2-[4-[(6-bromo-2-methyl-4-oxoquinazolin-3-yl)iminomethyl]-2-iodophenoxy]acetamide

C18H14BrIN4O3 — CID 126287456

IUPAC2-[4-[(6-bromo-2-methyl-4-oxoquinazolin-3-yl)iminomethyl]-2-iodophenoxy]acetamide
SMILESCc1nc2ccc(Br)cc2c(=O)n1N=Cc1ccc(OCC(N)=O)c(I)c1
InChIInChI=1S/C18H14BrIN4O3/c1-10-23-15-4-3-12(19)7-13(15)18(26)24(10)22-8-11-2-5-16(14(20)6-11)27-9-17(21)25/h2-8H,9H2,1H3,(H2,21,25)
InChIKeyMFLWDLGEHHROSX-UHFFFAOYSA-N
MW541.14 g/mol
LogP2.82
Rot. Bonds5

About 2-[4-[(6-bromo-2-methyl-4-oxoquinazolin-3-yl)iminomethyl]-2-iodophenoxy]acetamide

2-[4-[(6-bromo-2-methyl-4-oxoquinazolin-3-yl)iminomethyl]-2-iodophenoxy]acetamide (PubChem CID 126287456) has the molecular formula C18H14BrIN4O3 and a molecular weight of 541.14 g/mol. Its IUPAC name is 2-[4-[(6-bromo-2-methyl-4-oxoquinazolin-3-yl)iminomethyl]-2-iodophenoxy]acetamide.

Molecular Properties

Compound Name2-[4-[(6-bromo-2-methyl-4-oxoquinazolin-3-yl)iminomethyl]-2-iodophenoxy]acetamide
PubChem CID126287456
Molecular FormulaC18H14BrIN4O3
Molecular Weight541.14 g/mol
Exact Mass539.93
IUPAC Name2-[4-[(6-bromo-2-methyl-4-oxoquinazolin-3-yl)iminomethyl]-2-iodophenoxy]acetamide
SMILESCc1nc2ccc(Br)cc2c(=O)n1N=Cc1ccc(OCC(N)=O)c(I)c1
InChIInChI=1S/C18H14BrIN4O3/c1-10-23-15-4-3-12(19)7-13(15)18(26)24(10)22-8-11-2-5-16(14(20)6-11)27-9-17(21)25/h2-8H,9H2,1H3,(H2,21,25)
InChIKeyMFLWDLGEHHROSX-UHFFFAOYSA-N
XLogP2.82
TPSA99.57 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500541.14
LogP ≤ 52.82
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

2-[4-[(6-bromo-2-ethyl-4-oxoquinazolin-3-yl)iminomethyl]-2-iodophenoxy]acetic acid
CID 126304376
ethyl 2-[4-[(6-bromo-2-methyl-4-oxoquinazolin-3-yl)iminomethyl]-2,6-diiodophenoxy]acetate
CID 126308081
2-[4-[[6-bromo-2-[(2R)-butan-2-yl]-4-oxoquinazolin-3-yl]iminomethyl]-2-iodophenoxy]acetic acid
CID 126322575
6-bromo-3-[(4-hydroxy-3,5-diiodophenyl)methylideneamino]-2-methylquinazolin-4-one
CID 137125747
propan-2-yl 2-[4-[(6-bromo-4-oxo-2-propan-2-ylquinazolin-3-yl)iminomethyl]-2-iodophenoxy]acetate
CID 126312078
3-[[4-(1,3-benzodioxol-5-ylmethoxy)-3-iodophenyl]methylideneamino]-6-bromo-2-methylquinazolin-4-one
CID 126310060
2-[4-[(6-bromo-2-tert-butyl-4-oxoquinazolin-3-yl)iminomethyl]-2-chlorophenoxy]acetamide
CID 126294809
2-[4-[(6-bromo-2-ethyl-4-oxoquinazolin-3-yl)iminomethyl]-2-methoxyphenoxy]acetamide
CID 126287659
6-bromo-3-[(4-ethoxy-3-iodophenyl)methylideneamino]-2-ethylquinazolin-4-one
CID 126305575
6-bromo-3-[[3-iodo-4-[(3-nitrophenyl)methoxy]phenyl]methylideneamino]-2-methylquinazolin-4-one
CID 126298006
2-[4-[(6-bromo-4-oxo-2-propan-2-ylquinazolin-3-yl)iminomethyl]-2-iodo-6-methoxyphenoxy]acetamide
CID 126309876
2-[4-[(6-bromo-4-oxo-2-propan-2-ylquinazolin-3-yl)iminomethyl]-2-iodophenoxy]-N-(4-methylphenyl)acetamide
CID 126291163

Frequently Asked Questions

What is the IUPAC name of 2-[4-[(6-bromo-2-methyl-4-oxoquinazolin-3-yl)iminomethyl]-2-iodophenoxy]acetamide?
The IUPAC name of 2-[4-[(6-bromo-2-methyl-4-oxoquinazolin-3-yl)iminomethyl]-2-iodophenoxy]acetamide (CID 126287456) is 2-[4-[(6-bromo-2-methyl-4-oxoquinazolin-3-yl)iminomethyl]-2-iodophenoxy]acetamide.
What is the SMILES notation for 2-[4-[(6-bromo-2-methyl-4-oxoquinazolin-3-yl)iminomethyl]-2-iodophenoxy]acetamide?
The canonical SMILES for 2-[4-[(6-bromo-2-methyl-4-oxoquinazolin-3-yl)iminomethyl]-2-iodophenoxy]acetamide is Cc1nc2ccc(Br)cc2c(=O)n1N=Cc1ccc(OCC(N)=O)c(I)c1.
What is the InChIKey of 2-[4-[(6-bromo-2-methyl-4-oxoquinazolin-3-yl)iminomethyl]-2-iodophenoxy]acetamide?
The InChIKey is MFLWDLGEHHROSX-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H14BrIN4O3/c1-10-23-15-4-3-12(19)7-13(15)18(26)24(10)22-8-11-2-5-16(14(20)6-11)27-9-17(21)25/h2-8H,9H2,1H3,(H2,21,25).
What are the key properties of 2-[4-[(6-bromo-2-methyl-4-oxoquinazolin-3-yl)iminomethyl]-2-iodophenoxy]acetamide?
2-[4-[(6-bromo-2-methyl-4-oxoquinazolin-3-yl)iminomethyl]-2-iodophenoxy]acetamide has a molecular weight of 541.14 g/mol, XLogP of 2.82, 5 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-methyl-4-oxoquinazolin-3-yl)iminomethyl]-2-iodophenoxy]acetamide is sourced from PubChem (CID 126287456), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).