2-[2-[(6-bromo-2-cyclohexyl-4-oxoquinazolin-3-yl)iminomethyl]-4-chlorophenoxy]-N-(2-methylphenyl)acetamide

C30H28BrClN4O3 — CID 126336645

IUPAC2-[2-[(6-bromo-2-cyclohexyl-4-oxoquinazolin-3-yl)iminomethyl]-4-chlorophenoxy]-N-(2-methylphenyl)acetamide
SMILESCc1ccccc1NC(=O)COc1ccc(Cl)cc1C=Nn1c(C2CCCCC2)nc2ccc(Br)cc2c1=O
InChIInChI=1S/C30H28BrClN4O3/c1-19-7-5-6-10-25(19)34-28(37)18-39-27-14-12-23(32)15-21(27)17-33-36-29(20-8-3-2-4-9-20)35-26-13-11-22(31)16-24(26)30(36)38/h5-7,10-17,20H,2-4,8-9,18H2,1H3,(H,34,37)
InChIKeyAXLRWQMFQAHRMF-UHFFFAOYSA-N
MW607.94 g/mol
LogP7.07
Rot. Bonds7

About 2-[2-[(6-bromo-2-cyclohexyl-4-oxoquinazolin-3-yl)iminomethyl]-4-chlorophenoxy]-N-(2-methylphenyl)acetamide

2-[2-[(6-bromo-2-cyclohexyl-4-oxoquinazolin-3-yl)iminomethyl]-4-chlorophenoxy]-N-(2-methylphenyl)acetamide (PubChem CID 126336645) has the molecular formula C30H28BrClN4O3 and a molecular weight of 607.94 g/mol. Its IUPAC name is 2-[2-[(6-bromo-2-cyclohexyl-4-oxoquinazolin-3-yl)iminomethyl]-4-chlorophenoxy]-N-(2-methylphenyl)acetamide.

Molecular Properties

Compound Name2-[2-[(6-bromo-2-cyclohexyl-4-oxoquinazolin-3-yl)iminomethyl]-4-chlorophenoxy]-N-(2-methylphenyl)acetamide
PubChem CID126336645
Molecular FormulaC30H28BrClN4O3
Molecular Weight607.94 g/mol
Exact Mass606.10
IUPAC Name2-[2-[(6-bromo-2-cyclohexyl-4-oxoquinazolin-3-yl)iminomethyl]-4-chlorophenoxy]-N-(2-methylphenyl)acetamide
SMILESCc1ccccc1NC(=O)COc1ccc(Cl)cc1C=Nn1c(C2CCCCC2)nc2ccc(Br)cc2c1=O
InChIInChI=1S/C30H28BrClN4O3/c1-19-7-5-6-10-25(19)34-28(37)18-39-27-14-12-23(32)15-21(27)17-33-36-29(20-8-3-2-4-9-20)35-26-13-11-22(31)16-24(26)30(36)38/h5-7,10-17,20H,2-4,8-9,18H2,1H3,(H,34,37)
InChIKeyAXLRWQMFQAHRMF-UHFFFAOYSA-N
XLogP7.07
TPSA85.58 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500607.94
LogP ≤ 57.07
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-[4-[(6-bromo-2-cyclohexyl-4-oxoquinazolin-3-yl)iminomethyl]-2-chlorophenoxy]-N-(2-methylphenyl)acetamide
CID 126327135
2-[2-[(6-bromo-2-cyclohexyl-4-oxoquinazolin-3-yl)iminomethyl]-4-chloro-6-nitrophenoxy]-N-(2-methylphenyl)acetamide
CID 126320268
2-[4-bromo-2-[(6-bromo-2-cyclohexyl-4-oxoquinazolin-3-yl)iminomethyl]phenoxy]-N-(4-chlorophenyl)acetamide
CID 126320241
2-[3-[(6-bromo-2-cyclohexyl-4-oxoquinazolin-3-yl)iminomethyl]phenoxy]-N-(2-methylphenyl)acetamide
CID 126321266
2-[4-chloro-2-[(2-cyclohexyl-4-oxoquinazolin-3-yl)iminomethyl]phenoxy]-N-(4-chlorophenyl)acetamide
CID 126289284
2-[2-bromo-6-[(6-bromo-2-cyclohexyl-4-oxoquinazolin-3-yl)iminomethyl]-4-chlorophenoxy]-N-(2-fluorophenyl)acetamide
CID 126317140
methyl 2-[4-bromo-2-[(6-bromo-2-cyclohexyl-4-oxoquinazolin-3-yl)iminomethyl]phenoxy]acetate
CID 126319546
2-[2,6-dibromo-4-[(2-cyclohexyl-4-oxoquinazolin-3-yl)iminomethyl]phenoxy]-N-(2-methylphenyl)acetamide
CID 126287285
methyl 2-[2-[(6-bromo-2-cyclohexyl-4-oxoquinazolin-3-yl)iminomethyl]phenoxy]acetate
CID 126324919
2-[2,6-dichloro-4-[(2-cyclohexyl-4-oxoquinazolin-3-yl)iminomethyl]phenoxy]-N-(2-methylphenyl)acetamide
CID 126309151
2-[2-bromo-6-chloro-4-[(2-cyclohexyl-4-oxoquinazolin-3-yl)iminomethyl]phenoxy]-N-(2-methylphenyl)acetamide
CID 126288789
2-[2-[(6-bromo-2-methyl-4-oxoquinazolin-3-yl)iminomethyl]-4-chlorophenoxy]-N-phenylacetamide
CID 126307124

