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

C27H27BrN4O2 — CID 126280554

IUPAC6-bromo-3-[[4-(dimethylamino)-2-[(4-methylphenyl)methoxy]phenyl]methylideneamino]-2-ethylquinazolin-4-one
SMILESCCc1nc2ccc(Br)cc2c(=O)n1N=Cc1ccc(N(C)C)cc1OCc1ccc(C)cc1
InChIInChI=1S/C27H27BrN4O2/c1-5-26-30-24-13-11-21(28)14-23(24)27(33)32(26)29-16-20-10-12-22(31(3)4)15-25(20)34-17-19-8-6-18(2)7-9-19/h6-16H,5,17H2,1-4H3
InChIKeyCVLJREMWUROPFU-UHFFFAOYSA-N
MW519.44 g/mol
LogP5.56
Rot. Bonds7

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

6-bromo-3-[[4-(dimethylamino)-2-[(4-methylphenyl)methoxy]phenyl]methylideneamino]-2-ethylquinazolin-4-one (PubChem CID 126280554) has the molecular formula C27H27BrN4O2 and a molecular weight of 519.44 g/mol. Its IUPAC name is 6-bromo-3-[[4-(dimethylamino)-2-[(4-methylphenyl)methoxy]phenyl]methylideneamino]-2-ethylquinazolin-4-one.

Molecular Properties

Compound Name6-bromo-3-[[4-(dimethylamino)-2-[(4-methylphenyl)methoxy]phenyl]methylideneamino]-2-ethylquinazolin-4-one
PubChem CID126280554
Molecular FormulaC27H27BrN4O2
Molecular Weight519.44 g/mol
Exact Mass518.13
IUPAC Name6-bromo-3-[[4-(dimethylamino)-2-[(4-methylphenyl)methoxy]phenyl]methylideneamino]-2-ethylquinazolin-4-one
SMILESCCc1nc2ccc(Br)cc2c(=O)n1N=Cc1ccc(N(C)C)cc1OCc1ccc(C)cc1
InChIInChI=1S/C27H27BrN4O2/c1-5-26-30-24-13-11-21(28)14-23(24)27(33)32(26)29-16-20-10-12-22(31(3)4)15-25(20)34-17-19-8-6-18(2)7-9-19/h6-16H,5,17H2,1-4H3
InChIKeyCVLJREMWUROPFU-UHFFFAOYSA-N
XLogP5.56
TPSA59.72 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500519.44
LogP ≤ 55.56
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-chlorophenyl)methoxy]-4-(dimethylamino)phenyl]methylideneamino]-2-methylquinazolin-4-one
CID 126292128
6-bromo-3-[[3,5-dimethoxy-4-[(4-methylphenyl)methoxy]phenyl]methylideneamino]-2-ethylquinazolin-4-one
CID 126313959
6-bromo-2-[(2S)-butan-2-yl]-3-[[2-[(4-chlorophenyl)methoxy]-4-(dimethylamino)phenyl]methylideneamino]quinazolin-4-one
CID 126316259
ethyl (2S)-2-[2-[(6-bromo-2-ethyl-4-oxoquinazolin-3-yl)iminomethyl]-5-(dimethylamino)phenoxy]propanoate
CID 126300444
4-[[2-[[6-bromo-2-[(2S)-butan-2-yl]-4-oxoquinazolin-3-yl]iminomethyl]-5-(dimethylamino)phenoxy]methyl]benzoic acid
CID 126325052
2-[[2-[(6-bromo-4-oxo-2-propylquinazolin-3-yl)iminomethyl]-5-(dimethylamino)phenoxy]methyl]benzonitrile
CID 126317679
methyl (2R)-2-[2-[(6-bromo-2-ethyl-4-oxoquinazolin-3-yl)iminomethyl]-5-(dimethylamino)phenoxy]propanoate
CID 126290675
6-bromo-3-[[5-bromo-2-[(4-methylphenyl)methoxy]phenyl]methylideneamino]-2-methylquinazolin-4-one
CID 126286380
6-bromo-2-ethyl-3-[(2-phenylmethoxynaphthalen-1-yl)methylideneamino]quinazolin-4-one
CID 126292473
6-bromo-3-[[5-bromo-2-[(4-bromophenyl)methoxy]-3-methoxyphenyl]methylideneamino]-2-ethylquinazolin-4-one
CID 126310595
6-bromo-3-[[3-bromo-4-[(4-chlorophenyl)methoxy]phenyl]methylideneamino]-2-ethylquinazolin-4-one
CID 126307778
6-bromo-3-[[2-bromo-5-methoxy-4-[(4-methylphenyl)methoxy]phenyl]methylideneamino]-2-butylquinazolin-4-one
CID 126338153

Frequently Asked Questions

What is the IUPAC name of 6-bromo-3-[[4-(dimethylamino)-2-[(4-methylphenyl)methoxy]phenyl]methylideneamino]-2-ethylquinazolin-4-one?
The IUPAC name of 6-bromo-3-[[4-(dimethylamino)-2-[(4-methylphenyl)methoxy]phenyl]methylideneamino]-2-ethylquinazolin-4-one (CID 126280554) is 6-bromo-3-[[4-(dimethylamino)-2-[(4-methylphenyl)methoxy]phenyl]methylideneamino]-2-ethylquinazolin-4-one.
What is the SMILES notation for 6-bromo-3-[[4-(dimethylamino)-2-[(4-methylphenyl)methoxy]phenyl]methylideneamino]-2-ethylquinazolin-4-one?
The canonical SMILES for 6-bromo-3-[[4-(dimethylamino)-2-[(4-methylphenyl)methoxy]phenyl]methylideneamino]-2-ethylquinazolin-4-one is CCc1nc2ccc(Br)cc2c(=O)n1N=Cc1ccc(N(C)C)cc1OCc1ccc(C)cc1.
What is the InChIKey of 6-bromo-3-[[4-(dimethylamino)-2-[(4-methylphenyl)methoxy]phenyl]methylideneamino]-2-ethylquinazolin-4-one?
The InChIKey is CVLJREMWUROPFU-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H27BrN4O2/c1-5-26-30-24-13-11-21(28)14-23(24)27(33)32(26)29-16-20-10-12-22(31(3)4)15-25(20)34-17-19-8-6-18(2)7-9-19/h6-16H,5,17H2,1-4H3.
What are the key properties of 6-bromo-3-[[4-(dimethylamino)-2-[(4-methylphenyl)methoxy]phenyl]methylideneamino]-2-ethylquinazolin-4-one?
6-bromo-3-[[4-(dimethylamino)-2-[(4-methylphenyl)methoxy]phenyl]methylideneamino]-2-ethylquinazolin-4-one has a molecular weight of 519.44 g/mol, XLogP of 5.56, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-bromo-3-[[4-(dimethylamino)-2-[(4-methylphenyl)methoxy]phenyl]methylideneamino]-2-ethylquinazolin-4-one is sourced from PubChem (CID 126280554), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).