6-bromo-3-[[3-bromo-5-methoxy-4-(2-morpholin-4-yl-2-oxoethoxy)phenyl]methylideneamino]-2-methylquinazolin-4-one

C23H22Br2N4O5 — CID 126292844

IUPAC6-bromo-3-[[3-bromo-5-methoxy-4-(2-morpholin-4-yl-2-oxoethoxy)phenyl]methylideneamino]-2-methylquinazolin-4-one
SMILESCOc1cc(C=Nn2c(C)nc3ccc(Br)cc3c2=O)cc(Br)c1OCC(=O)N1CCOCC1
InChIInChI=1S/C23H22Br2N4O5/c1-14-27-19-4-3-16(24)11-17(19)23(31)29(14)26-12-15-9-18(25)22(20(10-15)32-2)34-13-21(30)28-5-7-33-8-6-28/h3-4,9-12H,5-8,13H2,1-2H3
InChIKeyZIKKEHJKLHGYQL-UHFFFAOYSA-N
MW594.26 g/mol
LogP3.36
Rot. Bonds6

About 6-bromo-3-[[3-bromo-5-methoxy-4-(2-morpholin-4-yl-2-oxoethoxy)phenyl]methylideneamino]-2-methylquinazolin-4-one

6-bromo-3-[[3-bromo-5-methoxy-4-(2-morpholin-4-yl-2-oxoethoxy)phenyl]methylideneamino]-2-methylquinazolin-4-one (PubChem CID 126292844) has the molecular formula C23H22Br2N4O5 and a molecular weight of 594.26 g/mol. Its IUPAC name is 6-bromo-3-[[3-bromo-5-methoxy-4-(2-morpholin-4-yl-2-oxoethoxy)phenyl]methylideneamino]-2-methylquinazolin-4-one.

Molecular Properties

Compound Name6-bromo-3-[[3-bromo-5-methoxy-4-(2-morpholin-4-yl-2-oxoethoxy)phenyl]methylideneamino]-2-methylquinazolin-4-one
PubChem CID126292844
Molecular FormulaC23H22Br2N4O5
Molecular Weight594.26 g/mol
Exact Mass592.00
IUPAC Name6-bromo-3-[[3-bromo-5-methoxy-4-(2-morpholin-4-yl-2-oxoethoxy)phenyl]methylideneamino]-2-methylquinazolin-4-one
SMILESCOc1cc(C=Nn2c(C)nc3ccc(Br)cc3c2=O)cc(Br)c1OCC(=O)N1CCOCC1
InChIInChI=1S/C23H22Br2N4O5/c1-14-27-19-4-3-16(24)11-17(19)23(31)29(14)26-12-15-9-18(25)22(20(10-15)32-2)34-13-21(30)28-5-7-33-8-6-28/h3-4,9-12H,5-8,13H2,1-2H3
InChIKeyZIKKEHJKLHGYQL-UHFFFAOYSA-N
XLogP3.36
TPSA95.25 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500594.26
LogP ≤ 53.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Related Compounds

