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

C29H31BrN4O6 — CID 42722133

IUPAC1-[1-[3-(2-bromo-3,5-dimethoxyphenyl)-4-oxoquinazolin-2-yl]ethyl]-1-(2-methoxyethyl)-3-(2-methoxyphenyl)urea
SMILESCOCCN(C(=O)Nc1ccccc1OC)C(C)c1nc2ccccc2c(=O)n1-c1cc(OC)cc(OC)c1Br
InChIInChI=1S/C29H31BrN4O6/c1-18(33(14-15-37-2)29(36)32-22-12-8-9-13-24(22)39-4)27-31-21-11-7-6-10-20(21)28(35)34(27)23-16-19(38-3)17-25(40-5)26(23)30/h6-13,16-18H,14-15H2,1-5H3,(H,32,36)
InChIKeyLVTKSBQMBZOELL-UHFFFAOYSA-N
MW611.49 g/mol
LogP5.42
Rot. Bonds10

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

1-[1-[3-(2-bromo-3,5-dimethoxyphenyl)-4-oxoquinazolin-2-yl]ethyl]-1-(2-methoxyethyl)-3-(2-methoxyphenyl)urea (PubChem CID 42722133) has the molecular formula C29H31BrN4O6 and a molecular weight of 611.49 g/mol. Its IUPAC name is 1-[1-[3-(2-bromo-3,5-dimethoxyphenyl)-4-oxoquinazolin-2-yl]ethyl]-1-(2-methoxyethyl)-3-(2-methoxyphenyl)urea.

Molecular Properties

Compound Name1-[1-[3-(2-bromo-3,5-dimethoxyphenyl)-4-oxoquinazolin-2-yl]ethyl]-1-(2-methoxyethyl)-3-(2-methoxyphenyl)urea
PubChem CID42722133
Molecular FormulaC29H31BrN4O6
Molecular Weight611.49 g/mol
Exact Mass610.14
IUPAC Name1-[1-[3-(2-bromo-3,5-dimethoxyphenyl)-4-oxoquinazolin-2-yl]ethyl]-1-(2-methoxyethyl)-3-(2-methoxyphenyl)urea
SMILESCOCCN(C(=O)Nc1ccccc1OC)C(C)c1nc2ccccc2c(=O)n1-c1cc(OC)cc(OC)c1Br
InChIInChI=1S/C29H31BrN4O6/c1-18(33(14-15-37-2)29(36)32-22-12-8-9-13-24(22)39-4)27-31-21-11-7-6-10-20(21)28(35)34(27)23-16-19(38-3)17-25(40-5)26(23)30/h6-13,16-18H,14-15H2,1-5H3,(H,32,36)
InChIKeyLVTKSBQMBZOELL-UHFFFAOYSA-N
XLogP5.42
TPSA104.15 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500611.49
LogP ≤ 55.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Related Compounds

1-[1-[3-(2-bromo-3,5-dimethoxyphenyl)-4-oxoquinazolin-2-yl]ethyl]-3-(2-bromophenyl)-1-(2-methoxyethyl)urea
CID 42722132
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
1-(2-methoxyethyl)-3-(2-methoxyphenyl)-1-[1-[3-(4-methoxyphenyl)-4-oxoquinazolin-2-yl]propyl]urea
CID 4023310
4-bromo-N-[1-[3-(2-bromo-3,5-dimethoxyphenyl)-4-oxoquinazolin-2-yl]ethyl]-N-propylbenzamide
CID 42722144

Frequently Asked Questions

What is the IUPAC name of 1-[1-[3-(2-bromo-3,5-dimethoxyphenyl)-4-oxoquinazolin-2-yl]ethyl]-1-(2-methoxyethyl)-3-(2-methoxyphenyl)urea?
The IUPAC name of 1-[1-[3-(2-bromo-3,5-dimethoxyphenyl)-4-oxoquinazolin-2-yl]ethyl]-1-(2-methoxyethyl)-3-(2-methoxyphenyl)urea (CID 42722133) is 1-[1-[3-(2-bromo-3,5-dimethoxyphenyl)-4-oxoquinazolin-2-yl]ethyl]-1-(2-methoxyethyl)-3-(2-methoxyphenyl)urea.
What is the SMILES notation for 1-[1-[3-(2-bromo-3,5-dimethoxyphenyl)-4-oxoquinazolin-2-yl]ethyl]-1-(2-methoxyethyl)-3-(2-methoxyphenyl)urea?
The canonical SMILES for 1-[1-[3-(2-bromo-3,5-dimethoxyphenyl)-4-oxoquinazolin-2-yl]ethyl]-1-(2-methoxyethyl)-3-(2-methoxyphenyl)urea is COCCN(C(=O)Nc1ccccc1OC)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]-1-(2-methoxyethyl)-3-(2-methoxyphenyl)urea?
The InChIKey is LVTKSBQMBZOELL-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H31BrN4O6/c1-18(33(14-15-37-2)29(36)32-22-12-8-9-13-24(22)39-4)27-31-21-11-7-6-10-20(21)28(35)34(27)23-16-19(38-3)17-25(40-5)26(23)30/h6-13,16-18H,14-15H2,1-5H3,(H,32,36).
What are the key properties of 1-[1-[3-(2-bromo-3,5-dimethoxyphenyl)-4-oxoquinazolin-2-yl]ethyl]-1-(2-methoxyethyl)-3-(2-methoxyphenyl)urea?
1-[1-[3-(2-bromo-3,5-dimethoxyphenyl)-4-oxoquinazolin-2-yl]ethyl]-1-(2-methoxyethyl)-3-(2-methoxyphenyl)urea has a molecular weight of 611.49 g/mol, XLogP of 5.42, 10 rotatable bonds, 1 hydrogen bond donors, and 8 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]-1-(2-methoxyethyl)-3-(2-methoxyphenyl)urea is sourced from PubChem (CID 42722133), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).