2-[2-bromo-6-[(6-bromo-2-butyl-4-oxoquinazolin-3-yl)iminomethyl]-4-chlorophenoxy]-N-phenylacetamide

C27H23Br2ClN4O3 — CID 126328776

IUPAC2-[2-bromo-6-[(6-bromo-2-butyl-4-oxoquinazolin-3-yl)iminomethyl]-4-chlorophenoxy]-N-phenylacetamide
SMILESCCCCc1nc2ccc(Br)cc2c(=O)n1N=Cc1cc(Cl)cc(Br)c1OCC(=O)Nc1ccccc1
InChIInChI=1S/C27H23Br2ClN4O3/c1-2-3-9-24-33-23-11-10-18(28)13-21(23)27(36)34(24)31-15-17-12-19(30)14-22(29)26(17)37-16-25(35)32-20-7-5-4-6-8-20/h4-8,10-15H,2-3,9,16H2,1H3,(H,32,35)
InChIKeyMKDCASSVSGNUPO-UHFFFAOYSA-N
MW646.77 g/mol
LogP6.82
Rot. Bonds9

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

2-[2-bromo-6-[(6-bromo-2-butyl-4-oxoquinazolin-3-yl)iminomethyl]-4-chlorophenoxy]-N-phenylacetamide (PubChem CID 126328776) has the molecular formula C27H23Br2ClN4O3 and a molecular weight of 646.77 g/mol. Its IUPAC name is 2-[2-bromo-6-[(6-bromo-2-butyl-4-oxoquinazolin-3-yl)iminomethyl]-4-chlorophenoxy]-N-phenylacetamide.

Molecular Properties

Compound Name2-[2-bromo-6-[(6-bromo-2-butyl-4-oxoquinazolin-3-yl)iminomethyl]-4-chlorophenoxy]-N-phenylacetamide
PubChem CID126328776
Molecular FormulaC27H23Br2ClN4O3
Molecular Weight646.77 g/mol
Exact Mass643.98
IUPAC Name2-[2-bromo-6-[(6-bromo-2-butyl-4-oxoquinazolin-3-yl)iminomethyl]-4-chlorophenoxy]-N-phenylacetamide
SMILESCCCCc1nc2ccc(Br)cc2c(=O)n1N=Cc1cc(Cl)cc(Br)c1OCC(=O)Nc1ccccc1
InChIInChI=1S/C27H23Br2ClN4O3/c1-2-3-9-24-33-23-11-10-18(28)13-21(23)27(36)34(24)31-15-17-12-19(30)14-22(29)26(17)37-16-25(35)32-20-7-5-4-6-8-20/h4-8,10-15H,2-3,9,16H2,1H3,(H,32,35)
InChIKeyMKDCASSVSGNUPO-UHFFFAOYSA-N
XLogP6.82
TPSA85.58 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500646.77
LogP ≤ 56.82
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-bromo-6-[(6-bromo-2-butyl-4-oxoquinazolin-3-yl)iminomethyl]-4-chlorophenoxy]-N-(4-methylphenyl)acetamide
CID 126322576
2-[2-bromo-6-[(6-bromo-4-oxo-2-propylquinazolin-3-yl)iminomethyl]-4-chlorophenoxy]-N-(4-fluorophenyl)acetamide
CID 126318724
methyl 2-[2-bromo-6-[(6-bromo-4-oxo-2-propylquinazolin-3-yl)iminomethyl]-4-chlorophenoxy]acetate
CID 126343544
2-[3-[(6-bromo-2-butyl-4-oxoquinazolin-3-yl)iminomethyl]phenoxy]-N-(4-chlorophenyl)acetamide
CID 126325051
2-[5-bromo-4-[(6-bromo-2-butyl-4-oxoquinazolin-3-yl)iminomethyl]-2-methoxyphenoxy]-N-(4-chlorophenyl)acetamide
CID 126325970
4-[[2-bromo-6-[(6-bromo-2-butyl-4-oxoquinazolin-3-yl)iminomethyl]-4-chlorophenoxy]methyl]benzoic acid
CID 126329230
2-[2-[(6-bromo-2-butyl-4-oxoquinazolin-3-yl)iminomethyl]-4-chloro-6-nitrophenoxy]-N-(2-fluorophenyl)acetamide
CID 126324455
2-[3-bromo-4-[(6-bromo-2-butyl-4-oxoquinazolin-3-yl)iminomethyl]-2-chloro-6-methoxyphenoxy]-N-(4-chlorophenyl)acetamide
CID 126317366
2-[4-[(6-bromo-2-butyl-4-oxoquinazolin-3-yl)iminomethyl]-2-methoxyphenoxy]-N-(4-chlorophenyl)acetamide
CID 126318837
6-bromo-3-[[3-bromo-5-chloro-2-[(2-fluorophenyl)methoxy]phenyl]methylideneamino]-2-butylquinazolin-4-one
CID 126318253
2-[4-[(6-bromo-2-butyl-4-oxoquinazolin-3-yl)iminomethyl]-2-chlorophenoxy]-N-(4-methylphenyl)acetamide
CID 126319746
2-[2-[(6-bromo-4-oxo-2-propylquinazolin-3-yl)iminomethyl]-4-chloro-6-nitrophenoxy]-N-(4-chlorophenyl)acetamide
CID 126327435

