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

C28H25BrN4O5 — CID 126405608

IUPAC3-[[5-bromo-3-methoxy-2-(2-morpholin-4-yl-2-oxoethoxy)phenyl]methylideneamino]-2-phenylquinazolin-4-one
SMILESCOc1cc(Br)cc(C=Nn2c(-c3ccccc3)nc3ccccc3c2=O)c1OCC(=O)N1CCOCC1
InChIInChI=1S/C28H25BrN4O5/c1-36-24-16-21(29)15-20(26(24)38-18-25(34)32-11-13-37-14-12-32)17-30-33-27(19-7-3-2-4-8-19)31-23-10-6-5-9-22(23)28(33)35/h2-10,15-17H,11-14,18H2,1H3
InChIKeyBYOBNCHMQDNROI-UHFFFAOYSA-N
MW577.44 g/mol
LogP3.95
Rot. Bonds7

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

3-[[5-bromo-3-methoxy-2-(2-morpholin-4-yl-2-oxoethoxy)phenyl]methylideneamino]-2-phenylquinazolin-4-one (PubChem CID 126405608) has the molecular formula C28H25BrN4O5 and a molecular weight of 577.44 g/mol. Its IUPAC name is 3-[[5-bromo-3-methoxy-2-(2-morpholin-4-yl-2-oxoethoxy)phenyl]methylideneamino]-2-phenylquinazolin-4-one.

Molecular Properties

Compound Name3-[[5-bromo-3-methoxy-2-(2-morpholin-4-yl-2-oxoethoxy)phenyl]methylideneamino]-2-phenylquinazolin-4-one
PubChem CID126405608
Molecular FormulaC28H25BrN4O5
Molecular Weight577.44 g/mol
Exact Mass576.10
IUPAC Name3-[[5-bromo-3-methoxy-2-(2-morpholin-4-yl-2-oxoethoxy)phenyl]methylideneamino]-2-phenylquinazolin-4-one
SMILESCOc1cc(Br)cc(C=Nn2c(-c3ccccc3)nc3ccccc3c2=O)c1OCC(=O)N1CCOCC1
InChIInChI=1S/C28H25BrN4O5/c1-36-24-16-21(29)15-20(26(24)38-18-25(34)32-11-13-37-14-12-32)17-30-33-27(19-7-3-2-4-8-19)31-23-10-6-5-9-22(23)28(33)35/h2-10,15-17H,11-14,18H2,1H3
InChIKeyBYOBNCHMQDNROI-UHFFFAOYSA-N
XLogP3.95
TPSA95.25 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500577.44
LogP ≤ 53.95
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

3-[[2-bromo-3-chloro-5-ethoxy-4-(2-morpholin-4-yl-2-oxoethoxy)phenyl]methylideneamino]-2-phenylquinazolin-4-one
CID 126407388
3-[[4-bromo-2-methoxy-6-[(4-oxo-2-phenylquinazolin-3-yl)iminomethyl]phenoxy]methyl]benzoic acid
CID 126407322
2-[4-bromo-2-methoxy-6-[(4-oxo-2-phenylquinazolin-3-yl)iminomethyl]phenoxy]-N-(4-methylphenyl)acetamide
CID 126408734
3-[[3-ethoxy-4-(2-morpholin-4-yl-2-oxoethoxy)phenyl]methylideneamino]-2-phenylquinazolin-4-one
CID 126405385
3-[[2-bromo-5-methoxy-4-(2-morpholin-4-yl-2-oxoethoxy)phenyl]methylideneamino]-2-[3-(trifluoromethyl)phenyl]quinazolin-4-one
CID 126302220
3-[[2,3-dibromo-5-methoxy-4-(2-morpholin-4-yl-2-oxoethoxy)phenyl]methylideneamino]-2-(4-methoxy-1-benzofuran-2-yl)quinazolin-4-one
CID 126299431
3-[[5-chloro-3-methoxy-2-(2-morpholin-4-yl-2-oxoethoxy)phenyl]methylideneamino]-2-(4-methoxy-1-benzofuran-2-yl)quinazolin-4-one
CID 126296241
ethyl 2-[4-bromo-2-methoxy-6-[[4-oxo-2-[3-(trifluoromethyl)phenyl]quinazolin-3-yl]iminomethyl]phenoxy]acetate
CID 126299209
3-[[2-bromo-3-chloro-5-ethoxy-4-(2-morpholin-4-yl-2-oxoethoxy)phenyl]methylideneamino]-2-(4-methoxy-2-methyl-5-propan-2-ylphenyl)quinazolin-4-one
CID 126297461
6-bromo-3-[[3-bromo-5-methoxy-4-(2-morpholin-4-yl-2-oxoethoxy)phenyl]methylideneamino]-2-methylquinazolin-4-one
CID 126292844
3-[[5-bromo-2-[(3-fluorophenyl)methoxy]-3-methoxyphenyl]methylideneamino]-2-phenylquinazolin-4-one
CID 126406968
2-(5-bromo-1-benzofuran-2-yl)-3-[[3-chloro-5-methoxy-4-(2-morpholin-4-yl-2-oxoethoxy)phenyl]methylideneamino]quinazolin-4-one
CID 126299631

Frequently Asked Questions

What is the IUPAC name of 3-[[5-bromo-3-methoxy-2-(2-morpholin-4-yl-2-oxoethoxy)phenyl]methylideneamino]-2-phenylquinazolin-4-one?
The IUPAC name of 3-[[5-bromo-3-methoxy-2-(2-morpholin-4-yl-2-oxoethoxy)phenyl]methylideneamino]-2-phenylquinazolin-4-one (CID 126405608) is 3-[[5-bromo-3-methoxy-2-(2-morpholin-4-yl-2-oxoethoxy)phenyl]methylideneamino]-2-phenylquinazolin-4-one.
What is the SMILES notation for 3-[[5-bromo-3-methoxy-2-(2-morpholin-4-yl-2-oxoethoxy)phenyl]methylideneamino]-2-phenylquinazolin-4-one?
The canonical SMILES for 3-[[5-bromo-3-methoxy-2-(2-morpholin-4-yl-2-oxoethoxy)phenyl]methylideneamino]-2-phenylquinazolin-4-one is COc1cc(Br)cc(C=Nn2c(-c3ccccc3)nc3ccccc3c2=O)c1OCC(=O)N1CCOCC1.
What is the InChIKey of 3-[[5-bromo-3-methoxy-2-(2-morpholin-4-yl-2-oxoethoxy)phenyl]methylideneamino]-2-phenylquinazolin-4-one?
The InChIKey is BYOBNCHMQDNROI-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H25BrN4O5/c1-36-24-16-21(29)15-20(26(24)38-18-25(34)32-11-13-37-14-12-32)17-30-33-27(19-7-3-2-4-8-19)31-23-10-6-5-9-22(23)28(33)35/h2-10,15-17H,11-14,18H2,1H3.
What are the key properties of 3-[[5-bromo-3-methoxy-2-(2-morpholin-4-yl-2-oxoethoxy)phenyl]methylideneamino]-2-phenylquinazolin-4-one?
3-[[5-bromo-3-methoxy-2-(2-morpholin-4-yl-2-oxoethoxy)phenyl]methylideneamino]-2-phenylquinazolin-4-one has a molecular weight of 577.44 g/mol, XLogP of 3.95, 7 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[5-bromo-3-methoxy-2-(2-morpholin-4-yl-2-oxoethoxy)phenyl]methylideneamino]-2-phenylquinazolin-4-one is sourced from PubChem (CID 126405608), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).