4-bromo-N-[1-[3-(4-chloro-2-methylphenyl)-4-oxoquinazolin-2-yl]ethyl]-N-(2-methylpropyl)benzamide

C28H27BrClN3O2 — CID 3894886

IUPAC4-bromo-N-[1-[3-(4-chloro-2-methylphenyl)-4-oxoquinazolin-2-yl]ethyl]-N-(2-methylpropyl)benzamide
SMILESCc1cc(Cl)ccc1-n1c(C(C)N(CC(C)C)C(=O)c2ccc(Br)cc2)nc2ccccc2c1=O
InChIInChI=1S/C28H27BrClN3O2/c1-17(2)16-32(27(34)20-9-11-21(29)12-10-20)19(4)26-31-24-8-6-5-7-23(24)28(35)33(26)25-14-13-22(30)15-18(25)3/h5-15,17,19H,16H2,1-4H3
InChIKeyFDPHRORMCRUWPA-UHFFFAOYSA-N
MW552.90 g/mol
LogP6.97
Rot. Bonds6

About 4-bromo-N-[1-[3-(4-chloro-2-methylphenyl)-4-oxoquinazolin-2-yl]ethyl]-N-(2-methylpropyl)benzamide

4-bromo-N-[1-[3-(4-chloro-2-methylphenyl)-4-oxoquinazolin-2-yl]ethyl]-N-(2-methylpropyl)benzamide (PubChem CID 3894886) has the molecular formula C28H27BrClN3O2 and a molecular weight of 552.90 g/mol. Its IUPAC name is 4-bromo-N-[1-[3-(4-chloro-2-methylphenyl)-4-oxoquinazolin-2-yl]ethyl]-N-(2-methylpropyl)benzamide.

Molecular Properties

Compound Name4-bromo-N-[1-[3-(4-chloro-2-methylphenyl)-4-oxoquinazolin-2-yl]ethyl]-N-(2-methylpropyl)benzamide
PubChem CID3894886
Molecular FormulaC28H27BrClN3O2
Molecular Weight552.90 g/mol
Exact Mass551.10
IUPAC Name4-bromo-N-[1-[3-(4-chloro-2-methylphenyl)-4-oxoquinazolin-2-yl]ethyl]-N-(2-methylpropyl)benzamide
SMILESCc1cc(Cl)ccc1-n1c(C(C)N(CC(C)C)C(=O)c2ccc(Br)cc2)nc2ccccc2c1=O
InChIInChI=1S/C28H27BrClN3O2/c1-17(2)16-32(27(34)20-9-11-21(29)12-10-20)19(4)26-31-24-8-6-5-7-23(24)28(35)33(26)25-14-13-22(30)15-18(25)3/h5-15,17,19H,16H2,1-4H3
InChIKeyFDPHRORMCRUWPA-UHFFFAOYSA-N
XLogP6.97
TPSA55.20 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500552.90
LogP ≤ 56.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

4-chloro-N-[1-[3-(4-chloro-2-methylphenyl)-4-oxoquinazolin-2-yl]ethyl]-N-hexylbenzamide
CID 4032184
N-[1-[3-(4-bromophenyl)-4-oxoquinazolin-2-yl]ethyl]-4-fluoro-N-(2-methylpropyl)benzamide
CID 42715967
N-[1-[3-(4-chloro-2-methylphenyl)-4-oxoquinazolin-2-yl]ethyl]-N-ethyl-2-methylpropanamide
CID 42716809
N-[1-(3-benzyl-4-oxoquinazolin-2-yl)ethyl]-4-chloro-N-(2-methylpropyl)benzamide
CID 42711344
N-[1-[3-(4-chloro-2-methylphenyl)-4-oxoquinazolin-2-yl]propyl]-N-(2-methylpropyl)-3-(trifluoromethyl)benzamide
CID 42720284
N-[1-[3-(4-chloro-2-methylphenyl)-4-oxoquinazolin-2-yl]ethyl]-N-propylpentanamide
CID 42717446
N-[(1R)-1-[3-(2,4-dimethylphenyl)-4-oxoquinazolin-2-yl]ethyl]-3-methyl-N-(2-methylpropyl)butanamide
CID 7236971
N-butyl-2,4-dichloro-N-[1-[3-(4-chloro-2-methylphenyl)-4-oxoquinazolin-2-yl]ethyl]benzamide
CID 4553731
4-bromo-N-[1-[3-(4-chlorophenyl)-4-oxoquinazolin-2-yl]ethyl]-N-(furan-2-ylmethyl)benzamide
CID 4014746
3-(4-bromophenyl)-1-[1-[3-(4-chloro-2-methylphenyl)-4-oxoquinazolin-2-yl]propyl]-1-ethylurea
CID 42720263
4-chloro-N-[1-[3-(4-ethoxyphenyl)-4-oxoquinazolin-2-yl]ethyl]-N-(2-methylpropyl)benzamide
CID 5196601
N-[1-[3-(2-chlorophenyl)-4-oxoquinazolin-2-yl]ethyl]-2-methyl-N-(2-methylpropyl)benzamide
CID 42719639

Frequently Asked Questions

What is the IUPAC name of 4-bromo-N-[1-[3-(4-chloro-2-methylphenyl)-4-oxoquinazolin-2-yl]ethyl]-N-(2-methylpropyl)benzamide?
The IUPAC name of 4-bromo-N-[1-[3-(4-chloro-2-methylphenyl)-4-oxoquinazolin-2-yl]ethyl]-N-(2-methylpropyl)benzamide (CID 3894886) is 4-bromo-N-[1-[3-(4-chloro-2-methylphenyl)-4-oxoquinazolin-2-yl]ethyl]-N-(2-methylpropyl)benzamide.
What is the SMILES notation for 4-bromo-N-[1-[3-(4-chloro-2-methylphenyl)-4-oxoquinazolin-2-yl]ethyl]-N-(2-methylpropyl)benzamide?
The canonical SMILES for 4-bromo-N-[1-[3-(4-chloro-2-methylphenyl)-4-oxoquinazolin-2-yl]ethyl]-N-(2-methylpropyl)benzamide is Cc1cc(Cl)ccc1-n1c(C(C)N(CC(C)C)C(=O)c2ccc(Br)cc2)nc2ccccc2c1=O.
What is the InChIKey of 4-bromo-N-[1-[3-(4-chloro-2-methylphenyl)-4-oxoquinazolin-2-yl]ethyl]-N-(2-methylpropyl)benzamide?
The InChIKey is FDPHRORMCRUWPA-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H27BrClN3O2/c1-17(2)16-32(27(34)20-9-11-21(29)12-10-20)19(4)26-31-24-8-6-5-7-23(24)28(35)33(26)25-14-13-22(30)15-18(25)3/h5-15,17,19H,16H2,1-4H3.
What are the key properties of 4-bromo-N-[1-[3-(4-chloro-2-methylphenyl)-4-oxoquinazolin-2-yl]ethyl]-N-(2-methylpropyl)benzamide?
4-bromo-N-[1-[3-(4-chloro-2-methylphenyl)-4-oxoquinazolin-2-yl]ethyl]-N-(2-methylpropyl)benzamide has a molecular weight of 552.90 g/mol, XLogP of 6.97, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-N-[1-[3-(4-chloro-2-methylphenyl)-4-oxoquinazolin-2-yl]ethyl]-N-(2-methylpropyl)benzamide is sourced from PubChem (CID 3894886), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).