Frequently Asked Questions

What is the IUPAC name of 2-[2-bromo-6-[(6-bromo-2-butyl-4-oxoquinazolin-3-yl)iminomethyl]-4-chlorophenoxy]-N-phenylacetamide?
The IUPAC name of 2-[2-bromo-6-[(6-bromo-2-butyl-4-oxoquinazolin-3-yl)iminomethyl]-4-chlorophenoxy]-N-phenylacetamide (CID 126328776) is 2-[2-bromo-6-[(6-bromo-2-butyl-4-oxoquinazolin-3-yl)iminomethyl]-4-chlorophenoxy]-N-phenylacetamide.
What is the SMILES notation for 2-[2-bromo-6-[(6-bromo-2-butyl-4-oxoquinazolin-3-yl)iminomethyl]-4-chlorophenoxy]-N-phenylacetamide?
The canonical SMILES for 2-[2-bromo-6-[(6-bromo-2-butyl-4-oxoquinazolin-3-yl)iminomethyl]-4-chlorophenoxy]-N-phenylacetamide is CCCCc1nc2ccc(Br)cc2c(=O)n1N=Cc1cc(Cl)cc(Br)c1OCC(=O)Nc1ccccc1.
What is the InChIKey of 2-[2-bromo-6-[(6-bromo-2-butyl-4-oxoquinazolin-3-yl)iminomethyl]-4-chlorophenoxy]-N-phenylacetamide?
The InChIKey is MKDCASSVSGNUPO-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H23Br2ClN4O3/c1-2-3-9-24-33-23-11-10-18(28)13-21(23)27(36)34(24)31-15-17-12-19(30)14-22(29)26(17)37-16-25(35)32-20-7-5-4-6-8-20/h4-8,10-15H,2-3,9,16H2,1H3,(H,32,35).
What are the key properties of 2-[2-bromo-6-[(6-bromo-2-butyl-4-oxoquinazolin-3-yl)iminomethyl]-4-chlorophenoxy]-N-phenylacetamide?
2-[2-bromo-6-[(6-bromo-2-butyl-4-oxoquinazolin-3-yl)iminomethyl]-4-chlorophenoxy]-N-phenylacetamide has a molecular weight of 646.77 g/mol, XLogP of 6.82, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-bromo-6-[(6-bromo-2-butyl-4-oxoquinazolin-3-yl)iminomethyl]-4-chlorophenoxy]-N-phenylacetamide is sourced from PubChem (CID 126328776), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).