2-[4-bromo-2-[(6-bromo-2-ethyl-4-oxoquinazolin-3-yl)iminomethyl]phenoxy]-N-phenylacetamide

C25H20Br2N4O3 — CID 126313098

IUPAC2-[4-bromo-2-[(6-bromo-2-ethyl-4-oxoquinazolin-3-yl)iminomethyl]phenoxy]-N-phenylacetamide
SMILESCCc1nc2ccc(Br)cc2c(=O)n1N=Cc1cc(Br)ccc1OCC(=O)Nc1ccccc1
InChIInChI=1S/C25H20Br2N4O3/c1-2-23-30-21-10-8-18(27)13-20(21)25(33)31(23)28-14-16-12-17(26)9-11-22(16)34-15-24(32)29-19-6-4-3-5-7-19/h3-14H,2,15H2,1H3,(H,29,32)
InChIKeySMSMIOFEOSBBFA-UHFFFAOYSA-N
MW584.27 g/mol
LogP5.38
Rot. Bonds7

About 2-[4-bromo-2-[(6-bromo-2-ethyl-4-oxoquinazolin-3-yl)iminomethyl]phenoxy]-N-phenylacetamide

2-[4-bromo-2-[(6-bromo-2-ethyl-4-oxoquinazolin-3-yl)iminomethyl]phenoxy]-N-phenylacetamide (PubChem CID 126313098) has the molecular formula C25H20Br2N4O3 and a molecular weight of 584.27 g/mol. Its IUPAC name is 2-[4-bromo-2-[(6-bromo-2-ethyl-4-oxoquinazolin-3-yl)iminomethyl]phenoxy]-N-phenylacetamide.

Molecular Properties

Compound Name2-[4-bromo-2-[(6-bromo-2-ethyl-4-oxoquinazolin-3-yl)iminomethyl]phenoxy]-N-phenylacetamide
PubChem CID126313098
Molecular FormulaC25H20Br2N4O3
Molecular Weight584.27 g/mol
Exact Mass581.99
IUPAC Name2-[4-bromo-2-[(6-bromo-2-ethyl-4-oxoquinazolin-3-yl)iminomethyl]phenoxy]-N-phenylacetamide
SMILESCCc1nc2ccc(Br)cc2c(=O)n1N=Cc1cc(Br)ccc1OCC(=O)Nc1ccccc1
InChIInChI=1S/C25H20Br2N4O3/c1-2-23-30-21-10-8-18(27)13-20(21)25(33)31(23)28-14-16-12-17(26)9-11-22(16)34-15-24(32)29-19-6-4-3-5-7-19/h3-14H,2,15H2,1H3,(H,29,32)
InChIKeySMSMIOFEOSBBFA-UHFFFAOYSA-N
XLogP5.38
TPSA85.58 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500584.27
LogP ≤ 55.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

2-[2-[(6-bromo-2-ethyl-4-oxoquinazolin-3-yl)iminomethyl]-4-chlorophenoxy]-N-(4-fluorophenyl)acetamide
CID 126284565
2-[4-bromo-2-[(6-bromo-2-butyl-4-oxoquinazolin-3-yl)iminomethyl]phenoxy]-N-(4-fluorophenyl)acetamide
CID 126310090
2-[2-[(6-bromo-4-oxo-2-propylquinazolin-3-yl)iminomethyl]phenoxy]-N-(4-methylphenyl)acetamide
CID 126336611
2-[2-[(6-bromo-2-ethyl-4-oxoquinazolin-3-yl)iminomethyl]phenoxy]-N-(2-fluorophenyl)acetamide
CID 126311373
2-[2-[(6-bromo-2-methyl-4-oxoquinazolin-3-yl)iminomethyl]-4-chlorophenoxy]-N-phenylacetamide
CID 126307124
2-[2-bromo-4-[(6-bromo-2-ethyl-4-oxoquinazolin-3-yl)iminomethyl]phenoxy]-N-(3-fluorophenyl)acetamide
CID 126280788
2-[2-[(6-bromo-4-oxo-2-propan-2-ylquinazolin-3-yl)iminomethyl]-4-chlorophenoxy]-N-phenylacetamide
CID 126283714
2-[4-[(6-bromo-2-ethyl-4-oxoquinazolin-3-yl)iminomethyl]-2-methoxyphenoxy]-N-(3-fluorophenyl)acetamide
CID 126284249
propan-2-yl 2-[4-bromo-2-[(6-bromo-2-ethyl-4-oxoquinazolin-3-yl)iminomethyl]phenoxy]acetate
CID 126292969
2-[4-bromo-2-[(6-bromo-2-ethyl-4-oxoquinazolin-3-yl)iminomethyl]-6-methoxyphenoxy]-N-(4-chlorophenyl)acetamide
CID 126313960
2-[4-bromo-2-[(6-bromo-2-tert-butyl-4-oxoquinazolin-3-yl)iminomethyl]phenoxy]-N-(4-methylphenyl)acetamide
CID 126297775
2-[5-bromo-4-[(6-bromo-2-methyl-4-oxoquinazolin-3-yl)iminomethyl]-2-ethoxyphenoxy]-N-phenylacetamide
CID 126300460

Frequently Asked Questions

What is the IUPAC name of 2-[4-bromo-2-[(6-bromo-2-ethyl-4-oxoquinazolin-3-yl)iminomethyl]phenoxy]-N-phenylacetamide?
The IUPAC name of 2-[4-bromo-2-[(6-bromo-2-ethyl-4-oxoquinazolin-3-yl)iminomethyl]phenoxy]-N-phenylacetamide (CID 126313098) is 2-[4-bromo-2-[(6-bromo-2-ethyl-4-oxoquinazolin-3-yl)iminomethyl]phenoxy]-N-phenylacetamide.
What is the SMILES notation for 2-[4-bromo-2-[(6-bromo-2-ethyl-4-oxoquinazolin-3-yl)iminomethyl]phenoxy]-N-phenylacetamide?
The canonical SMILES for 2-[4-bromo-2-[(6-bromo-2-ethyl-4-oxoquinazolin-3-yl)iminomethyl]phenoxy]-N-phenylacetamide is CCc1nc2ccc(Br)cc2c(=O)n1N=Cc1cc(Br)ccc1OCC(=O)Nc1ccccc1.
What is the InChIKey of 2-[4-bromo-2-[(6-bromo-2-ethyl-4-oxoquinazolin-3-yl)iminomethyl]phenoxy]-N-phenylacetamide?
The InChIKey is SMSMIOFEOSBBFA-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H20Br2N4O3/c1-2-23-30-21-10-8-18(27)13-20(21)25(33)31(23)28-14-16-12-17(26)9-11-22(16)34-15-24(32)29-19-6-4-3-5-7-19/h3-14H,2,15H2,1H3,(H,29,32).
What are the key properties of 2-[4-bromo-2-[(6-bromo-2-ethyl-4-oxoquinazolin-3-yl)iminomethyl]phenoxy]-N-phenylacetamide?
2-[4-bromo-2-[(6-bromo-2-ethyl-4-oxoquinazolin-3-yl)iminomethyl]phenoxy]-N-phenylacetamide has a molecular weight of 584.27 g/mol, XLogP of 5.38, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-bromo-2-[(6-bromo-2-ethyl-4-oxoquinazolin-3-yl)iminomethyl]phenoxy]-N-phenylacetamide is sourced from PubChem (CID 126313098), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).