6-bromo-2-tert-butyl-3-[[3-chloro-4-(2,2-dimethylpropoxy)-5-ethoxyphenyl]methylideneamino]quinazolin-4-one

C26H31BrClN3O3 — CID 126300632

IUPAC6-bromo-2-tert-butyl-3-[[3-chloro-4-(2,2-dimethylpropoxy)-5-ethoxyphenyl]methylideneamino]quinazolin-4-one
SMILESCCOc1cc(C=Nn2c(C(C)(C)C)nc3ccc(Br)cc3c2=O)cc(Cl)c1OCC(C)(C)C
InChIInChI=1S/C26H31BrClN3O3/c1-8-33-21-12-16(11-19(28)22(21)34-15-25(2,3)4)14-29-31-23(32)18-13-17(27)9-10-20(18)30-24(31)26(5,6)7/h9-14H,8,15H2,1-7H3
InChIKeyMIGZZYDGOSSJPK-UHFFFAOYSA-N
MW548.91 g/mol
LogP6.82
Rot. Bonds6

About 6-bromo-2-tert-butyl-3-[[3-chloro-4-(2,2-dimethylpropoxy)-5-ethoxyphenyl]methylideneamino]quinazolin-4-one

6-bromo-2-tert-butyl-3-[[3-chloro-4-(2,2-dimethylpropoxy)-5-ethoxyphenyl]methylideneamino]quinazolin-4-one (PubChem CID 126300632) has the molecular formula C26H31BrClN3O3 and a molecular weight of 548.91 g/mol. Its IUPAC name is 6-bromo-2-tert-butyl-3-[[3-chloro-4-(2,2-dimethylpropoxy)-5-ethoxyphenyl]methylideneamino]quinazolin-4-one.

Molecular Properties

Compound Name6-bromo-2-tert-butyl-3-[[3-chloro-4-(2,2-dimethylpropoxy)-5-ethoxyphenyl]methylideneamino]quinazolin-4-one
PubChem CID126300632
Molecular FormulaC26H31BrClN3O3
Molecular Weight548.91 g/mol
Exact Mass547.12
IUPAC Name6-bromo-2-tert-butyl-3-[[3-chloro-4-(2,2-dimethylpropoxy)-5-ethoxyphenyl]methylideneamino]quinazolin-4-one
SMILESCCOc1cc(C=Nn2c(C(C)(C)C)nc3ccc(Br)cc3c2=O)cc(Cl)c1OCC(C)(C)C
InChIInChI=1S/C26H31BrClN3O3/c1-8-33-21-12-16(11-19(28)22(21)34-15-25(2,3)4)14-29-31-23(32)18-13-17(27)9-10-20(18)30-24(31)26(5,6)7/h9-14H,8,15H2,1-7H3
InChIKeyMIGZZYDGOSSJPK-UHFFFAOYSA-N
XLogP6.82
TPSA65.71 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500548.91
LogP ≤ 56.82
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-2-tert-butyl-3-[(3-chloro-4,5-diethoxyphenyl)methylideneamino]quinazolin-4-one
CID 126303880
6-bromo-2-tert-butyl-3-[[3-chloro-5-ethoxy-4-[(4-fluorophenyl)methoxy]phenyl]methylideneamino]quinazolin-4-one
CID 126298794
6-bromo-3-[(3-bromo-5-chloro-4-ethoxyphenyl)methylideneamino]-2-tert-butylquinazolin-4-one
CID 126286303
6-bromo-2-[(2S)-butan-2-yl]-3-[[3-chloro-4-(2,2-dimethylpropoxy)-5-ethoxyphenyl]methylideneamino]quinazolin-4-one
CID 126328526
6-bromo-3-[(3-bromo-4,5-diethoxyphenyl)methylideneamino]-2-tert-butylquinazolin-4-one
CID 126313468
6-bromo-2-tert-butyl-3-[[3-chloro-5-ethoxy-4-[(2-fluorophenyl)methoxy]phenyl]methylideneamino]quinazolin-4-one
CID 126313433
6-bromo-3-[(3-bromo-5-ethoxy-4-methoxyphenyl)methylideneamino]-2-tert-butylquinazolin-4-one
CID 126302214
2-[2-bromo-4-[(6-bromo-2-tert-butyl-4-oxoquinazolin-3-yl)iminomethyl]-6-ethoxyphenoxy]acetonitrile
CID 126291753
3-[[4-(1,3-benzodioxol-5-ylmethoxy)-3-chloro-5-ethoxyphenyl]methylideneamino]-6-bromo-2-tert-butylquinazolin-4-one
CID 126293070
2-[4-[(6-bromo-2-tert-butyl-4-oxoquinazolin-3-yl)iminomethyl]-2-chloro-6-ethoxyphenoxy]-N-(2-fluorophenyl)acetamide
CID 126286268
6-bromo-3-[(3-bromo-5-ethoxy-4-prop-2-enoxyphenyl)methylideneamino]-2-tert-butylquinazolin-4-one
CID 126304111
6-bromo-2-tert-butyl-3-[[4-[(4-chlorophenyl)methoxy]-3-ethoxy-5-iodophenyl]methylideneamino]quinazolin-4-one
CID 126311950

Frequently Asked Questions

What is the IUPAC name of 6-bromo-2-tert-butyl-3-[[3-chloro-4-(2,2-dimethylpropoxy)-5-ethoxyphenyl]methylideneamino]quinazolin-4-one?
The IUPAC name of 6-bromo-2-tert-butyl-3-[[3-chloro-4-(2,2-dimethylpropoxy)-5-ethoxyphenyl]methylideneamino]quinazolin-4-one (CID 126300632) is 6-bromo-2-tert-butyl-3-[[3-chloro-4-(2,2-dimethylpropoxy)-5-ethoxyphenyl]methylideneamino]quinazolin-4-one.
What is the SMILES notation for 6-bromo-2-tert-butyl-3-[[3-chloro-4-(2,2-dimethylpropoxy)-5-ethoxyphenyl]methylideneamino]quinazolin-4-one?
The canonical SMILES for 6-bromo-2-tert-butyl-3-[[3-chloro-4-(2,2-dimethylpropoxy)-5-ethoxyphenyl]methylideneamino]quinazolin-4-one is CCOc1cc(C=Nn2c(C(C)(C)C)nc3ccc(Br)cc3c2=O)cc(Cl)c1OCC(C)(C)C.
What is the InChIKey of 6-bromo-2-tert-butyl-3-[[3-chloro-4-(2,2-dimethylpropoxy)-5-ethoxyphenyl]methylideneamino]quinazolin-4-one?
The InChIKey is MIGZZYDGOSSJPK-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H31BrClN3O3/c1-8-33-21-12-16(11-19(28)22(21)34-15-25(2,3)4)14-29-31-23(32)18-13-17(27)9-10-20(18)30-24(31)26(5,6)7/h9-14H,8,15H2,1-7H3.
What are the key properties of 6-bromo-2-tert-butyl-3-[[3-chloro-4-(2,2-dimethylpropoxy)-5-ethoxyphenyl]methylideneamino]quinazolin-4-one?
6-bromo-2-tert-butyl-3-[[3-chloro-4-(2,2-dimethylpropoxy)-5-ethoxyphenyl]methylideneamino]quinazolin-4-one has a molecular weight of 548.91 g/mol, XLogP of 6.82, 6 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-[[3-chloro-4-(2,2-dimethylpropoxy)-5-ethoxyphenyl]methylideneamino]quinazolin-4-one is sourced from PubChem (CID 126300632), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).