3-(2-bromophenyl)-1-[1-(3-methyl-4-oxoquinazolin-2-yl)ethyl]-1-(2-phenylethyl)urea

C26H25BrN4O2 — CID 42713122

IUPAC3-(2-bromophenyl)-1-[1-(3-methyl-4-oxoquinazolin-2-yl)ethyl]-1-(2-phenylethyl)urea
SMILESCC(c1nc2ccccc2c(=O)n1C)N(CCc1ccccc1)C(=O)Nc1ccccc1Br
InChIInChI=1S/C26H25BrN4O2/c1-18(24-28-22-14-8-6-12-20(22)25(32)30(24)2)31(17-16-19-10-4-3-5-11-19)26(33)29-23-15-9-7-13-21(23)27/h3-15,18H,16-17H2,1-2H3,(H,29,33)
InChIKeyYLUVCADIQHFFRH-UHFFFAOYSA-N
MW505.42 g/mol
LogP5.53
Rot. Bonds6

About 3-(2-bromophenyl)-1-[1-(3-methyl-4-oxoquinazolin-2-yl)ethyl]-1-(2-phenylethyl)urea

3-(2-bromophenyl)-1-[1-(3-methyl-4-oxoquinazolin-2-yl)ethyl]-1-(2-phenylethyl)urea (PubChem CID 42713122) has the molecular formula C26H25BrN4O2 and a molecular weight of 505.42 g/mol. Its IUPAC name is 3-(2-bromophenyl)-1-[1-(3-methyl-4-oxoquinazolin-2-yl)ethyl]-1-(2-phenylethyl)urea.

Molecular Properties

Compound Name3-(2-bromophenyl)-1-[1-(3-methyl-4-oxoquinazolin-2-yl)ethyl]-1-(2-phenylethyl)urea
PubChem CID42713122
Molecular FormulaC26H25BrN4O2
Molecular Weight505.42 g/mol
Exact Mass504.12
IUPAC Name3-(2-bromophenyl)-1-[1-(3-methyl-4-oxoquinazolin-2-yl)ethyl]-1-(2-phenylethyl)urea
SMILESCC(c1nc2ccccc2c(=O)n1C)N(CCc1ccccc1)C(=O)Nc1ccccc1Br
InChIInChI=1S/C26H25BrN4O2/c1-18(24-28-22-14-8-6-12-20(22)25(32)30(24)2)31(17-16-19-10-4-3-5-11-19)26(33)29-23-15-9-7-13-21(23)27/h3-15,18H,16-17H2,1-2H3,(H,29,33)
InChIKeyYLUVCADIQHFFRH-UHFFFAOYSA-N
XLogP5.53
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 ≤ 55.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

1-benzyl-3-(2-bromophenyl)-1-[1-(3-methyl-4-oxoquinazolin-2-yl)propyl]urea
CID 42712571
1-[1-(3-benzyl-4-oxoquinazolin-2-yl)ethyl]-3-(2-bromophenyl)-1-butylurea
CID 42713867
1-[1-(3-methyl-4-oxoquinazolin-2-yl)propyl]-3-naphthalen-1-yl-1-(2-phenylethyl)urea
CID 4025783
3-(2,3-dichlorophenyl)-1-[1-(3-methyl-4-oxoquinazolin-2-yl)ethyl]-1-propylurea
CID 42712752
3-(2-bromophenyl)-1-(furan-2-ylmethyl)-1-[1-(3-methyl-4-oxoquinazolin-2-yl)propyl]urea
CID 42712578
1-[2-(dimethylamino)ethyl]-3-[2,6-di(propan-2-yl)phenyl]-1-[1-(3-methyl-4-oxoquinazolin-2-yl)ethyl]urea
CID 42714279
3-(2-bromophenyl)-1-butyl-1-[1-(4-oxo-3-propylquinazolin-2-yl)propyl]urea
CID 42713772
3-[2,6-di(propan-2-yl)phenyl]-1-ethyl-1-[1-(3-methyl-4-oxoquinazolin-2-yl)ethyl]urea
CID 42712537
N-benzyl-N-[1-(3-methyl-4-oxoquinazolin-2-yl)ethyl]propanamide
CID 42711039
N-(3-methylbutyl)-N-[1-(3-methyl-4-oxoquinazolin-2-yl)ethyl]-2-phenylacetamide
CID 42717045
1-[1-[3-(2,5-dimethylphenyl)-4-oxoquinazolin-2-yl]ethyl]-3-phenyl-1-(2-phenylethyl)urea
CID 42720705
1-[1-[3-(2-bromo-3,5-dimethoxyphenyl)-4-oxoquinazolin-2-yl]ethyl]-3-(2-bromophenyl)-1-(2-methoxyethyl)urea
CID 42722132

Frequently Asked Questions

What is the IUPAC name of 3-(2-bromophenyl)-1-[1-(3-methyl-4-oxoquinazolin-2-yl)ethyl]-1-(2-phenylethyl)urea?
The IUPAC name of 3-(2-bromophenyl)-1-[1-(3-methyl-4-oxoquinazolin-2-yl)ethyl]-1-(2-phenylethyl)urea (CID 42713122) is 3-(2-bromophenyl)-1-[1-(3-methyl-4-oxoquinazolin-2-yl)ethyl]-1-(2-phenylethyl)urea.
What is the SMILES notation for 3-(2-bromophenyl)-1-[1-(3-methyl-4-oxoquinazolin-2-yl)ethyl]-1-(2-phenylethyl)urea?
The canonical SMILES for 3-(2-bromophenyl)-1-[1-(3-methyl-4-oxoquinazolin-2-yl)ethyl]-1-(2-phenylethyl)urea is CC(c1nc2ccccc2c(=O)n1C)N(CCc1ccccc1)C(=O)Nc1ccccc1Br.
What is the InChIKey of 3-(2-bromophenyl)-1-[1-(3-methyl-4-oxoquinazolin-2-yl)ethyl]-1-(2-phenylethyl)urea?
The InChIKey is YLUVCADIQHFFRH-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H25BrN4O2/c1-18(24-28-22-14-8-6-12-20(22)25(32)30(24)2)31(17-16-19-10-4-3-5-11-19)26(33)29-23-15-9-7-13-21(23)27/h3-15,18H,16-17H2,1-2H3,(H,29,33).
What are the key properties of 3-(2-bromophenyl)-1-[1-(3-methyl-4-oxoquinazolin-2-yl)ethyl]-1-(2-phenylethyl)urea?
3-(2-bromophenyl)-1-[1-(3-methyl-4-oxoquinazolin-2-yl)ethyl]-1-(2-phenylethyl)urea has a molecular weight of 505.42 g/mol, XLogP of 5.53, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-bromophenyl)-1-[1-(3-methyl-4-oxoquinazolin-2-yl)ethyl]-1-(2-phenylethyl)urea is sourced from PubChem (CID 42713122), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).