6-bromo-2-cyclohexyl-3-[(3,5-dibromo-4-ethoxyphenyl)methylideneamino]quinazolin-4-one

C23H22Br3N3O2 — CID 126318008

IUPAC6-bromo-2-cyclohexyl-3-[(3,5-dibromo-4-ethoxyphenyl)methylideneamino]quinazolin-4-one
SMILESCCOc1c(Br)cc(C=Nn2c(C3CCCCC3)nc3ccc(Br)cc3c2=O)cc1Br
InChIInChI=1S/C23H22Br3N3O2/c1-2-31-21-18(25)10-14(11-19(21)26)13-27-29-22(15-6-4-3-5-7-15)28-20-9-8-16(24)12-17(20)23(29)30/h8-13,15H,2-7H2,1H3
InChIKeyBYYNREGLTHDUTP-UHFFFAOYSA-N
MW612.16 g/mol
LogP7.01
Rot. Bonds5

About 6-bromo-2-cyclohexyl-3-[(3,5-dibromo-4-ethoxyphenyl)methylideneamino]quinazolin-4-one

6-bromo-2-cyclohexyl-3-[(3,5-dibromo-4-ethoxyphenyl)methylideneamino]quinazolin-4-one (PubChem CID 126318008) has the molecular formula C23H22Br3N3O2 and a molecular weight of 612.16 g/mol. Its IUPAC name is 6-bromo-2-cyclohexyl-3-[(3,5-dibromo-4-ethoxyphenyl)methylideneamino]quinazolin-4-one.

Molecular Properties

Compound Name6-bromo-2-cyclohexyl-3-[(3,5-dibromo-4-ethoxyphenyl)methylideneamino]quinazolin-4-one
PubChem CID126318008
Molecular FormulaC23H22Br3N3O2
Molecular Weight612.16 g/mol
Exact Mass608.93
IUPAC Name6-bromo-2-cyclohexyl-3-[(3,5-dibromo-4-ethoxyphenyl)methylideneamino]quinazolin-4-one
SMILESCCOc1c(Br)cc(C=Nn2c(C3CCCCC3)nc3ccc(Br)cc3c2=O)cc1Br
InChIInChI=1S/C23H22Br3N3O2/c1-2-31-21-18(25)10-14(11-19(21)26)13-27-29-22(15-6-4-3-5-7-15)28-20-9-8-16(24)12-17(20)23(29)30/h8-13,15H,2-7H2,1H3
InChIKeyBYYNREGLTHDUTP-UHFFFAOYSA-N
XLogP7.01
TPSA56.48 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500612.16
LogP ≤ 57.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

Analyze 6-bromo-2-cyclohexyl-3-[(3,5-dibromo-4-ethoxyphenyl)methylideneamino]quinazolin-4-one with MolForge

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Related Compounds

6-bromo-3-[(3-bromo-4,5-diethoxyphenyl)methylideneamino]-2-cyclohexylquinazolin-4-one
CID 126318249
6-bromo-2-cyclohexyl-3-[(4-ethoxy-3,5-dimethoxyphenyl)methylideneamino]quinazolin-4-one
CID 126323014
2-[2,6-dibromo-4-[(6-bromo-2-cyclohexyl-4-oxoquinazolin-3-yl)iminomethyl]phenoxy]acetic acid
CID 126333799
[2-bromo-4-[(6-bromo-2-cyclohexyl-4-oxoquinazolin-3-yl)iminomethyl]-6-ethoxyphenyl] acetate
CID 126315769
6-bromo-3-[(3-chloro-4-ethoxyphenyl)methylideneamino]-2-cyclohexylquinazolin-4-one
CID 126319429
6-bromo-3-[[3-bromo-5-ethoxy-4-[(4-fluorophenyl)methoxy]phenyl]methylideneamino]-2-cyclohexylquinazolin-4-one
CID 126318104
6-bromo-2-cyclohexyl-3-[(3,5-dibromo-4-hydroxyphenyl)methylideneamino]quinazolin-4-one
CID 137160443
ethyl (2R)-2-[2-bromo-4-[(6-bromo-2-cyclohexyl-4-oxoquinazolin-3-yl)iminomethyl]-6-ethoxyphenoxy]propanoate
CID 126317317
6-bromo-3-[[3-bromo-5-ethoxy-4-[(2-fluorophenyl)methoxy]phenyl]methylideneamino]-2-cyclohexylquinazolin-4-one
CID 126315943
methyl 2-[2-bromo-4-[(6-bromo-2-cyclohexyl-4-oxoquinazolin-3-yl)iminomethyl]-6-chlorophenoxy]acetate
CID 126308594
6-bromo-3-[[3-bromo-4-[(4-bromophenyl)methoxy]-5-methoxyphenyl]methylideneamino]-2-cyclohexylquinazolin-4-one
CID 126316226
6-bromo-3-[[4-[(4-bromophenyl)methoxy]-3-chloro-5-ethoxyphenyl]methylideneamino]-2-cyclohexylquinazolin-4-one
CID 126324089

Frequently Asked Questions

What is the IUPAC name of 6-bromo-2-cyclohexyl-3-[(3,5-dibromo-4-ethoxyphenyl)methylideneamino]quinazolin-4-one?
The IUPAC name of 6-bromo-2-cyclohexyl-3-[(3,5-dibromo-4-ethoxyphenyl)methylideneamino]quinazolin-4-one (CID 126318008) is 6-bromo-2-cyclohexyl-3-[(3,5-dibromo-4-ethoxyphenyl)methylideneamino]quinazolin-4-one.
What is the SMILES notation for 6-bromo-2-cyclohexyl-3-[(3,5-dibromo-4-ethoxyphenyl)methylideneamino]quinazolin-4-one?
The canonical SMILES for 6-bromo-2-cyclohexyl-3-[(3,5-dibromo-4-ethoxyphenyl)methylideneamino]quinazolin-4-one is CCOc1c(Br)cc(C=Nn2c(C3CCCCC3)nc3ccc(Br)cc3c2=O)cc1Br.
What is the InChIKey of 6-bromo-2-cyclohexyl-3-[(3,5-dibromo-4-ethoxyphenyl)methylideneamino]quinazolin-4-one?
The InChIKey is BYYNREGLTHDUTP-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22Br3N3O2/c1-2-31-21-18(25)10-14(11-19(21)26)13-27-29-22(15-6-4-3-5-7-15)28-20-9-8-16(24)12-17(20)23(29)30/h8-13,15H,2-7H2,1H3.
What are the key properties of 6-bromo-2-cyclohexyl-3-[(3,5-dibromo-4-ethoxyphenyl)methylideneamino]quinazolin-4-one?
6-bromo-2-cyclohexyl-3-[(3,5-dibromo-4-ethoxyphenyl)methylideneamino]quinazolin-4-one has a molecular weight of 612.16 g/mol, XLogP of 7.01, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-bromo-2-cyclohexyl-3-[(3,5-dibromo-4-ethoxyphenyl)methylideneamino]quinazolin-4-one is sourced from PubChem (CID 126318008), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).