6-bromo-2-cyclohexyl-3-[(3-ethoxy-4-prop-2-ynoxyphenyl)methylideneamino]quinazolin-4-one

C26H26BrN3O3 — CID 126327816

IUPAC6-bromo-2-cyclohexyl-3-[(3-ethoxy-4-prop-2-ynoxyphenyl)methylideneamino]quinazolin-4-one
SMILESC#CCOc1ccc(C=Nn2c(C3CCCCC3)nc3ccc(Br)cc3c2=O)cc1OCC
InChIInChI=1S/C26H26BrN3O3/c1-3-14-33-23-13-10-18(15-24(23)32-4-2)17-28-30-25(19-8-6-5-7-9-19)29-22-12-11-20(27)16-21(22)26(30)31/h1,10-13,15-17,19H,4-9,14H2,2H3
InChIKeyUNJIWUMXSAYJNK-UHFFFAOYSA-N
MW508.42 g/mol
LogP5.50
Rot. Bonds7

About 6-bromo-2-cyclohexyl-3-[(3-ethoxy-4-prop-2-ynoxyphenyl)methylideneamino]quinazolin-4-one

6-bromo-2-cyclohexyl-3-[(3-ethoxy-4-prop-2-ynoxyphenyl)methylideneamino]quinazolin-4-one (PubChem CID 126327816) has the molecular formula C26H26BrN3O3 and a molecular weight of 508.42 g/mol. Its IUPAC name is 6-bromo-2-cyclohexyl-3-[(3-ethoxy-4-prop-2-ynoxyphenyl)methylideneamino]quinazolin-4-one.

Molecular Properties

Compound Name6-bromo-2-cyclohexyl-3-[(3-ethoxy-4-prop-2-ynoxyphenyl)methylideneamino]quinazolin-4-one
PubChem CID126327816
Molecular FormulaC26H26BrN3O3
Molecular Weight508.42 g/mol
Exact Mass507.12
IUPAC Name6-bromo-2-cyclohexyl-3-[(3-ethoxy-4-prop-2-ynoxyphenyl)methylideneamino]quinazolin-4-one
SMILESC#CCOc1ccc(C=Nn2c(C3CCCCC3)nc3ccc(Br)cc3c2=O)cc1OCC
InChIInChI=1S/C26H26BrN3O3/c1-3-14-33-23-13-10-18(15-24(23)32-4-2)17-28-30-25(19-8-6-5-7-9-19)29-22-12-11-20(27)16-21(22)26(30)31/h1,10-13,15-17,19H,4-9,14H2,2H3
InChIKeyUNJIWUMXSAYJNK-UHFFFAOYSA-N
XLogP5.50
TPSA65.71 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500508.42
LogP ≤ 55.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

6-bromo-3-[(3-chloro-4-ethoxyphenyl)methylideneamino]-2-cyclohexylquinazolin-4-one
CID 126319429
6-bromo-2-cyclohexyl-3-[[3-ethoxy-4-[(4-methylphenyl)methoxy]phenyl]methylideneamino]quinazolin-4-one
CID 126341014
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
6-bromo-2-cyclohexyl-3-[(3,5-dibromo-4-ethoxyphenyl)methylideneamino]quinazolin-4-one
CID 126318008
2-[4-[(6-bromo-2-cyclohexyl-4-oxoquinazolin-3-yl)iminomethyl]-2-ethoxy-6-iodophenoxy]acetic acid
CID 126316074
[2-bromo-4-[(6-bromo-2-cyclohexyl-4-oxoquinazolin-3-yl)iminomethyl]-6-ethoxyphenyl] acetate
CID 126315769
6-bromo-2-cyclohexyl-3-[[4-[(2,4-dibromophenyl)methoxy]-3-methoxyphenyl]methylideneamino]quinazolin-4-one
CID 126321413
6-bromo-2-cyclohexyl-3-[(4-hydroxy-3-methoxyphenyl)methylideneamino]quinazolin-4-one
CID 137160436
6-bromo-3-[[4-[(4-bromophenyl)methoxy]-3-chloro-5-ethoxyphenyl]methylideneamino]-2-cyclohexylquinazolin-4-one
CID 126324089
methyl 2-[4-[(6-bromo-2-cyclohexyl-4-oxoquinazolin-3-yl)iminomethyl]-2-chloro-6-ethoxyphenoxy]acetate
CID 126321813
3-[(3-chloro-5-ethoxy-4-prop-2-ynoxyphenyl)methylideneamino]-2-cyclohexylquinazolin-4-one
CID 126287063

Frequently Asked Questions

What is the IUPAC name of 6-bromo-2-cyclohexyl-3-[(3-ethoxy-4-prop-2-ynoxyphenyl)methylideneamino]quinazolin-4-one?
The IUPAC name of 6-bromo-2-cyclohexyl-3-[(3-ethoxy-4-prop-2-ynoxyphenyl)methylideneamino]quinazolin-4-one (CID 126327816) is 6-bromo-2-cyclohexyl-3-[(3-ethoxy-4-prop-2-ynoxyphenyl)methylideneamino]quinazolin-4-one.
What is the SMILES notation for 6-bromo-2-cyclohexyl-3-[(3-ethoxy-4-prop-2-ynoxyphenyl)methylideneamino]quinazolin-4-one?
The canonical SMILES for 6-bromo-2-cyclohexyl-3-[(3-ethoxy-4-prop-2-ynoxyphenyl)methylideneamino]quinazolin-4-one is C#CCOc1ccc(C=Nn2c(C3CCCCC3)nc3ccc(Br)cc3c2=O)cc1OCC.
What is the InChIKey of 6-bromo-2-cyclohexyl-3-[(3-ethoxy-4-prop-2-ynoxyphenyl)methylideneamino]quinazolin-4-one?
The InChIKey is UNJIWUMXSAYJNK-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H26BrN3O3/c1-3-14-33-23-13-10-18(15-24(23)32-4-2)17-28-30-25(19-8-6-5-7-9-19)29-22-12-11-20(27)16-21(22)26(30)31/h1,10-13,15-17,19H,4-9,14H2,2H3.
What are the key properties of 6-bromo-2-cyclohexyl-3-[(3-ethoxy-4-prop-2-ynoxyphenyl)methylideneamino]quinazolin-4-one?
6-bromo-2-cyclohexyl-3-[(3-ethoxy-4-prop-2-ynoxyphenyl)methylideneamino]quinazolin-4-one has a molecular weight of 508.42 g/mol, XLogP of 5.50, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-bromo-2-cyclohexyl-3-[(3-ethoxy-4-prop-2-ynoxyphenyl)methylideneamino]quinazolin-4-one is sourced from PubChem (CID 126327816), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).