6-bromo-3-[[3,5-diiodo-4-(2-morpholin-4-yl-2-oxoethoxy)phenyl]methylideneamino]-2-methylquinazolin-4-one
CID 126313252
6-bromo-3-[[3-bromo-5-ethoxy-4-(2-morpholin-4-yl-2-oxoethoxy)phenyl]methylideneamino]-2-tert-butylquinazolin-4-one
CID 126307055
6-bromo-3-[[3-bromo-4-(2,2-dimethylpropoxy)-5-methoxyphenyl]methylideneamino]-2-methylquinazolin-4-one
CID 126287380
2-[2-bromo-4-[(6-bromo-2-methyl-4-oxoquinazolin-3-yl)iminomethyl]-6-methoxyphenoxy]-N-(4-methylphenyl)acetamide
CID 126290430
6-bromo-2-methyl-3-[[4-(2-morpholin-4-yl-2-oxoethoxy)-3-nitrophenyl]methylideneamino]quinazolin-4-one
CID 126301393
(2S)-2-[2-bromo-4-[(6-bromo-2-methyl-4-oxoquinazolin-3-yl)iminomethyl]-6-methoxyphenoxy]propanoic acid
CID 126298881
6-bromo-2-[(2S)-butan-2-yl]-3-[[3-methoxy-4-(2-morpholin-4-yl-2-oxoethoxy)-5-prop-2-enylphenyl]methylideneamino]quinazolin-4-one
CID 126330509
6-bromo-3-[[3-bromo-4-[(3,4-dichlorophenyl)methoxy]-5-methoxyphenyl]methylideneamino]-2-methylquinazolin-4-one
CID 126300130
6-bromo-3-[[3-bromo-4-(2-morpholin-4-yl-2-oxoethoxy)phenyl]methylideneamino]-2-ethylquinazolin-4-one
CID 126297741
6-bromo-3-[[2-bromo-3-chloro-5-methoxy-4-(2-morpholin-4-yl-2-oxoethoxy)phenyl]methylideneamino]-2-propylquinazolin-4-one
CID 126342626
3-[[5-bromo-3-methoxy-2-(2-morpholin-4-yl-2-oxoethoxy)phenyl]methylideneamino]-2-phenylquinazolin-4-one
CID 126405608
ethyl 2-[2-bromo-4-[(6-bromo-4-oxo-2-propan-2-ylquinazolin-3-yl)iminomethyl]-6-methoxyphenoxy]acetate
CID 126287628

Frequently Asked Questions

What is the IUPAC name of 6-bromo-3-[[3-bromo-5-methoxy-4-(2-morpholin-4-yl-2-oxoethoxy)phenyl]methylideneamino]-2-methylquinazolin-4-one?
The IUPAC name of 6-bromo-3-[[3-bromo-5-methoxy-4-(2-morpholin-4-yl-2-oxoethoxy)phenyl]methylideneamino]-2-methylquinazolin-4-one (CID 126292844) is 6-bromo-3-[[3-bromo-5-methoxy-4-(2-morpholin-4-yl-2-oxoethoxy)phenyl]methylideneamino]-2-methylquinazolin-4-one.
What is the SMILES notation for 6-bromo-3-[[3-bromo-5-methoxy-4-(2-morpholin-4-yl-2-oxoethoxy)phenyl]methylideneamino]-2-methylquinazolin-4-one?
The canonical SMILES for 6-bromo-3-[[3-bromo-5-methoxy-4-(2-morpholin-4-yl-2-oxoethoxy)phenyl]methylideneamino]-2-methylquinazolin-4-one is COc1cc(C=Nn2c(C)nc3ccc(Br)cc3c2=O)cc(Br)c1OCC(=O)N1CCOCC1.
What is the InChIKey of 6-bromo-3-[[3-bromo-5-methoxy-4-(2-morpholin-4-yl-2-oxoethoxy)phenyl]methylideneamino]-2-methylquinazolin-4-one?
The InChIKey is ZIKKEHJKLHGYQL-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22Br2N4O5/c1-14-27-19-4-3-16(24)11-17(19)23(31)29(14)26-12-15-9-18(25)22(20(10-15)32-2)34-13-21(30)28-5-7-33-8-6-28/h3-4,9-12H,5-8,13H2,1-2H3.
What are the key properties of 6-bromo-3-[[3-bromo-5-methoxy-4-(2-morpholin-4-yl-2-oxoethoxy)phenyl]methylideneamino]-2-methylquinazolin-4-one?
6-bromo-3-[[3-bromo-5-methoxy-4-(2-morpholin-4-yl-2-oxoethoxy)phenyl]methylideneamino]-2-methylquinazolin-4-one has a molecular weight of 594.26 g/mol, XLogP of 3.36, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 6-bromo-3-[[3-bromo-5-methoxy-4-(2-morpholin-4-yl-2-oxoethoxy)phenyl]methylideneamino]-2-methylquinazolin-4-one is sourced from PubChem (CID 126292844), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).