6-bromo-2-tert-butyl-3-[[5-chloro-3-methoxy-2-[(4-methylphenyl)methoxy]phenyl]methylideneamino]quinazolin-4-one

C28H27BrClN3O3 — CID 126302619

IUPAC6-bromo-2-tert-butyl-3-[[5-chloro-3-methoxy-2-[(4-methylphenyl)methoxy]phenyl]methylideneamino]quinazolin-4-one
SMILESCOc1cc(Cl)cc(C=Nn2c(C(C)(C)C)nc3ccc(Br)cc3c2=O)c1OCc1ccc(C)cc1
InChIInChI=1S/C28H27BrClN3O3/c1-17-6-8-18(9-7-17)16-36-25-19(12-21(30)14-24(25)35-5)15-31-33-26(34)22-13-20(29)10-11-23(22)32-27(33)28(2,3)4/h6-15H,16H2,1-5H3
InChIKeyIIXNACCBGLIEAP-UHFFFAOYSA-N
MW568.90 g/mol
LogP6.89
Rot. Bonds6

About 6-bromo-2-tert-butyl-3-[[5-chloro-3-methoxy-2-[(4-methylphenyl)methoxy]phenyl]methylideneamino]quinazolin-4-one

6-bromo-2-tert-butyl-3-[[5-chloro-3-methoxy-2-[(4-methylphenyl)methoxy]phenyl]methylideneamino]quinazolin-4-one (PubChem CID 126302619) has the molecular formula C28H27BrClN3O3 and a molecular weight of 568.90 g/mol. Its IUPAC name is 6-bromo-2-tert-butyl-3-[[5-chloro-3-methoxy-2-[(4-methylphenyl)methoxy]phenyl]methylideneamino]quinazolin-4-one.

Molecular Properties

Compound Name6-bromo-2-tert-butyl-3-[[5-chloro-3-methoxy-2-[(4-methylphenyl)methoxy]phenyl]methylideneamino]quinazolin-4-one
PubChem CID126302619
Molecular FormulaC28H27BrClN3O3
Molecular Weight568.90 g/mol
Exact Mass567.09
IUPAC Name6-bromo-2-tert-butyl-3-[[5-chloro-3-methoxy-2-[(4-methylphenyl)methoxy]phenyl]methylideneamino]quinazolin-4-one
SMILESCOc1cc(Cl)cc(C=Nn2c(C(C)(C)C)nc3ccc(Br)cc3c2=O)c1OCc1ccc(C)cc1
InChIInChI=1S/C28H27BrClN3O3/c1-17-6-8-18(9-7-17)16-36-25-19(12-21(30)14-24(25)35-5)15-31-33-26(34)22-13-20(29)10-11-23(22)32-27(33)28(2,3)4/h6-15H,16H2,1-5H3
InChIKeyIIXNACCBGLIEAP-UHFFFAOYSA-N
XLogP6.89
TPSA65.71 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500568.90
LogP ≤ 56.89
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-3-[[2-bromo-3-chloro-5-methoxy-4-[(4-methylphenyl)methoxy]phenyl]methylideneamino]-2-tert-butylquinazolin-4-one
CID 126308832
6-bromo-2-tert-butyl-3-[(5-chloro-2-ethoxy-3-methoxyphenyl)methylideneamino]quinazolin-4-one
CID 126293790
6-bromo-3-[[2-[(4-bromophenyl)methoxy]-5-chloro-3-methoxyphenyl]methylideneamino]-2-methylquinazolin-4-one
CID 126302106
6-bromo-3-[[3-bromo-2-[(4-bromophenyl)methoxy]-5-chlorophenyl]methylideneamino]-2-tert-butylquinazolin-4-one
CID 126304505
6-bromo-2-tert-butyl-3-[[2-[(4-chlorophenyl)methoxy]-3-methoxyphenyl]methylideneamino]quinazolin-4-one
CID 126298943
6-bromo-3-[[2-bromo-3-chloro-4-[(4-chlorophenyl)methoxy]-5-methoxyphenyl]methylideneamino]-2-tert-butylquinazolin-4-one
CID 126313823
6-bromo-3-[[2-bromo-5-methoxy-4-[(4-methylphenyl)methoxy]phenyl]methylideneamino]-2-tert-butylquinazolin-4-one
CID 126281619
6-bromo-3-[[4-[(4-bromophenyl)methoxy]-3,5-dimethoxyphenyl]methylideneamino]-2-tert-butylquinazolin-4-one
CID 126297642
6-bromo-3-[[5-chloro-3-methoxy-2-[(4-methylphenyl)methoxy]phenyl]methylideneamino]-2-cyclohexylquinazolin-4-one
CID 126331793
4-[[2-bromo-6-[(6-bromo-2-tert-butyl-4-oxoquinazolin-3-yl)iminomethyl]-4-chlorophenoxy]methyl]benzoic acid
CID 126291510
6-bromo-2-tert-butyl-3-[[3-methoxy-4-[(4-methylphenyl)methoxy]-5-nitrophenyl]methylideneamino]quinazolin-4-one
CID 126292987

Frequently Asked Questions

What is the IUPAC name of 6-bromo-2-tert-butyl-3-[[5-chloro-3-methoxy-2-[(4-methylphenyl)methoxy]phenyl]methylideneamino]quinazolin-4-one?
The IUPAC name of 6-bromo-2-tert-butyl-3-[[5-chloro-3-methoxy-2-[(4-methylphenyl)methoxy]phenyl]methylideneamino]quinazolin-4-one (CID 126302619) is 6-bromo-2-tert-butyl-3-[[5-chloro-3-methoxy-2-[(4-methylphenyl)methoxy]phenyl]methylideneamino]quinazolin-4-one.
What is the SMILES notation for 6-bromo-2-tert-butyl-3-[[5-chloro-3-methoxy-2-[(4-methylphenyl)methoxy]phenyl]methylideneamino]quinazolin-4-one?
The canonical SMILES for 6-bromo-2-tert-butyl-3-[[5-chloro-3-methoxy-2-[(4-methylphenyl)methoxy]phenyl]methylideneamino]quinazolin-4-one is COc1cc(Cl)cc(C=Nn2c(C(C)(C)C)nc3ccc(Br)cc3c2=O)c1OCc1ccc(C)cc1.
What is the InChIKey of 6-bromo-2-tert-butyl-3-[[5-chloro-3-methoxy-2-[(4-methylphenyl)methoxy]phenyl]methylideneamino]quinazolin-4-one?
The InChIKey is IIXNACCBGLIEAP-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H27BrClN3O3/c1-17-6-8-18(9-7-17)16-36-25-19(12-21(30)14-24(25)35-5)15-31-33-26(34)22-13-20(29)10-11-23(22)32-27(33)28(2,3)4/h6-15H,16H2,1-5H3.
What are the key properties of 6-bromo-2-tert-butyl-3-[[5-chloro-3-methoxy-2-[(4-methylphenyl)methoxy]phenyl]methylideneamino]quinazolin-4-one?
6-bromo-2-tert-butyl-3-[[5-chloro-3-methoxy-2-[(4-methylphenyl)methoxy]phenyl]methylideneamino]quinazolin-4-one has a molecular weight of 568.90 g/mol, XLogP of 6.89, 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-[[5-chloro-3-methoxy-2-[(4-methylphenyl)methoxy]phenyl]methylideneamino]quinazolin-4-one is sourced from PubChem (CID 126302619), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).