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

C26H21BrClN5O4 — CID 126301359

IUPAC3-[[3-bromo-5-chloro-4-[(5-nitro-2-pyridinyl)oxy]phenyl]methylideneamino]-2-cyclohexylquinazolin-4-one
SMILESO=c1c2ccccc2nc(C2CCCCC2)n1N=Cc1cc(Cl)c(Oc2ccc([N+](=O)[O-])cn2)c(Br)c1
InChIInChI=1S/C26H21BrClN5O4/c27-20-12-16(13-21(28)24(20)37-23-11-10-18(15-29-23)33(35)36)14-30-32-25(17-6-2-1-3-7-17)31-22-9-5-4-8-19(22)26(32)34/h4-5,8-15,17H,1-3,6-7H2
InChIKeyNQNAZBGHVHHXQE-UHFFFAOYSA-N
MW582.84 g/mol
LogP6.84
Rot. Bonds6

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

3-[[3-bromo-5-chloro-4-[(5-nitro-2-pyridinyl)oxy]phenyl]methylideneamino]-2-cyclohexylquinazolin-4-one (PubChem CID 126301359) has the molecular formula C26H21BrClN5O4 and a molecular weight of 582.84 g/mol. Its IUPAC name is 3-[[3-bromo-5-chloro-4-[(5-nitro-2-pyridinyl)oxy]phenyl]methylideneamino]-2-cyclohexylquinazolin-4-one.

Molecular Properties

Compound Name3-[[3-bromo-5-chloro-4-[(5-nitro-2-pyridinyl)oxy]phenyl]methylideneamino]-2-cyclohexylquinazolin-4-one
PubChem CID126301359
Molecular FormulaC26H21BrClN5O4
Molecular Weight582.84 g/mol
Exact Mass581.05
IUPAC Name3-[[3-bromo-5-chloro-4-[(5-nitro-2-pyridinyl)oxy]phenyl]methylideneamino]-2-cyclohexylquinazolin-4-one
SMILESO=c1c2ccccc2nc(C2CCCCC2)n1N=Cc1cc(Cl)c(Oc2ccc([N+](=O)[O-])cn2)c(Br)c1
InChIInChI=1S/C26H21BrClN5O4/c27-20-12-16(13-21(28)24(20)37-23-11-10-18(15-29-23)33(35)36)14-30-32-25(17-6-2-1-3-7-17)31-22-9-5-4-8-19(22)26(32)34/h4-5,8-15,17H,1-3,6-7H2
InChIKeyNQNAZBGHVHHXQE-UHFFFAOYSA-N
XLogP6.84
TPSA112.51 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500582.84
LogP ≤ 56.84
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

3-[[5-chloro-3-methoxy-2-[(5-nitro-2-pyridinyl)oxy]phenyl]methylideneamino]-2-cyclohexylquinazolin-4-one
CID 126314673
6-bromo-3-[[3-bromo-5-ethoxy-4-[(5-nitro-2-pyridinyl)oxy]phenyl]methylideneamino]-2-cyclohexylquinazolin-4-one
CID 126337560
2-cyclohexyl-3-[[3-ethoxy-4-[(5-nitro-2-pyridinyl)oxy]-5-prop-2-enylphenyl]methylideneamino]quinazolin-4-one
CID 126302015
2-cyclohexyl-3-[[2,3-dibromo-5-ethoxy-4-[(5-nitro-2-pyridinyl)oxy]phenyl]methylideneamino]quinazolin-4-one
CID 126310182
6-bromo-3-[[5-bromo-2-[(5-nitro-2-pyridinyl)oxy]phenyl]methylideneamino]-2-cyclohexylquinazolin-4-one
CID 126312549
[2-bromo-6-chloro-4-[(2-cyclohexyl-4-oxoquinazolin-3-yl)iminomethyl]phenyl] acetate
CID 126285471
2-[2,6-dibromo-4-[(2-cyclohexyl-4-oxoquinazolin-3-yl)iminomethyl]phenoxy]acetonitrile
CID 126302744
3-[[3-bromo-5-chloro-4-[(2-fluorophenyl)methoxy]phenyl]methylideneamino]-2-cyclohexylquinazolin-4-one
CID 126302100
3-[[3-bromo-5-chloro-4-(2-morpholin-4-yl-2-oxoethoxy)phenyl]methylideneamino]-2-cyclohexylquinazolin-4-one
CID 126311682
3-[[3-bromo-4-(naphthalen-1-ylmethoxy)-5-nitrophenyl]methylideneamino]-2-cyclohexylquinazolin-4-one
CID 126311235
2-[2,6-dichloro-4-[(2-cyclohexyl-4-oxoquinazolin-3-yl)iminomethyl]phenoxy]acetic acid
CID 126298167
6-bromo-2-cyclohexyl-3-[[2,3-dibromo-5-methoxy-4-[(5-nitro-2-pyridinyl)oxy]phenyl]methylideneamino]quinazolin-4-one
CID 126326326

Frequently Asked Questions

What is the IUPAC name of 3-[[3-bromo-5-chloro-4-[(5-nitro-2-pyridinyl)oxy]phenyl]methylideneamino]-2-cyclohexylquinazolin-4-one?
The IUPAC name of 3-[[3-bromo-5-chloro-4-[(5-nitro-2-pyridinyl)oxy]phenyl]methylideneamino]-2-cyclohexylquinazolin-4-one (CID 126301359) is 3-[[3-bromo-5-chloro-4-[(5-nitro-2-pyridinyl)oxy]phenyl]methylideneamino]-2-cyclohexylquinazolin-4-one.
What is the SMILES notation for 3-[[3-bromo-5-chloro-4-[(5-nitro-2-pyridinyl)oxy]phenyl]methylideneamino]-2-cyclohexylquinazolin-4-one?
The canonical SMILES for 3-[[3-bromo-5-chloro-4-[(5-nitro-2-pyridinyl)oxy]phenyl]methylideneamino]-2-cyclohexylquinazolin-4-one is O=c1c2ccccc2nc(C2CCCCC2)n1N=Cc1cc(Cl)c(Oc2ccc([N+](=O)[O-])cn2)c(Br)c1.
What is the InChIKey of 3-[[3-bromo-5-chloro-4-[(5-nitro-2-pyridinyl)oxy]phenyl]methylideneamino]-2-cyclohexylquinazolin-4-one?
The InChIKey is NQNAZBGHVHHXQE-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H21BrClN5O4/c27-20-12-16(13-21(28)24(20)37-23-11-10-18(15-29-23)33(35)36)14-30-32-25(17-6-2-1-3-7-17)31-22-9-5-4-8-19(22)26(32)34/h4-5,8-15,17H,1-3,6-7H2.
What are the key properties of 3-[[3-bromo-5-chloro-4-[(5-nitro-2-pyridinyl)oxy]phenyl]methylideneamino]-2-cyclohexylquinazolin-4-one?
3-[[3-bromo-5-chloro-4-[(5-nitro-2-pyridinyl)oxy]phenyl]methylideneamino]-2-cyclohexylquinazolin-4-one has a molecular weight of 582.84 g/mol, XLogP of 6.84, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[3-bromo-5-chloro-4-[(5-nitro-2-pyridinyl)oxy]phenyl]methylideneamino]-2-cyclohexylquinazolin-4-one is sourced from PubChem (CID 126301359), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).