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

C22H19BrI2N4O4 — CID 126313252

IUPAC6-bromo-3-[[3,5-diiodo-4-(2-morpholin-4-yl-2-oxoethoxy)phenyl]methylideneamino]-2-methylquinazolin-4-one
SMILESCc1nc2ccc(Br)cc2c(=O)n1N=Cc1cc(I)c(OCC(=O)N2CCOCC2)c(I)c1
InChIInChI=1S/C22H19BrI2N4O4/c1-13-27-19-3-2-15(23)10-16(19)22(31)29(13)26-11-14-8-17(24)21(18(25)9-14)33-12-20(30)28-4-6-32-7-5-28/h2-3,8-11H,4-7,12H2,1H3
InChIKeyQYRDQTIRMVPVNA-UHFFFAOYSA-N
MW737.13 g/mol
LogP3.80
Rot. Bonds5

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

6-bromo-3-[[3,5-diiodo-4-(2-morpholin-4-yl-2-oxoethoxy)phenyl]methylideneamino]-2-methylquinazolin-4-one (PubChem CID 126313252) has the molecular formula C22H19BrI2N4O4 and a molecular weight of 737.13 g/mol. Its IUPAC name is 6-bromo-3-[[3,5-diiodo-4-(2-morpholin-4-yl-2-oxoethoxy)phenyl]methylideneamino]-2-methylquinazolin-4-one.

Molecular Properties

Compound Name6-bromo-3-[[3,5-diiodo-4-(2-morpholin-4-yl-2-oxoethoxy)phenyl]methylideneamino]-2-methylquinazolin-4-one
PubChem CID126313252
Molecular FormulaC22H19BrI2N4O4
Molecular Weight737.13 g/mol
Exact Mass735.87
IUPAC Name6-bromo-3-[[3,5-diiodo-4-(2-morpholin-4-yl-2-oxoethoxy)phenyl]methylideneamino]-2-methylquinazolin-4-one
SMILESCc1nc2ccc(Br)cc2c(=O)n1N=Cc1cc(I)c(OCC(=O)N2CCOCC2)c(I)c1
InChIInChI=1S/C22H19BrI2N4O4/c1-13-27-19-3-2-15(23)10-16(19)22(31)29(13)26-11-14-8-17(24)21(18(25)9-14)33-12-20(30)28-4-6-32-7-5-28/h2-3,8-11H,4-7,12H2,1H3
InChIKeyQYRDQTIRMVPVNA-UHFFFAOYSA-N
XLogP3.80
TPSA86.02 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500737.13
LogP ≤ 53.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

6-bromo-3-[[3-bromo-5-methoxy-4-(2-morpholin-4-yl-2-oxoethoxy)phenyl]methylideneamino]-2-methylquinazolin-4-one
CID 126292844
6-bromo-2-butyl-3-[[3,5-diiodo-4-(2-morpholin-4-yl-2-oxoethoxy)phenyl]methylideneamino]quinazolin-4-one
CID 126318544
ethyl 2-[4-[(6-bromo-2-methyl-4-oxoquinazolin-3-yl)iminomethyl]-2,6-diiodophenoxy]acetate
CID 126308081
6-bromo-2-methyl-3-[[4-(2-morpholin-4-yl-2-oxoethoxy)-3-nitrophenyl]methylideneamino]quinazolin-4-one
CID 126301393
6-bromo-2-[(2R)-butan-2-yl]-3-[[3-iodo-4-(2-morpholin-4-yl-2-oxoethoxy)phenyl]methylideneamino]quinazolin-4-one
CID 126331171
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-[(4-hydroxy-3,5-diiodophenyl)methylideneamino]-2-methylquinazolin-4-one
CID 137125747
2-[4-[(6-bromo-2-methyl-4-oxoquinazolin-3-yl)iminomethyl]-2,6-diiodophenoxy]-N-(2-methylphenyl)acetamide
CID 126301870
6-bromo-2-tert-butyl-3-[[2-(2-morpholin-4-yl-2-oxoethoxy)phenyl]methylideneamino]quinazolin-4-one
CID 126297960
6-bromo-3-[[4-[(3,4-dichlorophenyl)methoxy]-3,5-diiodophenyl]methylideneamino]-2-methylquinazolin-4-one
CID 126289190
6-bromo-3-[[3-bromo-4-(2-morpholin-4-yl-2-oxoethoxy)phenyl]methylideneamino]-2-ethylquinazolin-4-one
CID 126297741
2-[4-[(6-bromo-2-methyl-4-oxoquinazolin-3-yl)iminomethyl]-2-iodophenoxy]acetamide
CID 126287456

Frequently Asked Questions

What is the IUPAC name of 6-bromo-3-[[3,5-diiodo-4-(2-morpholin-4-yl-2-oxoethoxy)phenyl]methylideneamino]-2-methylquinazolin-4-one?
The IUPAC name of 6-bromo-3-[[3,5-diiodo-4-(2-morpholin-4-yl-2-oxoethoxy)phenyl]methylideneamino]-2-methylquinazolin-4-one (CID 126313252) is 6-bromo-3-[[3,5-diiodo-4-(2-morpholin-4-yl-2-oxoethoxy)phenyl]methylideneamino]-2-methylquinazolin-4-one.
What is the SMILES notation for 6-bromo-3-[[3,5-diiodo-4-(2-morpholin-4-yl-2-oxoethoxy)phenyl]methylideneamino]-2-methylquinazolin-4-one?
The canonical SMILES for 6-bromo-3-[[3,5-diiodo-4-(2-morpholin-4-yl-2-oxoethoxy)phenyl]methylideneamino]-2-methylquinazolin-4-one is Cc1nc2ccc(Br)cc2c(=O)n1N=Cc1cc(I)c(OCC(=O)N2CCOCC2)c(I)c1.
What is the InChIKey of 6-bromo-3-[[3,5-diiodo-4-(2-morpholin-4-yl-2-oxoethoxy)phenyl]methylideneamino]-2-methylquinazolin-4-one?
The InChIKey is QYRDQTIRMVPVNA-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19BrI2N4O4/c1-13-27-19-3-2-15(23)10-16(19)22(31)29(13)26-11-14-8-17(24)21(18(25)9-14)33-12-20(30)28-4-6-32-7-5-28/h2-3,8-11H,4-7,12H2,1H3.
What are the key properties of 6-bromo-3-[[3,5-diiodo-4-(2-morpholin-4-yl-2-oxoethoxy)phenyl]methylideneamino]-2-methylquinazolin-4-one?
6-bromo-3-[[3,5-diiodo-4-(2-morpholin-4-yl-2-oxoethoxy)phenyl]methylideneamino]-2-methylquinazolin-4-one has a molecular weight of 737.13 g/mol, XLogP of 3.80, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-bromo-3-[[3,5-diiodo-4-(2-morpholin-4-yl-2-oxoethoxy)phenyl]methylideneamino]-2-methylquinazolin-4-one is sourced from PubChem (CID 126313252), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).