3-[[4-(1,3-benzodioxol-5-ylmethoxy)-3-iodophenyl]methylideneamino]-6-bromo-2-methylquinazolin-4-one

C24H17BrIN3O4 — CID 126310060

IUPAC3-[[4-(1,3-benzodioxol-5-ylmethoxy)-3-iodophenyl]methylideneamino]-6-bromo-2-methylquinazolin-4-one
SMILESCc1nc2ccc(Br)cc2c(=O)n1N=Cc1ccc(OCc2ccc3c(c2)OCO3)c(I)c1
InChIInChI=1S/C24H17BrIN3O4/c1-14-28-20-5-4-17(25)10-18(20)24(30)29(14)27-11-15-2-6-21(19(26)8-15)31-12-16-3-7-22-23(9-16)33-13-32-22/h2-11H,12-13H2,1H3
InChIKeyILTIVGJMYXXHLM-UHFFFAOYSA-N
MW618.23 g/mol
LogP5.26
Rot. Bonds5

About 3-[[4-(1,3-benzodioxol-5-ylmethoxy)-3-iodophenyl]methylideneamino]-6-bromo-2-methylquinazolin-4-one

3-[[4-(1,3-benzodioxol-5-ylmethoxy)-3-iodophenyl]methylideneamino]-6-bromo-2-methylquinazolin-4-one (PubChem CID 126310060) has the molecular formula C24H17BrIN3O4 and a molecular weight of 618.23 g/mol. Its IUPAC name is 3-[[4-(1,3-benzodioxol-5-ylmethoxy)-3-iodophenyl]methylideneamino]-6-bromo-2-methylquinazolin-4-one.

Molecular Properties

Compound Name3-[[4-(1,3-benzodioxol-5-ylmethoxy)-3-iodophenyl]methylideneamino]-6-bromo-2-methylquinazolin-4-one
PubChem CID126310060
Molecular FormulaC24H17BrIN3O4
Molecular Weight618.23 g/mol
Exact Mass616.94
IUPAC Name3-[[4-(1,3-benzodioxol-5-ylmethoxy)-3-iodophenyl]methylideneamino]-6-bromo-2-methylquinazolin-4-one
SMILESCc1nc2ccc(Br)cc2c(=O)n1N=Cc1ccc(OCc2ccc3c(c2)OCO3)c(I)c1
InChIInChI=1S/C24H17BrIN3O4/c1-14-28-20-5-4-17(25)10-18(20)24(30)29(14)27-11-15-2-6-21(19(26)8-15)31-12-16-3-7-22-23(9-16)33-13-32-22/h2-11H,12-13H2,1H3
InChIKeyILTIVGJMYXXHLM-UHFFFAOYSA-N
XLogP5.26
TPSA74.94 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500618.23
LogP ≤ 55.26
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

3-[[4-(1,3-benzodioxol-5-ylmethoxy)-3-iodophenyl]methylideneamino]-6-bromo-2-ethylquinazolin-4-one
CID 126292470
3-[[4-(1,3-benzodioxol-5-ylmethoxy)-2-bromo-5-ethoxyphenyl]methylideneamino]-6-bromo-2-methylquinazolin-4-one
CID 126287486
3-[[2-(1,3-benzodioxol-5-ylmethoxy)-3-bromo-5-chlorophenyl]methylideneamino]-6-bromo-2-methylquinazolin-4-one
CID 126298113
6-bromo-3-[[3-iodo-4-[(3-nitrophenyl)methoxy]phenyl]methylideneamino]-2-methylquinazolin-4-one
CID 126298006
3-[[4-(1,3-benzodioxol-5-ylmethoxy)-3-ethoxy-5-iodophenyl]methylideneamino]-6-bromo-2-ethylquinazolin-4-one
CID 126289030
3-[[4-(1,3-benzodioxol-5-ylmethoxy)-3-bromo-5-nitrophenyl]methylideneamino]-6-bromo-2-methylquinazolin-4-one
CID 126314619
3-[[4-(1,3-benzodioxol-5-ylmethoxy)-3-ethoxyphenyl]methylideneamino]-6-bromo-2-[(2S)-butan-2-yl]quinazolin-4-one
CID 126315481
2-[4-[(6-bromo-2-methyl-4-oxoquinazolin-3-yl)iminomethyl]-2-iodophenoxy]acetamide
CID 126287456
3-[[4-(1,3-benzodioxol-5-ylmethoxy)-3-nitrophenyl]methylideneamino]-6-bromo-2-tert-butylquinazolin-4-one
CID 126288200
3-[[4-(1,3-benzodioxol-5-ylmethoxy)phenyl]methylideneamino]-6-bromo-2-tert-butylquinazolin-4-one
CID 126312192
3-[[2-(1,3-benzodioxol-5-ylmethoxy)phenyl]methylideneamino]-6-bromo-2-propan-2-ylquinazolin-4-one
CID 126299791
6-bromo-3-[[4-[(3,4-dichlorophenyl)methoxy]-3,5-diiodophenyl]methylideneamino]-2-methylquinazolin-4-one
CID 126289190

Frequently Asked Questions

What is the IUPAC name of 3-[[4-(1,3-benzodioxol-5-ylmethoxy)-3-iodophenyl]methylideneamino]-6-bromo-2-methylquinazolin-4-one?
The IUPAC name of 3-[[4-(1,3-benzodioxol-5-ylmethoxy)-3-iodophenyl]methylideneamino]-6-bromo-2-methylquinazolin-4-one (CID 126310060) is 3-[[4-(1,3-benzodioxol-5-ylmethoxy)-3-iodophenyl]methylideneamino]-6-bromo-2-methylquinazolin-4-one.
What is the SMILES notation for 3-[[4-(1,3-benzodioxol-5-ylmethoxy)-3-iodophenyl]methylideneamino]-6-bromo-2-methylquinazolin-4-one?
The canonical SMILES for 3-[[4-(1,3-benzodioxol-5-ylmethoxy)-3-iodophenyl]methylideneamino]-6-bromo-2-methylquinazolin-4-one is Cc1nc2ccc(Br)cc2c(=O)n1N=Cc1ccc(OCc2ccc3c(c2)OCO3)c(I)c1.
What is the InChIKey of 3-[[4-(1,3-benzodioxol-5-ylmethoxy)-3-iodophenyl]methylideneamino]-6-bromo-2-methylquinazolin-4-one?
The InChIKey is ILTIVGJMYXXHLM-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H17BrIN3O4/c1-14-28-20-5-4-17(25)10-18(20)24(30)29(14)27-11-15-2-6-21(19(26)8-15)31-12-16-3-7-22-23(9-16)33-13-32-22/h2-11H,12-13H2,1H3.
What are the key properties of 3-[[4-(1,3-benzodioxol-5-ylmethoxy)-3-iodophenyl]methylideneamino]-6-bromo-2-methylquinazolin-4-one?
3-[[4-(1,3-benzodioxol-5-ylmethoxy)-3-iodophenyl]methylideneamino]-6-bromo-2-methylquinazolin-4-one has a molecular weight of 618.23 g/mol, XLogP of 5.26, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[4-(1,3-benzodioxol-5-ylmethoxy)-3-iodophenyl]methylideneamino]-6-bromo-2-methylquinazolin-4-one is sourced from PubChem (CID 126310060), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).