N-[1-[3-(2-bromo-3,5-dimethoxyphenyl)-4-oxoquinazolin-2-yl]ethyl]-N-(2-phenylethyl)furan-2-carboxamide

C31H28BrN3O5 — CID 42723548

IUPACN-[1-[3-(2-bromo-3,5-dimethoxyphenyl)-4-oxoquinazolin-2-yl]ethyl]-N-(2-phenylethyl)furan-2-carboxamide
SMILESCOc1cc(OC)c(Br)c(-n2c(C(C)N(CCc3ccccc3)C(=O)c3ccco3)nc3ccccc3c2=O)c1
InChIInChI=1S/C31H28BrN3O5/c1-20(34(31(37)26-14-9-17-40-26)16-15-21-10-5-4-6-11-21)29-33-24-13-8-7-12-23(24)30(36)35(29)25-18-22(38-2)19-27(39-3)28(25)32/h4-14,17-20H,15-16H2,1-3H3
InChIKeyYYONMBPWDHFRQT-UHFFFAOYSA-N
MW602.49 g/mol
LogP6.20
Rot. Bonds9

About N-[1-[3-(2-bromo-3,5-dimethoxyphenyl)-4-oxoquinazolin-2-yl]ethyl]-N-(2-phenylethyl)furan-2-carboxamide

N-[1-[3-(2-bromo-3,5-dimethoxyphenyl)-4-oxoquinazolin-2-yl]ethyl]-N-(2-phenylethyl)furan-2-carboxamide (PubChem CID 42723548) has the molecular formula C31H28BrN3O5 and a molecular weight of 602.49 g/mol. Its IUPAC name is N-[1-[3-(2-bromo-3,5-dimethoxyphenyl)-4-oxoquinazolin-2-yl]ethyl]-N-(2-phenylethyl)furan-2-carboxamide.

Molecular Properties

Compound NameN-[1-[3-(2-bromo-3,5-dimethoxyphenyl)-4-oxoquinazolin-2-yl]ethyl]-N-(2-phenylethyl)furan-2-carboxamide
PubChem CID42723548
Molecular FormulaC31H28BrN3O5
Molecular Weight602.49 g/mol
Exact Mass601.12
IUPAC NameN-[1-[3-(2-bromo-3,5-dimethoxyphenyl)-4-oxoquinazolin-2-yl]ethyl]-N-(2-phenylethyl)furan-2-carboxamide
SMILESCOc1cc(OC)c(Br)c(-n2c(C(C)N(CCc3ccccc3)C(=O)c3ccco3)nc3ccccc3c2=O)c1
InChIInChI=1S/C31H28BrN3O5/c1-20(34(31(37)26-14-9-17-40-26)16-15-21-10-5-4-6-11-21)29-33-24-13-8-7-12-23(24)30(36)35(29)25-18-22(38-2)19-27(39-3)28(25)32/h4-14,17-20H,15-16H2,1-3H3
InChIKeyYYONMBPWDHFRQT-UHFFFAOYSA-N
XLogP6.20
TPSA86.80 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500602.49
LogP ≤ 56.20
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]-N-hexylfuran-2-carboxamide
CID 42723121
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-(2-phenylethyl)cyclobutanecarboxamide
CID 3937987
N-[1-[3-(2-bromo-3,5-dimethoxyphenyl)-4-oxoquinazolin-2-yl]ethyl]-N-(2-phenylethyl)tetradecanamide
CID 42723721
N-[1-[3-(2-bromo-3,5-dimethoxyphenyl)-4-oxoquinazolin-2-yl]ethyl]-3,5-dimethoxy-N-(3-methylbutyl)benzamide
CID 4037310
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]-N-ethylbutanamide
CID 42722089
N-[1-[3-(2-bromo-3,5-dimethoxyphenyl)-4-oxoquinazolin-2-yl]ethyl]-3,5-dimethoxy-N-methylbenzamide
CID 42722390
N-[1-[3-(2-bromo-3,5-dimethoxyphenyl)-4-oxoquinazolin-2-yl]ethyl]-4-methoxy-N-methylbenzamide
CID 42722379
N-[1-[3-(2-bromo-3,5-dimethoxyphenyl)-4-oxoquinazolin-2-yl]ethyl]-N-butyl-2-methylpropanamide
CID 42722159
N-[1-[3-(2-bromo-3,5-dimethoxyphenyl)-4-oxoquinazolin-2-yl]ethyl]-4-fluoro-N-(3-methylbutyl)benzamide
CID 46116448
3-bromo-N-[1-[3-(2-bromo-3,5-dimethoxyphenyl)-4-oxoquinazolin-2-yl]ethyl]-N-ethylbenzamide
CID 3618263

Frequently Asked Questions

What is the IUPAC name of N-[1-[3-(2-bromo-3,5-dimethoxyphenyl)-4-oxoquinazolin-2-yl]ethyl]-N-(2-phenylethyl)furan-2-carboxamide?
The IUPAC name of N-[1-[3-(2-bromo-3,5-dimethoxyphenyl)-4-oxoquinazolin-2-yl]ethyl]-N-(2-phenylethyl)furan-2-carboxamide (CID 42723548) is N-[1-[3-(2-bromo-3,5-dimethoxyphenyl)-4-oxoquinazolin-2-yl]ethyl]-N-(2-phenylethyl)furan-2-carboxamide.
What is the SMILES notation for N-[1-[3-(2-bromo-3,5-dimethoxyphenyl)-4-oxoquinazolin-2-yl]ethyl]-N-(2-phenylethyl)furan-2-carboxamide?
The canonical SMILES for N-[1-[3-(2-bromo-3,5-dimethoxyphenyl)-4-oxoquinazolin-2-yl]ethyl]-N-(2-phenylethyl)furan-2-carboxamide is COc1cc(OC)c(Br)c(-n2c(C(C)N(CCc3ccccc3)C(=O)c3ccco3)nc3ccccc3c2=O)c1.
What is the InChIKey of N-[1-[3-(2-bromo-3,5-dimethoxyphenyl)-4-oxoquinazolin-2-yl]ethyl]-N-(2-phenylethyl)furan-2-carboxamide?
The InChIKey is YYONMBPWDHFRQT-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H28BrN3O5/c1-20(34(31(37)26-14-9-17-40-26)16-15-21-10-5-4-6-11-21)29-33-24-13-8-7-12-23(24)30(36)35(29)25-18-22(38-2)19-27(39-3)28(25)32/h4-14,17-20H,15-16H2,1-3H3.
What are the key properties of N-[1-[3-(2-bromo-3,5-dimethoxyphenyl)-4-oxoquinazolin-2-yl]ethyl]-N-(2-phenylethyl)furan-2-carboxamide?
N-[1-[3-(2-bromo-3,5-dimethoxyphenyl)-4-oxoquinazolin-2-yl]ethyl]-N-(2-phenylethyl)furan-2-carboxamide has a molecular weight of 602.49 g/mol, XLogP of 6.20, 9 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]-N-(2-phenylethyl)furan-2-carboxamide is sourced from PubChem (CID 42723548), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).