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

C29H31BrN4O5 — CID 42657684

IUPAC1-[1-[3-(2-bromo-3,5-dimethoxyphenyl)-4-oxoquinazolin-2-yl]ethyl]-3-(4-methoxyphenyl)-1-propylurea
SMILESCCCN(C(=O)Nc1ccc(OC)cc1)C(C)c1nc2ccccc2c(=O)n1-c1cc(OC)cc(OC)c1Br
InChIInChI=1S/C29H31BrN4O5/c1-6-15-33(29(36)31-19-11-13-20(37-3)14-12-19)18(2)27-32-23-10-8-7-9-22(23)28(35)34(27)24-16-21(38-4)17-25(39-5)26(24)30/h7-14,16-18H,6,15H2,1-5H3,(H,31,36)
InChIKeyIRNCNIKRFOJYOT-UHFFFAOYSA-N
MW595.49 g/mol
LogP6.18
Rot. Bonds9

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

1-[1-[3-(2-bromo-3,5-dimethoxyphenyl)-4-oxoquinazolin-2-yl]ethyl]-3-(4-methoxyphenyl)-1-propylurea (PubChem CID 42657684) has the molecular formula C29H31BrN4O5 and a molecular weight of 595.49 g/mol. Its IUPAC name is 1-[1-[3-(2-bromo-3,5-dimethoxyphenyl)-4-oxoquinazolin-2-yl]ethyl]-3-(4-methoxyphenyl)-1-propylurea.

Molecular Properties

Compound Name1-[1-[3-(2-bromo-3,5-dimethoxyphenyl)-4-oxoquinazolin-2-yl]ethyl]-3-(4-methoxyphenyl)-1-propylurea
PubChem CID42657684
Molecular FormulaC29H31BrN4O5
Molecular Weight595.49 g/mol
Exact Mass594.15
IUPAC Name1-[1-[3-(2-bromo-3,5-dimethoxyphenyl)-4-oxoquinazolin-2-yl]ethyl]-3-(4-methoxyphenyl)-1-propylurea
SMILESCCCN(C(=O)Nc1ccc(OC)cc1)C(C)c1nc2ccccc2c(=O)n1-c1cc(OC)cc(OC)c1Br
InChIInChI=1S/C29H31BrN4O5/c1-6-15-33(29(36)31-19-11-13-20(37-3)14-12-19)18(2)27-32-23-10-8-7-9-22(23)28(35)34(27)24-16-21(38-4)17-25(39-5)26(24)30/h7-14,16-18H,6,15H2,1-5H3,(H,31,36)
InChIKeyIRNCNIKRFOJYOT-UHFFFAOYSA-N
XLogP6.18
TPSA94.92 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500595.49
LogP ≤ 56.18
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]-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
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
4-bromo-N-[1-[3-(2-bromo-3,5-dimethoxyphenyl)-4-oxoquinazolin-2-yl]ethyl]-N-propylbenzamide
CID 42722144
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-(2-bromophenyl)-1-(2-methoxyethyl)urea
CID 42722132
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]-N-butyl-2-methylpropanamide
CID 42722159
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]-2-methyl-N-(2-phenylethyl)propanamide
CID 42723545
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 1-[1-[3-(2-bromo-3,5-dimethoxyphenyl)-4-oxoquinazolin-2-yl]ethyl]-3-(4-methoxyphenyl)-1-propylurea?
The IUPAC name of 1-[1-[3-(2-bromo-3,5-dimethoxyphenyl)-4-oxoquinazolin-2-yl]ethyl]-3-(4-methoxyphenyl)-1-propylurea (CID 42657684) is 1-[1-[3-(2-bromo-3,5-dimethoxyphenyl)-4-oxoquinazolin-2-yl]ethyl]-3-(4-methoxyphenyl)-1-propylurea.
What is the SMILES notation for 1-[1-[3-(2-bromo-3,5-dimethoxyphenyl)-4-oxoquinazolin-2-yl]ethyl]-3-(4-methoxyphenyl)-1-propylurea?
The canonical SMILES for 1-[1-[3-(2-bromo-3,5-dimethoxyphenyl)-4-oxoquinazolin-2-yl]ethyl]-3-(4-methoxyphenyl)-1-propylurea is CCCN(C(=O)Nc1ccc(OC)cc1)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-(4-methoxyphenyl)-1-propylurea?
The InChIKey is IRNCNIKRFOJYOT-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H31BrN4O5/c1-6-15-33(29(36)31-19-11-13-20(37-3)14-12-19)18(2)27-32-23-10-8-7-9-22(23)28(35)34(27)24-16-21(38-4)17-25(39-5)26(24)30/h7-14,16-18H,6,15H2,1-5H3,(H,31,36).
What are the key properties of 1-[1-[3-(2-bromo-3,5-dimethoxyphenyl)-4-oxoquinazolin-2-yl]ethyl]-3-(4-methoxyphenyl)-1-propylurea?
1-[1-[3-(2-bromo-3,5-dimethoxyphenyl)-4-oxoquinazolin-2-yl]ethyl]-3-(4-methoxyphenyl)-1-propylurea has a molecular weight of 595.49 g/mol, XLogP of 6.18, 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-(4-methoxyphenyl)-1-propylurea is sourced from PubChem (CID 42657684), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).