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

C26H23BrClN3O3 — CID 126299429

IUPAC6-bromo-3-[[5-chloro-3-methoxy-2-[(3-methylphenyl)methoxy]phenyl]methylideneamino]-2-ethylquinazolin-4-one
SMILESCCc1nc2ccc(Br)cc2c(=O)n1N=Cc1cc(Cl)cc(OC)c1OCc1cccc(C)c1
InChIInChI=1S/C26H23BrClN3O3/c1-4-24-30-22-9-8-19(27)12-21(22)26(32)31(24)29-14-18-11-20(28)13-23(33-3)25(18)34-15-17-7-5-6-16(2)10-17/h5-14H,4,15H2,1-3H3
InChIKeyXRRPGBNPQMSVPW-UHFFFAOYSA-N
MW540.85 g/mol
LogP6.15
Rot. Bonds7

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

6-bromo-3-[[5-chloro-3-methoxy-2-[(3-methylphenyl)methoxy]phenyl]methylideneamino]-2-ethylquinazolin-4-one (PubChem CID 126299429) has the molecular formula C26H23BrClN3O3 and a molecular weight of 540.85 g/mol. Its IUPAC name is 6-bromo-3-[[5-chloro-3-methoxy-2-[(3-methylphenyl)methoxy]phenyl]methylideneamino]-2-ethylquinazolin-4-one.

Molecular Properties

Compound Name6-bromo-3-[[5-chloro-3-methoxy-2-[(3-methylphenyl)methoxy]phenyl]methylideneamino]-2-ethylquinazolin-4-one
PubChem CID126299429
Molecular FormulaC26H23BrClN3O3
Molecular Weight540.85 g/mol
Exact Mass539.06
IUPAC Name6-bromo-3-[[5-chloro-3-methoxy-2-[(3-methylphenyl)methoxy]phenyl]methylideneamino]-2-ethylquinazolin-4-one
SMILESCCc1nc2ccc(Br)cc2c(=O)n1N=Cc1cc(Cl)cc(OC)c1OCc1cccc(C)c1
InChIInChI=1S/C26H23BrClN3O3/c1-4-24-30-22-9-8-19(27)12-21(22)26(32)31(24)29-14-18-11-20(28)13-23(33-3)25(18)34-15-17-7-5-6-16(2)10-17/h5-14H,4,15H2,1-3H3
InChIKeyXRRPGBNPQMSVPW-UHFFFAOYSA-N
XLogP6.15
TPSA65.71 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500540.85
LogP ≤ 56.15
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-[[5-bromo-2-[(4-bromophenyl)methoxy]-3-methoxyphenyl]methylideneamino]-2-ethylquinazolin-4-one
CID 126310595
6-bromo-2-butyl-3-[[5-chloro-2-[(4-chlorophenyl)methoxy]-3-methoxyphenyl]methylideneamino]quinazolin-4-one
CID 126323720
6-bromo-3-[[2-[(4-bromophenyl)methoxy]-5-chloro-3-methoxyphenyl]methylideneamino]-2-methylquinazolin-4-one
CID 126302106
6-bromo-3-[[5-chloro-2-[(3,4-dichlorophenyl)methoxy]-3-methoxyphenyl]methylideneamino]-2-methylquinazolin-4-one
CID 126286107
6-bromo-3-[[5-chloro-3-nitro-2-[(3-nitrophenyl)methoxy]phenyl]methylideneamino]-2-ethylquinazolin-4-one
CID 126303792
3-[[2-[(6-bromo-4-oxo-2-propan-2-ylquinazolin-3-yl)iminomethyl]-4-chloro-6-methoxyphenoxy]methyl]benzoic acid
CID 126297354
6-bromo-3-[[3,5-dimethoxy-4-[(4-methylphenyl)methoxy]phenyl]methylideneamino]-2-ethylquinazolin-4-one
CID 126313959
3-[[2-[[6-bromo-2-[(2R)-butan-2-yl]-4-oxoquinazolin-3-yl]iminomethyl]-4-chloro-6-methoxyphenoxy]methyl]benzoic acid
CID 126328509
6-bromo-2-[(2S)-butan-2-yl]-3-[[3-methoxy-2-[(3-methylphenyl)methoxy]phenyl]methylideneamino]quinazolin-4-one
CID 126315915
6-bromo-2-tert-butyl-3-[[5-chloro-3-methoxy-2-[(4-methylphenyl)methoxy]phenyl]methylideneamino]quinazolin-4-one
CID 126302619
6-bromo-3-[[3-bromo-4-[(3-fluorophenyl)methoxy]-5-methoxyphenyl]methylideneamino]-2-ethylquinazolin-4-one
CID 126299396
6-bromo-2-[(2S)-butan-2-yl]-3-[[5-chloro-3-methoxy-2-[(3-nitrophenyl)methoxy]phenyl]methylideneamino]quinazolin-4-one
CID 126326471

Frequently Asked Questions

What is the IUPAC name of 6-bromo-3-[[5-chloro-3-methoxy-2-[(3-methylphenyl)methoxy]phenyl]methylideneamino]-2-ethylquinazolin-4-one?
The IUPAC name of 6-bromo-3-[[5-chloro-3-methoxy-2-[(3-methylphenyl)methoxy]phenyl]methylideneamino]-2-ethylquinazolin-4-one (CID 126299429) is 6-bromo-3-[[5-chloro-3-methoxy-2-[(3-methylphenyl)methoxy]phenyl]methylideneamino]-2-ethylquinazolin-4-one.
What is the SMILES notation for 6-bromo-3-[[5-chloro-3-methoxy-2-[(3-methylphenyl)methoxy]phenyl]methylideneamino]-2-ethylquinazolin-4-one?
The canonical SMILES for 6-bromo-3-[[5-chloro-3-methoxy-2-[(3-methylphenyl)methoxy]phenyl]methylideneamino]-2-ethylquinazolin-4-one is CCc1nc2ccc(Br)cc2c(=O)n1N=Cc1cc(Cl)cc(OC)c1OCc1cccc(C)c1.
What is the InChIKey of 6-bromo-3-[[5-chloro-3-methoxy-2-[(3-methylphenyl)methoxy]phenyl]methylideneamino]-2-ethylquinazolin-4-one?
The InChIKey is XRRPGBNPQMSVPW-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H23BrClN3O3/c1-4-24-30-22-9-8-19(27)12-21(22)26(32)31(24)29-14-18-11-20(28)13-23(33-3)25(18)34-15-17-7-5-6-16(2)10-17/h5-14H,4,15H2,1-3H3.
What are the key properties of 6-bromo-3-[[5-chloro-3-methoxy-2-[(3-methylphenyl)methoxy]phenyl]methylideneamino]-2-ethylquinazolin-4-one?
6-bromo-3-[[5-chloro-3-methoxy-2-[(3-methylphenyl)methoxy]phenyl]methylideneamino]-2-ethylquinazolin-4-one has a molecular weight of 540.85 g/mol, XLogP of 6.15, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-bromo-3-[[5-chloro-3-methoxy-2-[(3-methylphenyl)methoxy]phenyl]methylideneamino]-2-ethylquinazolin-4-one is sourced from PubChem (CID 126299429), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).