5-nitro-2-pyridinyl)oxy]phenyl]methylideneamino]quinazolin-4-one
CID 126325286
methyl 2-[4-bromo-2-[(6-bromo-2-cyclohexyl-4-oxoquinazolin-3-yl)iminomethyl]phenoxy]acetate
CID 126319546
6-bromo-3-[(5-bromo-3-nitro-2-prop-2-enoxyphenyl)methylideneamino]-2-cyclohexylquinazolin-4-one
CID 126338822
6-bromo-2-[(2R)-butan-2-yl]-3-[[5-chloro-2-[(5-nitro-2-pyridinyl)oxy]phenyl]methylideneamino]quinazolin-4-one
CID 126326670
6-bromo-3-[[3-chloro-4-[(3-nitrophenyl)methoxy]phenyl]methylideneamino]-2-cyclohexylquinazolin-4-one
CID 126337021

Frequently Asked Questions

What is the IUPAC name of 6-bromo-3-[[5-bromo-2-[(5-nitro-2-pyridinyl)oxy]phenyl]methylideneamino]-2-cyclohexylquinazolin-4-one?
The IUPAC name of 6-bromo-3-[[5-bromo-2-[(5-nitro-2-pyridinyl)oxy]phenyl]methylideneamino]-2-cyclohexylquinazolin-4-one (CID 126312549) is 6-bromo-3-[[5-bromo-2-[(5-nitro-2-pyridinyl)oxy]phenyl]methylideneamino]-2-cyclohexylquinazolin-4-one.
What is the SMILES notation for 6-bromo-3-[[5-bromo-2-[(5-nitro-2-pyridinyl)oxy]phenyl]methylideneamino]-2-cyclohexylquinazolin-4-one?
The canonical SMILES for 6-bromo-3-[[5-bromo-2-[(5-nitro-2-pyridinyl)oxy]phenyl]methylideneamino]-2-cyclohexylquinazolin-4-one is O=c1c2cc(Br)ccc2nc(C2CCCCC2)n1N=Cc1cc(Br)ccc1Oc1ccc([N+](=O)[O-])cn1.
What is the InChIKey of 6-bromo-3-[[5-bromo-2-[(5-nitro-2-pyridinyl)oxy]phenyl]methylideneamino]-2-cyclohexylquinazolin-4-one?
The InChIKey is ZSKMWBYEDPYBIV-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H21Br2N5O4/c27-18-7-10-23(37-24-11-8-20(15-29-24)33(35)36)17(12-18)14-30-32-25(16-4-2-1-3-5-16)31-22-9-6-19(28)13-21(22)26(32)34/h6-16H,1-5H2.
What are the key properties of 6-bromo-3-[[5-bromo-2-[(5-nitro-2-pyridinyl)oxy]phenyl]methylideneamino]-2-cyclohexylquinazolin-4-one?
6-bromo-3-[[5-bromo-2-[(5-nitro-2-pyridinyl)oxy]phenyl]methylideneamino]-2-cyclohexylquinazolin-4-one has a molecular weight of 627.29 g/mol, XLogP of 6.95, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 6-bromo-3-[[5-bromo-2-[(5-nitro-2-pyridinyl)oxy]phenyl]methylideneamino]-2-cyclohexylquinazolin-4-one is sourced from PubChem (CID 126312549), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).