2-[4-bromo-2-[(6-bromo-2-tert-butyl-4-oxoquinazolin-3-yl)iminomethyl]phenoxy]-N-(4-methylphenyl)acetamide

C28H26Br2N4O3 — CID 126297775

IUPAC2-[4-bromo-2-[(6-bromo-2-tert-butyl-4-oxoquinazolin-3-yl)iminomethyl]phenoxy]-N-(4-methylphenyl)acetamide
SMILESCc1ccc(NC(=O)COc2ccc(Br)cc2C=Nn2c(C(C)(C)C)nc3ccc(Br)cc3c2=O)cc1
InChIInChI=1S/C28H26Br2N4O3/c1-17-5-9-21(10-6-17)32-25(35)16-37-24-12-8-19(29)13-18(24)15-31-34-26(36)22-14-20(30)7-11-23(22)33-27(34)28(2,3)4/h5-15H,16H2,1-4H3,(H,32,35)
InChIKeyYDXODNGXTFUSGR-UHFFFAOYSA-N
MW626.35 g/mol
LogP6.43
Rot. Bonds6

About 2-[4-bromo-2-[(6-bromo-2-tert-butyl-4-oxoquinazolin-3-yl)iminomethyl]phenoxy]-N-(4-methylphenyl)acetamide

2-[4-bromo-2-[(6-bromo-2-tert-butyl-4-oxoquinazolin-3-yl)iminomethyl]phenoxy]-N-(4-methylphenyl)acetamide (PubChem CID 126297775) has the molecular formula C28H26Br2N4O3 and a molecular weight of 626.35 g/mol. Its IUPAC name is 2-[4-bromo-2-[(6-bromo-2-tert-butyl-4-oxoquinazolin-3-yl)iminomethyl]phenoxy]-N-(4-methylphenyl)acetamide.

Molecular Properties

Compound Name2-[4-bromo-2-[(6-bromo-2-tert-butyl-4-oxoquinazolin-3-yl)iminomethyl]phenoxy]-N-(4-methylphenyl)acetamide
PubChem CID126297775
Molecular FormulaC28H26Br2N4O3
Molecular Weight626.35 g/mol
Exact Mass624.04
IUPAC Name2-[4-bromo-2-[(6-bromo-2-tert-butyl-4-oxoquinazolin-3-yl)iminomethyl]phenoxy]-N-(4-methylphenyl)acetamide
SMILESCc1ccc(NC(=O)COc2ccc(Br)cc2C=Nn2c(C(C)(C)C)nc3ccc(Br)cc3c2=O)cc1
InChIInChI=1S/C28H26Br2N4O3/c1-17-5-9-21(10-6-17)32-25(35)16-37-24-12-8-19(29)13-18(24)15-31-34-26(36)22-14-20(30)7-11-23(22)33-27(34)28(2,3)4/h5-15H,16H2,1-4H3,(H,32,35)
InChIKeyYDXODNGXTFUSGR-UHFFFAOYSA-N
XLogP6.43
TPSA85.58 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500626.35
LogP ≤ 56.43
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-tert-butyl-4-oxoquinazolin-3-yl)iminomethyl]-4-nitrophenoxy]-N-(4-methylphenyl)acetamide
CID 126302020
2-[2-[(6-bromo-2-tert-butyl-4-oxoquinazolin-3-yl)iminomethyl]-6-methoxyphenoxy]-N-(4-methylphenyl)acetamide
CID 126293130
6-bromo-3-[(5-bromo-2-ethoxyphenyl)methylideneamino]-2-tert-butylquinazolin-4-one
CID 126305882
2-[4-bromo-2-[(6-bromo-2-ethyl-4-oxoquinazolin-3-yl)iminomethyl]phenoxy]-N-phenylacetamide
CID 126313098
2-[2-[(6-bromo-4-oxo-2-propylquinazolin-3-yl)iminomethyl]phenoxy]-N-(4-methylphenyl)acetamide
CID 126336611
propan-2-yl 2-[4-bromo-2-[(6-bromo-2-tert-butyl-4-oxoquinazolin-3-yl)iminomethyl]phenoxy]acetate
CID 126298328
2-[2-[(6-bromo-4-oxo-2-propan-2-ylquinazolin-3-yl)iminomethyl]-4-nitrophenoxy]-N-(4-methylphenyl)acetamide
CID 126297893
2-[2-[[6-bromo-2-[(2R)-butan-2-yl]-4-oxoquinazolin-3-yl]iminomethyl]phenoxy]-N-(4-methylphenyl)acetamide
CID 126318458
2-[2-bromo-4-[(6-bromo-4-oxo-2-propan-2-ylquinazolin-3-yl)iminomethyl]phenoxy]-N-(4-methylphenyl)acetamide
CID 126288600
2-[2-[(6-bromo-2-methyl-4-oxoquinazolin-3-yl)iminomethyl]-4-chlorophenoxy]-N-phenylacetamide
CID 126307124
2-[4-bromo-2-[(6-bromo-2-tert-butyl-4-oxoquinazolin-3-yl)iminomethyl]-6-nitrophenoxy]-N-(4-chlorophenyl)acetamide
CID 126292196
2-[2-[(6-bromo-2-tert-butyl-4-oxoquinazolin-3-yl)iminomethyl]-4-chloro-6-methoxyphenoxy]-N-(4-fluorophenyl)acetamide
CID 126288582

