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

C28H35BrN4O4 — CID 42722152

IUPAC1-[1-[3-(2-bromo-3,5-dimethoxyphenyl)-4-oxoquinazolin-2-yl]ethyl]-3-cyclohexyl-1-propylurea
SMILESCCCN(C(=O)NC1CCCCC1)C(C)c1nc2ccccc2c(=O)n1-c1cc(OC)cc(OC)c1Br
InChIInChI=1S/C28H35BrN4O4/c1-5-15-32(28(35)30-19-11-7-6-8-12-19)18(2)26-31-22-14-10-9-13-21(22)27(34)33(26)23-16-20(36-3)17-24(37-4)25(23)29/h9-10,13-14,16-19H,5-8,11-12,15H2,1-4H3,(H,30,35)
InChIKeyJAXURLONKAJPMO-UHFFFAOYSA-N
MW571.52 g/mol
LogP5.98
Rot. Bonds8

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

1-[1-[3-(2-bromo-3,5-dimethoxyphenyl)-4-oxoquinazolin-2-yl]ethyl]-3-cyclohexyl-1-propylurea (PubChem CID 42722152) has the molecular formula C28H35BrN4O4 and a molecular weight of 571.52 g/mol. Its IUPAC name is 1-[1-[3-(2-bromo-3,5-dimethoxyphenyl)-4-oxoquinazolin-2-yl]ethyl]-3-cyclohexyl-1-propylurea.

Molecular Properties

Compound Name1-[1-[3-(2-bromo-3,5-dimethoxyphenyl)-4-oxoquinazolin-2-yl]ethyl]-3-cyclohexyl-1-propylurea
PubChem CID42722152
Molecular FormulaC28H35BrN4O4
Molecular Weight571.52 g/mol
Exact Mass570.18
IUPAC Name1-[1-[3-(2-bromo-3,5-dimethoxyphenyl)-4-oxoquinazolin-2-yl]ethyl]-3-cyclohexyl-1-propylurea
SMILESCCCN(C(=O)NC1CCCCC1)C(C)c1nc2ccccc2c(=O)n1-c1cc(OC)cc(OC)c1Br
InChIInChI=1S/C28H35BrN4O4/c1-5-15-32(28(35)30-19-11-7-6-8-12-19)18(2)26-31-22-14-10-9-13-21(22)27(34)33(26)23-16-20(36-3)17-24(37-4)25(23)29/h9-10,13-14,16-19H,5-8,11-12,15H2,1-4H3,(H,30,35)
InChIKeyJAXURLONKAJPMO-UHFFFAOYSA-N
XLogP5.98
TPSA85.69 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500571.52
LogP ≤ 55.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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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]-3-(4-methoxyphenyl)-1-propylurea
CID 42657684
N-[1-[3-(2-bromo-3,5-dimethoxyphenyl)-4-oxoquinazolin-2-yl]ethyl]-N-hexylcyclohexanecarboxamide
CID 42726524
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-butyl-3-cyclopentylpropanamide
CID 3936336
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]-N-(2-phenylethyl)cyclobutanecarboxamide
CID 3937987
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]-2-methyl-N-(2-phenylethyl)propanamide
CID 42723545
N-[1-[3-(2-bromo-3,5-dimethoxyphenyl)-4-oxoquinazolin-2-yl]ethyl]-3,5-dimethoxy-N-(3-methylbutyl)benzamide
CID 4037310

Frequently Asked Questions

What is the IUPAC name of 1-[1-[3-(2-bromo-3,5-dimethoxyphenyl)-4-oxoquinazolin-2-yl]ethyl]-3-cyclohexyl-1-propylurea?
The IUPAC name of 1-[1-[3-(2-bromo-3,5-dimethoxyphenyl)-4-oxoquinazolin-2-yl]ethyl]-3-cyclohexyl-1-propylurea (CID 42722152) is 1-[1-[3-(2-bromo-3,5-dimethoxyphenyl)-4-oxoquinazolin-2-yl]ethyl]-3-cyclohexyl-1-propylurea.
What is the SMILES notation for 1-[1-[3-(2-bromo-3,5-dimethoxyphenyl)-4-oxoquinazolin-2-yl]ethyl]-3-cyclohexyl-1-propylurea?
The canonical SMILES for 1-[1-[3-(2-bromo-3,5-dimethoxyphenyl)-4-oxoquinazolin-2-yl]ethyl]-3-cyclohexyl-1-propylurea is CCCN(C(=O)NC1CCCCC1)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-cyclohexyl-1-propylurea?
The InChIKey is JAXURLONKAJPMO-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H35BrN4O4/c1-5-15-32(28(35)30-19-11-7-6-8-12-19)18(2)26-31-22-14-10-9-13-21(22)27(34)33(26)23-16-20(36-3)17-24(37-4)25(23)29/h9-10,13-14,16-19H,5-8,11-12,15H2,1-4H3,(H,30,35).
What are the key properties of 1-[1-[3-(2-bromo-3,5-dimethoxyphenyl)-4-oxoquinazolin-2-yl]ethyl]-3-cyclohexyl-1-propylurea?
1-[1-[3-(2-bromo-3,5-dimethoxyphenyl)-4-oxoquinazolin-2-yl]ethyl]-3-cyclohexyl-1-propylurea has a molecular weight of 571.52 g/mol, XLogP of 5.98, 8 rotatable bonds, 1 hydrogen bond donors, and 6 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-cyclohexyl-1-propylurea is sourced from PubChem (CID 42722152), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).