Frequently Asked Questions

What is the IUPAC name of 2-[2-[(6-bromo-2-cyclohexyl-4-oxoquinazolin-3-yl)iminomethyl]-4-chlorophenoxy]-N-(2-methylphenyl)acetamide?
The IUPAC name of 2-[2-[(6-bromo-2-cyclohexyl-4-oxoquinazolin-3-yl)iminomethyl]-4-chlorophenoxy]-N-(2-methylphenyl)acetamide (CID 126336645) is 2-[2-[(6-bromo-2-cyclohexyl-4-oxoquinazolin-3-yl)iminomethyl]-4-chlorophenoxy]-N-(2-methylphenyl)acetamide.
What is the SMILES notation for 2-[2-[(6-bromo-2-cyclohexyl-4-oxoquinazolin-3-yl)iminomethyl]-4-chlorophenoxy]-N-(2-methylphenyl)acetamide?
The canonical SMILES for 2-[2-[(6-bromo-2-cyclohexyl-4-oxoquinazolin-3-yl)iminomethyl]-4-chlorophenoxy]-N-(2-methylphenyl)acetamide is Cc1ccccc1NC(=O)COc1ccc(Cl)cc1C=Nn1c(C2CCCCC2)nc2ccc(Br)cc2c1=O.
What is the InChIKey of 2-[2-[(6-bromo-2-cyclohexyl-4-oxoquinazolin-3-yl)iminomethyl]-4-chlorophenoxy]-N-(2-methylphenyl)acetamide?
The InChIKey is AXLRWQMFQAHRMF-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H28BrClN4O3/c1-19-7-5-6-10-25(19)34-28(37)18-39-27-14-12-23(32)15-21(27)17-33-36-29(20-8-3-2-4-9-20)35-26-13-11-22(31)16-24(26)30(36)38/h5-7,10-17,20H,2-4,8-9,18H2,1H3,(H,34,37).
What are the key properties of 2-[2-[(6-bromo-2-cyclohexyl-4-oxoquinazolin-3-yl)iminomethyl]-4-chlorophenoxy]-N-(2-methylphenyl)acetamide?
2-[2-[(6-bromo-2-cyclohexyl-4-oxoquinazolin-3-yl)iminomethyl]-4-chlorophenoxy]-N-(2-methylphenyl)acetamide has a molecular weight of 607.94 g/mol, XLogP of 7.07, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[(6-bromo-2-cyclohexyl-4-oxoquinazolin-3-yl)iminomethyl]-4-chlorophenoxy]-N-(2-methylphenyl)acetamide is sourced from PubChem (CID 126336645), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).