Frequently Asked Questions

What is the IUPAC name of 2-[4-bromo-2-[(6-bromo-2-tert-butyl-4-oxoquinazolin-3-yl)iminomethyl]phenoxy]-N-(4-methylphenyl)acetamide?
The IUPAC name of 2-[4-bromo-2-[(6-bromo-2-tert-butyl-4-oxoquinazolin-3-yl)iminomethyl]phenoxy]-N-(4-methylphenyl)acetamide (CID 126297775) is 2-[4-bromo-2-[(6-bromo-2-tert-butyl-4-oxoquinazolin-3-yl)iminomethyl]phenoxy]-N-(4-methylphenyl)acetamide.
What is the SMILES notation for 2-[4-bromo-2-[(6-bromo-2-tert-butyl-4-oxoquinazolin-3-yl)iminomethyl]phenoxy]-N-(4-methylphenyl)acetamide?
The canonical SMILES for 2-[4-bromo-2-[(6-bromo-2-tert-butyl-4-oxoquinazolin-3-yl)iminomethyl]phenoxy]-N-(4-methylphenyl)acetamide is Cc1ccc(NC(=O)COc2ccc(Br)cc2C=Nn2c(C(C)(C)C)nc3ccc(Br)cc3c2=O)cc1.
What is the InChIKey of 2-[4-bromo-2-[(6-bromo-2-tert-butyl-4-oxoquinazolin-3-yl)iminomethyl]phenoxy]-N-(4-methylphenyl)acetamide?
The InChIKey is YDXODNGXTFUSGR-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H26Br2N4O3/c1-17-5-9-21(10-6-17)32-25(35)16-37-24-12-8-19(29)13-18(24)15-31-34-26(36)22-14-20(30)7-11-23(22)33-27(34)28(2,3)4/h5-15H,16H2,1-4H3,(H,32,35).
What are the key properties of 2-[4-bromo-2-[(6-bromo-2-tert-butyl-4-oxoquinazolin-3-yl)iminomethyl]phenoxy]-N-(4-methylphenyl)acetamide?
2-[4-bromo-2-[(6-bromo-2-tert-butyl-4-oxoquinazolin-3-yl)iminomethyl]phenoxy]-N-(4-methylphenyl)acetamide has a molecular weight of 626.35 g/mol, XLogP of 6.43, 6 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-tert-butyl-4-oxoquinazolin-3-yl)iminomethyl]phenoxy]-N-(4-methylphenyl)acetamide is sourced from PubChem (CID 126297775), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).