6-bromo-3-[[2-[(4-chlorophenyl)methoxy]-4-(dimethylamino)phenyl]methylideneamino]-2-methylquinazolin-4-one

C25H22BrClN4O2 — CID 126292128

IUPAC6-bromo-3-[[2-[(4-chlorophenyl)methoxy]-4-(dimethylamino)phenyl]methylideneamino]-2-methylquinazolin-4-one
SMILESCc1nc2ccc(Br)cc2c(=O)n1N=Cc1ccc(N(C)C)cc1OCc1ccc(Cl)cc1
InChIInChI=1S/C25H22BrClN4O2/c1-16-29-23-11-7-19(26)12-22(23)25(32)31(16)28-14-18-6-10-21(30(2)3)13-24(18)33-15-17-4-8-20(27)9-5-17/h4-14H,15H2,1-3H3
InChIKeyYCSQZLRYKWXBME-UHFFFAOYSA-N
MW525.83 g/mol
LogP5.65
Rot. Bonds6

About 6-bromo-3-[[2-[(4-chlorophenyl)methoxy]-4-(dimethylamino)phenyl]methylideneamino]-2-methylquinazolin-4-one

6-bromo-3-[[2-[(4-chlorophenyl)methoxy]-4-(dimethylamino)phenyl]methylideneamino]-2-methylquinazolin-4-one (PubChem CID 126292128) has the molecular formula C25H22BrClN4O2 and a molecular weight of 525.83 g/mol. Its IUPAC name is 6-bromo-3-[[2-[(4-chlorophenyl)methoxy]-4-(dimethylamino)phenyl]methylideneamino]-2-methylquinazolin-4-one.

Molecular Properties

Compound Name6-bromo-3-[[2-[(4-chlorophenyl)methoxy]-4-(dimethylamino)phenyl]methylideneamino]-2-methylquinazolin-4-one
PubChem CID126292128
Molecular FormulaC25H22BrClN4O2
Molecular Weight525.83 g/mol
Exact Mass524.06
IUPAC Name6-bromo-3-[[2-[(4-chlorophenyl)methoxy]-4-(dimethylamino)phenyl]methylideneamino]-2-methylquinazolin-4-one
SMILESCc1nc2ccc(Br)cc2c(=O)n1N=Cc1ccc(N(C)C)cc1OCc1ccc(Cl)cc1
InChIInChI=1S/C25H22BrClN4O2/c1-16-29-23-11-7-19(26)12-22(23)25(32)31(16)28-14-18-6-10-21(30(2)3)13-24(18)33-15-17-4-8-20(27)9-5-17/h4-14H,15H2,1-3H3
InChIKeyYCSQZLRYKWXBME-UHFFFAOYSA-N
XLogP5.65
TPSA59.72 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500525.83
LogP ≤ 55.65
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-[(2S)-butan-2-yl]-3-[[2-[(4-chlorophenyl)methoxy]-4-(dimethylamino)phenyl]methylideneamino]quinazolin-4-one
CID 126316259
6-bromo-3-[[4-(dimethylamino)-2-[(4-methylphenyl)methoxy]phenyl]methylideneamino]-2-ethylquinazolin-4-one
CID 126280554
6-bromo-3-[[4-(dimethylamino)-2-methoxyphenyl]methylideneamino]-2-methylquinazolin-4-one
CID 126303339
6-bromo-3-[[2-[(4-chlorophenyl)methoxy]-3-methoxyphenyl]methylideneamino]-2-methylquinazolin-4-one
CID 126307638
ethyl 2-[2-[(6-bromo-2-methyl-4-oxoquinazolin-3-yl)iminomethyl]-5-(dimethylamino)phenoxy]acetate
CID 126296023
6-bromo-3-[[5-bromo-2-[(4-methylphenyl)methoxy]phenyl]methylideneamino]-2-methylquinazolin-4-one
CID 126286380
6-bromo-3-[[2-[(4-bromophenyl)methoxy]-5-chloro-3-methoxyphenyl]methylideneamino]-2-methylquinazolin-4-one
CID 126302106
4-[[2-[[6-bromo-2-[(2S)-butan-2-yl]-4-oxoquinazolin-3-yl]iminomethyl]-5-(dimethylamino)phenoxy]methyl]benzoic acid
CID 126325052
6-bromo-3-[(4-chlorophenyl)methylideneamino]-2-methylquinazolin-4-one
CID 74406616
6-bromo-3-[[5-bromo-2-[(2,4-dichlorophenyl)methoxy]phenyl]methylideneamino]-2-methylquinazolin-4-one
CID 126308669
6-bromo-2-tert-butyl-3-[[2-[(4-chlorophenyl)methoxy]phenyl]methylideneamino]quinazolin-4-one
CID 126309343
6-bromo-3-[[2-[(2,4-dichlorophenyl)methoxy]phenyl]methylideneamino]-2-methylquinazolin-4-one
CID 126288391

Frequently Asked Questions

What is the IUPAC name of 6-bromo-3-[[2-[(4-chlorophenyl)methoxy]-4-(dimethylamino)phenyl]methylideneamino]-2-methylquinazolin-4-one?
The IUPAC name of 6-bromo-3-[[2-[(4-chlorophenyl)methoxy]-4-(dimethylamino)phenyl]methylideneamino]-2-methylquinazolin-4-one (CID 126292128) is 6-bromo-3-[[2-[(4-chlorophenyl)methoxy]-4-(dimethylamino)phenyl]methylideneamino]-2-methylquinazolin-4-one.
What is the SMILES notation for 6-bromo-3-[[2-[(4-chlorophenyl)methoxy]-4-(dimethylamino)phenyl]methylideneamino]-2-methylquinazolin-4-one?
The canonical SMILES for 6-bromo-3-[[2-[(4-chlorophenyl)methoxy]-4-(dimethylamino)phenyl]methylideneamino]-2-methylquinazolin-4-one is Cc1nc2ccc(Br)cc2c(=O)n1N=Cc1ccc(N(C)C)cc1OCc1ccc(Cl)cc1.
What is the InChIKey of 6-bromo-3-[[2-[(4-chlorophenyl)methoxy]-4-(dimethylamino)phenyl]methylideneamino]-2-methylquinazolin-4-one?
The InChIKey is YCSQZLRYKWXBME-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H22BrClN4O2/c1-16-29-23-11-7-19(26)12-22(23)25(32)31(16)28-14-18-6-10-21(30(2)3)13-24(18)33-15-17-4-8-20(27)9-5-17/h4-14H,15H2,1-3H3.
What are the key properties of 6-bromo-3-[[2-[(4-chlorophenyl)methoxy]-4-(dimethylamino)phenyl]methylideneamino]-2-methylquinazolin-4-one?
6-bromo-3-[[2-[(4-chlorophenyl)methoxy]-4-(dimethylamino)phenyl]methylideneamino]-2-methylquinazolin-4-one has a molecular weight of 525.83 g/mol, XLogP of 5.65, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-bromo-3-[[2-[(4-chlorophenyl)methoxy]-4-(dimethylamino)phenyl]methylideneamino]-2-methylquinazolin-4-one is sourced from PubChem (CID 126292128), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).