3-(2-bromophenyl)-1-[1-[3-(4-ethoxyphenyl)-4-oxoquinazolin-2-yl]propyl]-1-propylurea

C29H31BrN4O3 — CID 3497094

IUPAC3-(2-bromophenyl)-1-[1-[3-(4-ethoxyphenyl)-4-oxoquinazolin-2-yl]propyl]-1-propylurea
SMILESCCCN(C(=O)Nc1ccccc1Br)C(CC)c1nc2ccccc2c(=O)n1-c1ccc(OCC)cc1
InChIInChI=1S/C29H31BrN4O3/c1-4-19-33(29(36)32-25-14-10-8-12-23(25)30)26(5-2)27-31-24-13-9-7-11-22(24)28(35)34(27)20-15-17-21(18-16-20)37-6-3/h7-18,26H,4-6,19H2,1-3H3,(H,32,36)
InChIKeyIWFOMOQXBYBHNB-UHFFFAOYSA-N
MW563.50 g/mol
LogP6.94
Rot. Bonds9

About 3-(2-bromophenyl)-1-[1-[3-(4-ethoxyphenyl)-4-oxoquinazolin-2-yl]propyl]-1-propylurea

3-(2-bromophenyl)-1-[1-[3-(4-ethoxyphenyl)-4-oxoquinazolin-2-yl]propyl]-1-propylurea (PubChem CID 3497094) has the molecular formula C29H31BrN4O3 and a molecular weight of 563.50 g/mol. Its IUPAC name is 3-(2-bromophenyl)-1-[1-[3-(4-ethoxyphenyl)-4-oxoquinazolin-2-yl]propyl]-1-propylurea.

Molecular Properties

Compound Name3-(2-bromophenyl)-1-[1-[3-(4-ethoxyphenyl)-4-oxoquinazolin-2-yl]propyl]-1-propylurea
PubChem CID3497094
Molecular FormulaC29H31BrN4O3
Molecular Weight563.50 g/mol
Exact Mass562.16
IUPAC Name3-(2-bromophenyl)-1-[1-[3-(4-ethoxyphenyl)-4-oxoquinazolin-2-yl]propyl]-1-propylurea
SMILESCCCN(C(=O)Nc1ccccc1Br)C(CC)c1nc2ccccc2c(=O)n1-c1ccc(OCC)cc1
InChIInChI=1S/C29H31BrN4O3/c1-4-19-33(29(36)32-25-14-10-8-12-23(25)30)26(5-2)27-31-24-13-9-7-11-22(24)28(35)34(27)20-15-17-21(18-16-20)37-6-3/h7-18,26H,4-6,19H2,1-3H3,(H,32,36)
InChIKeyIWFOMOQXBYBHNB-UHFFFAOYSA-N
XLogP6.94
TPSA76.46 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500563.50
LogP ≤ 56.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 3-(2-bromophenyl)-1-[1-[3-(4-ethoxyphenyl)-4-oxoquinazolin-2-yl]propyl]-1-propylurea with MolForge

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Related Compounds

3-(2-bromophenyl)-1-butyl-1-[1-[3-(4-ethoxyphenyl)-4-oxoquinazolin-2-yl]propyl]urea
CID 5131817
3-(2-methoxyphenyl)-1-[1-[3-(4-methoxyphenyl)-4-oxoquinazolin-2-yl]propyl]-1-propylurea
CID 42718730
1-[1-[3-(4-methoxyphenyl)-4-oxoquinazolin-2-yl]propyl]-1-propyl-3-[2-(trifluoromethyl)phenyl]urea
CID 42718726
1-butyl-3-tert-butyl-1-[1-[3-(4-ethoxyphenyl)-4-oxoquinazolin-2-yl]propyl]urea
CID 42716709
3-(2,3-dichlorophenyl)-1-[1-(4-oxo-3-phenylquinazolin-2-yl)propyl]-1-propylurea
CID 42716184
1-[1-[3-(4-ethoxyphenyl)-4-oxoquinazolin-2-yl]propyl]-1-(2-phenylethyl)-3-(4-propan-2-ylphenyl)urea
CID 4215387
1-(2-methoxyethyl)-3-(2-methoxyphenyl)-1-[1-[3-(4-methoxyphenyl)-4-oxoquinazolin-2-yl]propyl]urea
CID 4023310
1-butyl-3-(2-methylphenyl)-1-[1-(4-oxo-3-phenylquinazolin-2-yl)propyl]urea
CID 42716190
3-(2-bromophenyl)-1-butyl-1-[1-(4-oxo-3-propylquinazolin-2-yl)propyl]urea
CID 42713772
2,4-dichloro-N-[1-[3-(4-ethoxyphenyl)-4-oxoquinazolin-2-yl]propyl]-N-propylbenzamide
CID 4561997
1-[1-[3-(3-methylphenyl)-4-oxoquinazolin-2-yl]propyl]-3-naphthalen-1-yl-1-propylurea
CID 42718648
1-[1-[3-(4-bromophenyl)-4-oxoquinazolin-2-yl]propyl]-1-hexyl-3-(4-methoxyphenyl)urea
CID 42719566

Frequently Asked Questions

What is the IUPAC name of 3-(2-bromophenyl)-1-[1-[3-(4-ethoxyphenyl)-4-oxoquinazolin-2-yl]propyl]-1-propylurea?
The IUPAC name of 3-(2-bromophenyl)-1-[1-[3-(4-ethoxyphenyl)-4-oxoquinazolin-2-yl]propyl]-1-propylurea (CID 3497094) is 3-(2-bromophenyl)-1-[1-[3-(4-ethoxyphenyl)-4-oxoquinazolin-2-yl]propyl]-1-propylurea.
What is the SMILES notation for 3-(2-bromophenyl)-1-[1-[3-(4-ethoxyphenyl)-4-oxoquinazolin-2-yl]propyl]-1-propylurea?
The canonical SMILES for 3-(2-bromophenyl)-1-[1-[3-(4-ethoxyphenyl)-4-oxoquinazolin-2-yl]propyl]-1-propylurea is CCCN(C(=O)Nc1ccccc1Br)C(CC)c1nc2ccccc2c(=O)n1-c1ccc(OCC)cc1.
What is the InChIKey of 3-(2-bromophenyl)-1-[1-[3-(4-ethoxyphenyl)-4-oxoquinazolin-2-yl]propyl]-1-propylurea?
The InChIKey is IWFOMOQXBYBHNB-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H31BrN4O3/c1-4-19-33(29(36)32-25-14-10-8-12-23(25)30)26(5-2)27-31-24-13-9-7-11-22(24)28(35)34(27)20-15-17-21(18-16-20)37-6-3/h7-18,26H,4-6,19H2,1-3H3,(H,32,36).
What are the key properties of 3-(2-bromophenyl)-1-[1-[3-(4-ethoxyphenyl)-4-oxoquinazolin-2-yl]propyl]-1-propylurea?
3-(2-bromophenyl)-1-[1-[3-(4-ethoxyphenyl)-4-oxoquinazolin-2-yl]propyl]-1-propylurea has a molecular weight of 563.50 g/mol, XLogP of 6.94, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-bromophenyl)-1-[1-[3-(4-ethoxyphenyl)-4-oxoquinazolin-2-yl]propyl]-1-propylurea is sourced from PubChem (CID 3497094), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).