1-benzyl-3-(2-bromophenyl)-1-[1-(3-methyl-4-oxoquinazolin-2-yl)propyl]urea

C26H25BrN4O2 — CID 42712571

IUPAC1-benzyl-3-(2-bromophenyl)-1-[1-(3-methyl-4-oxoquinazolin-2-yl)propyl]urea
SMILESCCC(c1nc2ccccc2c(=O)n1C)N(Cc1ccccc1)C(=O)Nc1ccccc1Br
InChIInChI=1S/C26H25BrN4O2/c1-3-23(24-28-21-15-9-7-13-19(21)25(32)30(24)2)31(17-18-11-5-4-6-12-18)26(33)29-22-16-10-8-14-20(22)27/h4-16,23H,3,17H2,1-2H3,(H,29,33)
InChIKeyQFMCLDSTLZUPLM-UHFFFAOYSA-N
MW505.42 g/mol
LogP5.88
Rot. Bonds6

About 1-benzyl-3-(2-bromophenyl)-1-[1-(3-methyl-4-oxoquinazolin-2-yl)propyl]urea

1-benzyl-3-(2-bromophenyl)-1-[1-(3-methyl-4-oxoquinazolin-2-yl)propyl]urea (PubChem CID 42712571) has the molecular formula C26H25BrN4O2 and a molecular weight of 505.42 g/mol. Its IUPAC name is 1-benzyl-3-(2-bromophenyl)-1-[1-(3-methyl-4-oxoquinazolin-2-yl)propyl]urea.

Molecular Properties

Compound Name1-benzyl-3-(2-bromophenyl)-1-[1-(3-methyl-4-oxoquinazolin-2-yl)propyl]urea
PubChem CID42712571
Molecular FormulaC26H25BrN4O2
Molecular Weight505.42 g/mol
Exact Mass504.12
IUPAC Name1-benzyl-3-(2-bromophenyl)-1-[1-(3-methyl-4-oxoquinazolin-2-yl)propyl]urea
SMILESCCC(c1nc2ccccc2c(=O)n1C)N(Cc1ccccc1)C(=O)Nc1ccccc1Br
InChIInChI=1S/C26H25BrN4O2/c1-3-23(24-28-21-15-9-7-13-19(21)25(32)30(24)2)31(17-18-11-5-4-6-12-18)26(33)29-22-16-10-8-14-20(22)27/h4-16,23H,3,17H2,1-2H3,(H,29,33)
InChIKeyQFMCLDSTLZUPLM-UHFFFAOYSA-N
XLogP5.88
TPSA67.23 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500505.42
LogP ≤ 55.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

3-(2-bromophenyl)-1-(furan-2-ylmethyl)-1-[1-(3-methyl-4-oxoquinazolin-2-yl)propyl]urea
CID 42712578
3-(2-bromophenyl)-1-[1-(3-methyl-4-oxoquinazolin-2-yl)ethyl]-1-(2-phenylethyl)urea
CID 42713122
1-ethyl-1-[1-(3-methyl-4-oxoquinazolin-2-yl)propyl]-3-naphthalen-1-ylurea
CID 42712560
1-[1-(3-methyl-4-oxoquinazolin-2-yl)propyl]-3-naphthalen-1-yl-1-(2-phenylethyl)urea
CID 4025783
3-(2-bromophenyl)-1-butyl-1-[1-(4-oxo-3-propylquinazolin-2-yl)propyl]urea
CID 42713772
1-benzyl-1-[1-[3-(4-bromophenyl)-4-oxoquinazolin-2-yl]propyl]-3-(2,3-dichlorophenyl)urea
CID 3893628
1-[1-(3-methyl-4-oxoquinazolin-2-yl)propyl]-3-(2-methylphenyl)-1-pentylurea
CID 42717824
1-benzyl-3-(2-methylphenyl)-1-[1-[3-(3-methylphenyl)-4-oxoquinazolin-2-yl]propyl]urea
CID 42718679
1-[1-(3-benzyl-4-oxoquinazolin-2-yl)ethyl]-3-(2-bromophenyl)-1-butylurea
CID 42713867
3-(2-bromophenyl)-1-[1-[3-(4-ethoxyphenyl)-4-oxoquinazolin-2-yl]propyl]-1-propylurea
CID 3497094
1-hexyl-3-(2-methoxyphenyl)-1-[1-(3-methyl-4-oxoquinazolin-2-yl)propyl]urea
CID 42713559
1-benzyl-3-(2-bromophenyl)-1-[1-(6-chloro-3-ethyl-4-oxoquinazolin-2-yl)ethyl]urea
CID 42657422

Frequently Asked Questions

What is the IUPAC name of 1-benzyl-3-(2-bromophenyl)-1-[1-(3-methyl-4-oxoquinazolin-2-yl)propyl]urea?
The IUPAC name of 1-benzyl-3-(2-bromophenyl)-1-[1-(3-methyl-4-oxoquinazolin-2-yl)propyl]urea (CID 42712571) is 1-benzyl-3-(2-bromophenyl)-1-[1-(3-methyl-4-oxoquinazolin-2-yl)propyl]urea.
What is the SMILES notation for 1-benzyl-3-(2-bromophenyl)-1-[1-(3-methyl-4-oxoquinazolin-2-yl)propyl]urea?
The canonical SMILES for 1-benzyl-3-(2-bromophenyl)-1-[1-(3-methyl-4-oxoquinazolin-2-yl)propyl]urea is CCC(c1nc2ccccc2c(=O)n1C)N(Cc1ccccc1)C(=O)Nc1ccccc1Br.
What is the InChIKey of 1-benzyl-3-(2-bromophenyl)-1-[1-(3-methyl-4-oxoquinazolin-2-yl)propyl]urea?
The InChIKey is QFMCLDSTLZUPLM-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H25BrN4O2/c1-3-23(24-28-21-15-9-7-13-19(21)25(32)30(24)2)31(17-18-11-5-4-6-12-18)26(33)29-22-16-10-8-14-20(22)27/h4-16,23H,3,17H2,1-2H3,(H,29,33).
What are the key properties of 1-benzyl-3-(2-bromophenyl)-1-[1-(3-methyl-4-oxoquinazolin-2-yl)propyl]urea?
1-benzyl-3-(2-bromophenyl)-1-[1-(3-methyl-4-oxoquinazolin-2-yl)propyl]urea has a molecular weight of 505.42 g/mol, XLogP of 5.88, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-benzyl-3-(2-bromophenyl)-1-[1-(3-methyl-4-oxoquinazolin-2-yl)propyl]urea is sourced from PubChem (CID 42712571), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).