1-[1-[3-(2-bromo-3,5-dimethoxyphenyl)-4-oxoquinazolin-2-yl]ethyl]-3-(2-bromophenyl)-1-(2-methoxyethyl)urea

C28H28Br2N4O5 — CID 42722132

IUPAC1-[1-[3-(2-bromo-3,5-dimethoxyphenyl)-4-oxoquinazolin-2-yl]ethyl]-3-(2-bromophenyl)-1-(2-methoxyethyl)urea
SMILESCOCCN(C(=O)Nc1ccccc1Br)C(C)c1nc2ccccc2c(=O)n1-c1cc(OC)cc(OC)c1Br
InChIInChI=1S/C28H28Br2N4O5/c1-17(33(13-14-37-2)28(36)32-22-12-8-6-10-20(22)29)26-31-21-11-7-5-9-19(21)27(35)34(26)23-15-18(38-3)16-24(39-4)25(23)30/h5-12,15-17H,13-14H2,1-4H3,(H,32,36)
InChIKeyWKCGTHRXQZWLAI-UHFFFAOYSA-N
MW660.36 g/mol
LogP6.17
Rot. Bonds9

About 1-[1-[3-(2-bromo-3,5-dimethoxyphenyl)-4-oxoquinazolin-2-yl]ethyl]-3-(2-bromophenyl)-1-(2-methoxyethyl)urea

1-[1-[3-(2-bromo-3,5-dimethoxyphenyl)-4-oxoquinazolin-2-yl]ethyl]-3-(2-bromophenyl)-1-(2-methoxyethyl)urea (PubChem CID 42722132) has the molecular formula C28H28Br2N4O5 and a molecular weight of 660.36 g/mol. Its IUPAC name is 1-[1-[3-(2-bromo-3,5-dimethoxyphenyl)-4-oxoquinazolin-2-yl]ethyl]-3-(2-bromophenyl)-1-(2-methoxyethyl)urea.

Molecular Properties

Compound Name1-[1-[3-(2-bromo-3,5-dimethoxyphenyl)-4-oxoquinazolin-2-yl]ethyl]-3-(2-bromophenyl)-1-(2-methoxyethyl)urea
PubChem CID42722132
Molecular FormulaC28H28Br2N4O5
Molecular Weight660.36 g/mol
Exact Mass658.04
IUPAC Name1-[1-[3-(2-bromo-3,5-dimethoxyphenyl)-4-oxoquinazolin-2-yl]ethyl]-3-(2-bromophenyl)-1-(2-methoxyethyl)urea
SMILESCOCCN(C(=O)Nc1ccccc1Br)C(C)c1nc2ccccc2c(=O)n1-c1cc(OC)cc(OC)c1Br
InChIInChI=1S/C28H28Br2N4O5/c1-17(33(13-14-37-2)28(36)32-22-12-8-6-10-20(22)29)26-31-21-11-7-5-9-19(21)27(35)34(26)23-15-18(38-3)16-24(39-4)25(23)30/h5-12,15-17H,13-14H2,1-4H3,(H,32,36)
InChIKeyWKCGTHRXQZWLAI-UHFFFAOYSA-N
XLogP6.17
TPSA94.92 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500660.36
LogP ≤ 56.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

1-[1-[3-(2-bromo-3,5-dimethoxyphenyl)-4-oxoquinazolin-2-yl]ethyl]-1-(2-methoxyethyl)-3-(2-methoxyphenyl)urea
CID 42722133
1-[1-[3-(2-bromo-3,5-dimethoxyphenyl)-4-oxoquinazolin-2-yl]ethyl]-3-(4-methoxyphenyl)-1-propylurea
CID 42657684
1-[1-[3-(2-bromo-3,5-dimethoxyphenyl)-4-oxoquinazolin-2-yl]ethyl]-3-tert-butyl-1-propylurea
CID 42722153
1-[1-[3-(2-bromo-3,5-dimethoxyphenyl)-4-oxoquinazolin-2-yl]ethyl]-1-(3-methylbutyl)-3-[4-(trifluoromethyl)phenyl]urea
CID 42722198
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]-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-bromophenyl)-1-methylurea
CID 42722084
1-[1-[3-(2-bromo-3,5-dimethoxyphenyl)-4-oxoquinazolin-2-yl]ethyl]-3-cyclohexyl-1-propylurea
CID 42722152
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]-3,5-dimethoxy-N-methylbenzamide
CID 42722390

Frequently Asked Questions

What is the IUPAC name of 1-[1-[3-(2-bromo-3,5-dimethoxyphenyl)-4-oxoquinazolin-2-yl]ethyl]-3-(2-bromophenyl)-1-(2-methoxyethyl)urea?
The IUPAC name of 1-[1-[3-(2-bromo-3,5-dimethoxyphenyl)-4-oxoquinazolin-2-yl]ethyl]-3-(2-bromophenyl)-1-(2-methoxyethyl)urea (CID 42722132) is 1-[1-[3-(2-bromo-3,5-dimethoxyphenyl)-4-oxoquinazolin-2-yl]ethyl]-3-(2-bromophenyl)-1-(2-methoxyethyl)urea.
What is the SMILES notation for 1-[1-[3-(2-bromo-3,5-dimethoxyphenyl)-4-oxoquinazolin-2-yl]ethyl]-3-(2-bromophenyl)-1-(2-methoxyethyl)urea?
The canonical SMILES for 1-[1-[3-(2-bromo-3,5-dimethoxyphenyl)-4-oxoquinazolin-2-yl]ethyl]-3-(2-bromophenyl)-1-(2-methoxyethyl)urea is COCCN(C(=O)Nc1ccccc1Br)C(C)c1nc2ccccc2c(=O)n1-c1cc(OC)cc(OC)c1Br.
What is the InChIKey of 1-[1-[3-(2-bromo-3,5-dimethoxyphenyl)-4-oxoquinazolin-2-yl]ethyl]-3-(2-bromophenyl)-1-(2-methoxyethyl)urea?
The InChIKey is WKCGTHRXQZWLAI-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H28Br2N4O5/c1-17(33(13-14-37-2)28(36)32-22-12-8-6-10-20(22)29)26-31-21-11-7-5-9-19(21)27(35)34(26)23-15-18(38-3)16-24(39-4)25(23)30/h5-12,15-17H,13-14H2,1-4H3,(H,32,36).
What are the key properties of 1-[1-[3-(2-bromo-3,5-dimethoxyphenyl)-4-oxoquinazolin-2-yl]ethyl]-3-(2-bromophenyl)-1-(2-methoxyethyl)urea?
1-[1-[3-(2-bromo-3,5-dimethoxyphenyl)-4-oxoquinazolin-2-yl]ethyl]-3-(2-bromophenyl)-1-(2-methoxyethyl)urea has a molecular weight of 660.36 g/mol, XLogP of 6.17, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-[3-(2-bromo-3,5-dimethoxyphenyl)-4-oxoquinazolin-2-yl]ethyl]-3-(2-bromophenyl)-1-(2-methoxyethyl)urea is sourced from PubChem (CID 42722132), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).