N-[1-[3-(2-bromo-3,5-dimethoxyphenyl)-4-oxoquinazolin-2-yl]ethyl]-4-methoxy-N-methylbenzamide

C27H26BrN3O5 — CID 42722379

IUPACN-[1-[3-(2-bromo-3,5-dimethoxyphenyl)-4-oxoquinazolin-2-yl]ethyl]-4-methoxy-N-methylbenzamide
SMILESCOc1ccc(C(=O)N(C)C(C)c2nc3ccccc3c(=O)n2-c2cc(OC)cc(OC)c2Br)cc1
InChIInChI=1S/C27H26BrN3O5/c1-16(30(2)26(32)17-10-12-18(34-3)13-11-17)25-29-21-9-7-6-8-20(21)27(33)31(25)22-14-19(35-4)15-23(36-5)24(22)28/h6-16H,1-5H3
InChIKeyAMWPFSJYMGWMPC-UHFFFAOYSA-N
MW552.43 g/mol
LogP5.01
Rot. Bonds7

About N-[1-[3-(2-bromo-3,5-dimethoxyphenyl)-4-oxoquinazolin-2-yl]ethyl]-4-methoxy-N-methylbenzamide

N-[1-[3-(2-bromo-3,5-dimethoxyphenyl)-4-oxoquinazolin-2-yl]ethyl]-4-methoxy-N-methylbenzamide (PubChem CID 42722379) has the molecular formula C27H26BrN3O5 and a molecular weight of 552.43 g/mol. Its IUPAC name is N-[1-[3-(2-bromo-3,5-dimethoxyphenyl)-4-oxoquinazolin-2-yl]ethyl]-4-methoxy-N-methylbenzamide.

Molecular Properties

Compound NameN-[1-[3-(2-bromo-3,5-dimethoxyphenyl)-4-oxoquinazolin-2-yl]ethyl]-4-methoxy-N-methylbenzamide
PubChem CID42722379
Molecular FormulaC27H26BrN3O5
Molecular Weight552.43 g/mol
Exact Mass551.11
IUPAC NameN-[1-[3-(2-bromo-3,5-dimethoxyphenyl)-4-oxoquinazolin-2-yl]ethyl]-4-methoxy-N-methylbenzamide
SMILESCOc1ccc(C(=O)N(C)C(C)c2nc3ccccc3c(=O)n2-c2cc(OC)cc(OC)c2Br)cc1
InChIInChI=1S/C27H26BrN3O5/c1-16(30(2)26(32)17-10-12-18(34-3)13-11-17)25-29-21-9-7-6-8-20(21)27(33)31(25)22-14-19(35-4)15-23(36-5)24(22)28/h6-16H,1-5H3
InChIKeyAMWPFSJYMGWMPC-UHFFFAOYSA-N
XLogP5.01
TPSA82.89 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500552.43
LogP ≤ 55.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

N-[1-[3-(2-bromo-3,5-dimethoxyphenyl)-4-oxoquinazolin-2-yl]ethyl]-3,5-dimethoxy-N-methylbenzamide
CID 42722390
4-bromo-N-[1-[3-(2-bromo-3,5-dimethoxyphenyl)-4-oxoquinazolin-2-yl]ethyl]-N-propylbenzamide
CID 42722144
N-[1-[3-(2-bromo-3,5-dimethoxyphenyl)-4-oxoquinazolin-2-yl]ethyl]-4-fluoro-N-(3-methylbutyl)benzamide
CID 46116448
1-[1-[3-(2-bromo-3,5-dimethoxyphenyl)-4-oxoquinazolin-2-yl]ethyl]-3-(4-bromophenyl)-1-methylurea
CID 42722084
N-[1-[3-(2-bromo-3,5-dimethoxyphenyl)-4-oxoquinazolin-2-yl]ethyl]-3,5-dimethoxy-N-(3-methylbutyl)benzamide
CID 4037310
3-bromo-N-[1-[3-(2-bromo-3,5-dimethoxyphenyl)-4-oxoquinazolin-2-yl]ethyl]-N-ethylbenzamide
CID 3618263
N-[1-[3-(2-bromo-3,5-dimethoxyphenyl)-4-oxoquinazolin-2-yl]ethyl]-N-ethylbutanamide
CID 42722089
N-[1-[3-(4-bromophenyl)-4-oxoquinazolin-2-yl]ethyl]-4-methoxy-N-methylbenzamide
CID 42716330
N-[1-[3-(2-bromo-3,5-dimethoxyphenyl)-4-oxoquinazolin-2-yl]ethyl]-N-butyl-4-nitrobenzamide
CID 42657685
N-[1-[3-(2-bromo-3,5-dimethoxyphenyl)-4-oxoquinazolin-2-yl]ethyl]-2-methyl-N-(2-phenylethyl)propanamide
CID 42723545
N-[1-[3-(2-bromo-3,5-dimethoxyphenyl)-4-oxoquinazolin-2-yl]ethyl]-N-butyl-2-methylpropanamide
CID 42722159
1-[1-[3-(2-bromo-3,5-dimethoxyphenyl)-4-oxoquinazolin-2-yl]ethyl]-3-(4-methoxyphenyl)-1-propylurea
CID 42657684

Frequently Asked Questions

What is the IUPAC name of N-[1-[3-(2-bromo-3,5-dimethoxyphenyl)-4-oxoquinazolin-2-yl]ethyl]-4-methoxy-N-methylbenzamide?
The IUPAC name of N-[1-[3-(2-bromo-3,5-dimethoxyphenyl)-4-oxoquinazolin-2-yl]ethyl]-4-methoxy-N-methylbenzamide (CID 42722379) is N-[1-[3-(2-bromo-3,5-dimethoxyphenyl)-4-oxoquinazolin-2-yl]ethyl]-4-methoxy-N-methylbenzamide.
What is the SMILES notation for N-[1-[3-(2-bromo-3,5-dimethoxyphenyl)-4-oxoquinazolin-2-yl]ethyl]-4-methoxy-N-methylbenzamide?
The canonical SMILES for N-[1-[3-(2-bromo-3,5-dimethoxyphenyl)-4-oxoquinazolin-2-yl]ethyl]-4-methoxy-N-methylbenzamide is COc1ccc(C(=O)N(C)C(C)c2nc3ccccc3c(=O)n2-c2cc(OC)cc(OC)c2Br)cc1.
What is the InChIKey of N-[1-[3-(2-bromo-3,5-dimethoxyphenyl)-4-oxoquinazolin-2-yl]ethyl]-4-methoxy-N-methylbenzamide?
The InChIKey is AMWPFSJYMGWMPC-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H26BrN3O5/c1-16(30(2)26(32)17-10-12-18(34-3)13-11-17)25-29-21-9-7-6-8-20(21)27(33)31(25)22-14-19(35-4)15-23(36-5)24(22)28/h6-16H,1-5H3.
What are the key properties of N-[1-[3-(2-bromo-3,5-dimethoxyphenyl)-4-oxoquinazolin-2-yl]ethyl]-4-methoxy-N-methylbenzamide?
N-[1-[3-(2-bromo-3,5-dimethoxyphenyl)-4-oxoquinazolin-2-yl]ethyl]-4-methoxy-N-methylbenzamide has a molecular weight of 552.43 g/mol, XLogP of 5.01, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-[3-(2-bromo-3,5-dimethoxyphenyl)-4-oxoquinazolin-2-yl]ethyl]-4-methoxy-N-methylbenzamide is sourced from PubChem (CID 42722379), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).