6-bromo-2-tert-butyl-3-[(5-chloro-2-ethoxy-3-methoxyphenyl)methylideneamino]quinazolin-4-one

C22H23BrClN3O3 — CID 126293790

IUPAC6-bromo-2-tert-butyl-3-[(5-chloro-2-ethoxy-3-methoxyphenyl)methylideneamino]quinazolin-4-one
SMILESCCOc1c(C=Nn2c(C(C)(C)C)nc3ccc(Br)cc3c2=O)cc(Cl)cc1OC
InChIInChI=1S/C22H23BrClN3O3/c1-6-30-19-13(9-15(24)11-18(19)29-5)12-25-27-20(28)16-10-14(23)7-8-17(16)26-21(27)22(2,3)4/h7-12H,6H2,1-5H3
InChIKeyXLGWVOBVOANEHA-UHFFFAOYSA-N
MW492.80 g/mol
LogP5.40
Rot. Bonds5

About 6-bromo-2-tert-butyl-3-[(5-chloro-2-ethoxy-3-methoxyphenyl)methylideneamino]quinazolin-4-one

6-bromo-2-tert-butyl-3-[(5-chloro-2-ethoxy-3-methoxyphenyl)methylideneamino]quinazolin-4-one (PubChem CID 126293790) has the molecular formula C22H23BrClN3O3 and a molecular weight of 492.80 g/mol. Its IUPAC name is 6-bromo-2-tert-butyl-3-[(5-chloro-2-ethoxy-3-methoxyphenyl)methylideneamino]quinazolin-4-one.

Molecular Properties

Compound Name6-bromo-2-tert-butyl-3-[(5-chloro-2-ethoxy-3-methoxyphenyl)methylideneamino]quinazolin-4-one
PubChem CID126293790
Molecular FormulaC22H23BrClN3O3
Molecular Weight492.80 g/mol
Exact Mass491.06
IUPAC Name6-bromo-2-tert-butyl-3-[(5-chloro-2-ethoxy-3-methoxyphenyl)methylideneamino]quinazolin-4-one
SMILESCCOc1c(C=Nn2c(C(C)(C)C)nc3ccc(Br)cc3c2=O)cc(Cl)cc1OC
InChIInChI=1S/C22H23BrClN3O3/c1-6-30-19-13(9-15(24)11-18(19)29-5)12-25-27-20(28)16-10-14(23)7-8-17(16)26-21(27)22(2,3)4/h7-12H,6H2,1-5H3
InChIKeyXLGWVOBVOANEHA-UHFFFAOYSA-N
XLogP5.40
TPSA65.71 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500492.80
LogP ≤ 55.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

6-bromo-3-[[2-[(4-bromophenyl)methoxy]-5-chloro-3-methoxyphenyl]methylideneamino]-2-tert-butylquinazolin-4-one
CID 126295046
6-bromo-2-tert-butyl-3-[[5-chloro-3-methoxy-2-[(4-methylphenyl)methoxy]phenyl]methylideneamino]quinazolin-4-one
CID 126302619
6-bromo-2-tert-butyl-3-[(3-chloro-4,5-diethoxyphenyl)methylideneamino]quinazolin-4-one
CID 126303880
2-[2-[(6-bromo-2-tert-butyl-4-oxoquinazolin-3-yl)iminomethyl]-4-chloro-6-methoxyphenoxy]-N-(4-fluorophenyl)acetamide
CID 126288582
6-bromo-3-[(5-bromo-2-ethoxyphenyl)methylideneamino]-2-tert-butylquinazolin-4-one
CID 126305882
6-bromo-3-[(3-bromo-5-chloro-4-ethoxyphenyl)methylideneamino]-2-tert-butylquinazolin-4-one
CID 126286303
6-bromo-2-tert-butyl-3-[[2-[(4-chlorophenyl)methoxy]-3-methoxyphenyl]methylideneamino]quinazolin-4-one
CID 126298943
6-bromo-3-[[3-bromo-2-[(4-bromophenyl)methoxy]-5-chlorophenyl]methylideneamino]-2-tert-butylquinazolin-4-one
CID 126304505
6-bromo-3-[(3-bromo-5-ethoxy-4-methoxyphenyl)methylideneamino]-2-tert-butylquinazolin-4-one
CID 126302214
6-bromo-3-[(3-bromo-4,5-diethoxyphenyl)methylideneamino]-2-tert-butylquinazolin-4-one
CID 126313468
6-bromo-2-tert-butyl-3-[[2-(2,2-dimethylpropoxy)-3-methoxyphenyl]methylideneamino]quinazolin-4-one
CID 126310696
6-bromo-2-tert-butyl-3-[[3-chloro-4-(2,2-dimethylpropoxy)-5-ethoxyphenyl]methylideneamino]quinazolin-4-one
CID 126300632

Frequently Asked Questions

What is the IUPAC name of 6-bromo-2-tert-butyl-3-[(5-chloro-2-ethoxy-3-methoxyphenyl)methylideneamino]quinazolin-4-one?
The IUPAC name of 6-bromo-2-tert-butyl-3-[(5-chloro-2-ethoxy-3-methoxyphenyl)methylideneamino]quinazolin-4-one (CID 126293790) is 6-bromo-2-tert-butyl-3-[(5-chloro-2-ethoxy-3-methoxyphenyl)methylideneamino]quinazolin-4-one.
What is the SMILES notation for 6-bromo-2-tert-butyl-3-[(5-chloro-2-ethoxy-3-methoxyphenyl)methylideneamino]quinazolin-4-one?
The canonical SMILES for 6-bromo-2-tert-butyl-3-[(5-chloro-2-ethoxy-3-methoxyphenyl)methylideneamino]quinazolin-4-one is CCOc1c(C=Nn2c(C(C)(C)C)nc3ccc(Br)cc3c2=O)cc(Cl)cc1OC.
What is the InChIKey of 6-bromo-2-tert-butyl-3-[(5-chloro-2-ethoxy-3-methoxyphenyl)methylideneamino]quinazolin-4-one?
The InChIKey is XLGWVOBVOANEHA-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23BrClN3O3/c1-6-30-19-13(9-15(24)11-18(19)29-5)12-25-27-20(28)16-10-14(23)7-8-17(16)26-21(27)22(2,3)4/h7-12H,6H2,1-5H3.
What are the key properties of 6-bromo-2-tert-butyl-3-[(5-chloro-2-ethoxy-3-methoxyphenyl)methylideneamino]quinazolin-4-one?
6-bromo-2-tert-butyl-3-[(5-chloro-2-ethoxy-3-methoxyphenyl)methylideneamino]quinazolin-4-one has a molecular weight of 492.80 g/mol, XLogP of 5.40, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-bromo-2-tert-butyl-3-[(5-chloro-2-ethoxy-3-methoxyphenyl)methylideneamino]quinazolin-4-one is sourced from PubChem (CID 126293790), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).