2-[4-[(6-bromo-2-butyl-4-oxoquinazolin-3-yl)iminomethyl]-2,6-diiodophenoxy]acetamide

C21H19BrI2N4O3 — CID 126336546

IUPAC2-[4-[(6-bromo-2-butyl-4-oxoquinazolin-3-yl)iminomethyl]-2,6-diiodophenoxy]acetamide
SMILESCCCCc1nc2ccc(Br)cc2c(=O)n1N=Cc1cc(I)c(OCC(N)=O)c(I)c1
InChIInChI=1S/C21H19BrI2N4O3/c1-2-3-4-19-27-17-6-5-13(22)9-14(17)21(30)28(19)26-10-12-7-15(23)20(16(24)8-12)31-11-18(25)29/h5-10H,2-4,11H2,1H3,(H2,25,29)
InChIKeyACWKOLICPQWJCB-UHFFFAOYSA-N
MW709.12 g/mol
LogP4.46
Rot. Bonds8

About 2-[4-[(6-bromo-2-butyl-4-oxoquinazolin-3-yl)iminomethyl]-2,6-diiodophenoxy]acetamide

2-[4-[(6-bromo-2-butyl-4-oxoquinazolin-3-yl)iminomethyl]-2,6-diiodophenoxy]acetamide (PubChem CID 126336546) has the molecular formula C21H19BrI2N4O3 and a molecular weight of 709.12 g/mol. Its IUPAC name is 2-[4-[(6-bromo-2-butyl-4-oxoquinazolin-3-yl)iminomethyl]-2,6-diiodophenoxy]acetamide.

Molecular Properties

Compound Name2-[4-[(6-bromo-2-butyl-4-oxoquinazolin-3-yl)iminomethyl]-2,6-diiodophenoxy]acetamide
PubChem CID126336546
Molecular FormulaC21H19BrI2N4O3
Molecular Weight709.12 g/mol
Exact Mass707.87
IUPAC Name2-[4-[(6-bromo-2-butyl-4-oxoquinazolin-3-yl)iminomethyl]-2,6-diiodophenoxy]acetamide
SMILESCCCCc1nc2ccc(Br)cc2c(=O)n1N=Cc1cc(I)c(OCC(N)=O)c(I)c1
InChIInChI=1S/C21H19BrI2N4O3/c1-2-3-4-19-27-17-6-5-13(22)9-14(17)21(30)28(19)26-10-12-7-15(23)20(16(24)8-12)31-11-18(25)29/h5-10H,2-4,11H2,1H3,(H2,25,29)
InChIKeyACWKOLICPQWJCB-UHFFFAOYSA-N
XLogP4.46
TPSA99.57 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500709.12
LogP ≤ 54.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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-2-butyl-3-[(4-ethoxy-3,5-diiodophenyl)methylideneamino]quinazolin-4-one
CID 126323473
6-bromo-2-butyl-3-[[4-(2,2-dimethylpropoxy)-3,5-diiodophenyl]methylideneamino]quinazolin-4-one
CID 126329527
6-bromo-2-butyl-3-[[3,5-diiodo-4-(2-morpholin-4-yl-2-oxoethoxy)phenyl]methylideneamino]quinazolin-4-one
CID 126318544
2-[4-[(6-bromo-2-butyl-4-oxoquinazolin-3-yl)iminomethyl]-2-chloro-6-methoxyphenoxy]acetamide
CID 126333338
2-[4-[(6-bromo-4-oxo-2-propylquinazolin-3-yl)iminomethyl]phenoxy]acetamide
CID 126325677
6-bromo-2-butyl-3-[(3-iodo-4-methoxyphenyl)methylideneamino]quinazolin-4-one
CID 126324720
6-bromo-2-butyl-3-[(3-iodo-5-methoxy-4-prop-2-enoxyphenyl)methylideneamino]quinazolin-4-one
CID 126324099
(2R)-2-[4-[(6-bromo-2-butyl-4-oxoquinazolin-3-yl)iminomethyl]-2-iodo-6-methoxyphenoxy]propanoic acid
CID 126322747
2-[4-bromo-2-[(6-bromo-2-butyl-4-oxoquinazolin-3-yl)iminomethyl]-6-nitrophenoxy]acetamide
CID 126330209
propan-2-yl 2-[4-[(6-bromo-2-butyl-4-oxoquinazolin-3-yl)iminomethyl]-2-iodophenoxy]acetate
CID 126325308
2-[2-bromo-4-[(6-bromo-4-oxo-2-propylquinazolin-3-yl)iminomethyl]-6-methoxyphenoxy]acetamide
CID 126312245
2-[4-[(6-bromo-4-oxo-2-propylquinazolin-3-yl)iminomethyl]-2-ethoxyphenoxy]acetamide
CID 126330198

Frequently Asked Questions

What is the IUPAC name of 2-[4-[(6-bromo-2-butyl-4-oxoquinazolin-3-yl)iminomethyl]-2,6-diiodophenoxy]acetamide?
The IUPAC name of 2-[4-[(6-bromo-2-butyl-4-oxoquinazolin-3-yl)iminomethyl]-2,6-diiodophenoxy]acetamide (CID 126336546) is 2-[4-[(6-bromo-2-butyl-4-oxoquinazolin-3-yl)iminomethyl]-2,6-diiodophenoxy]acetamide.
What is the SMILES notation for 2-[4-[(6-bromo-2-butyl-4-oxoquinazolin-3-yl)iminomethyl]-2,6-diiodophenoxy]acetamide?
The canonical SMILES for 2-[4-[(6-bromo-2-butyl-4-oxoquinazolin-3-yl)iminomethyl]-2,6-diiodophenoxy]acetamide is CCCCc1nc2ccc(Br)cc2c(=O)n1N=Cc1cc(I)c(OCC(N)=O)c(I)c1.
What is the InChIKey of 2-[4-[(6-bromo-2-butyl-4-oxoquinazolin-3-yl)iminomethyl]-2,6-diiodophenoxy]acetamide?
The InChIKey is ACWKOLICPQWJCB-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19BrI2N4O3/c1-2-3-4-19-27-17-6-5-13(22)9-14(17)21(30)28(19)26-10-12-7-15(23)20(16(24)8-12)31-11-18(25)29/h5-10H,2-4,11H2,1H3,(H2,25,29).
What are the key properties of 2-[4-[(6-bromo-2-butyl-4-oxoquinazolin-3-yl)iminomethyl]-2,6-diiodophenoxy]acetamide?
2-[4-[(6-bromo-2-butyl-4-oxoquinazolin-3-yl)iminomethyl]-2,6-diiodophenoxy]acetamide has a molecular weight of 709.12 g/mol, XLogP of 4.46, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[(6-bromo-2-butyl-4-oxoquinazolin-3-yl)iminomethyl]-2,6-diiodophenoxy]acetamide is sourced from PubChem (CID 126336546), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).