1-(4-bromo-2-methylphenyl)-3-[2-(2-methylpropyl)-1-oxoisoquinolin-4-yl]urea

C21H22BrN3O2 — CID 20924392

IUPAC1-(4-bromo-2-methylphenyl)-3-[2-(2-methylpropyl)-1-oxoisoquinolin-4-yl]urea
SMILESCc1cc(Br)ccc1NC(=O)Nc1cn(CC(C)C)c(=O)c2ccccc12
InChIInChI=1S/C21H22BrN3O2/c1-13(2)11-25-12-19(16-6-4-5-7-17(16)20(25)26)24-21(27)23-18-9-8-15(22)10-14(18)3/h4-10,12-13H,11H2,1-3H3,(H2,23,24,27)
InChIKeyCKGKYSFNDMPWPH-UHFFFAOYSA-N
MW428.33 g/mol
LogP5.37
Rot. Bonds4

About 1-(4-bromo-2-methylphenyl)-3-[2-(2-methylpropyl)-1-oxoisoquinolin-4-yl]urea

1-(4-bromo-2-methylphenyl)-3-[2-(2-methylpropyl)-1-oxoisoquinolin-4-yl]urea (PubChem CID 20924392) has the molecular formula C21H22BrN3O2 and a molecular weight of 428.33 g/mol. Its IUPAC name is 1-(4-bromo-2-methylphenyl)-3-[2-(2-methylpropyl)-1-oxoisoquinolin-4-yl]urea.

Molecular Properties

Compound Name1-(4-bromo-2-methylphenyl)-3-[2-(2-methylpropyl)-1-oxoisoquinolin-4-yl]urea
PubChem CID20924392
Molecular FormulaC21H22BrN3O2
Molecular Weight428.33 g/mol
Exact Mass427.09
IUPAC Name1-(4-bromo-2-methylphenyl)-3-[2-(2-methylpropyl)-1-oxoisoquinolin-4-yl]urea
SMILESCc1cc(Br)ccc1NC(=O)Nc1cn(CC(C)C)c(=O)c2ccccc12
InChIInChI=1S/C21H22BrN3O2/c1-13(2)11-25-12-19(16-6-4-5-7-17(16)20(25)26)24-21(27)23-18-9-8-15(22)10-14(18)3/h4-10,12-13H,11H2,1-3H3,(H2,23,24,27)
InChIKeyCKGKYSFNDMPWPH-UHFFFAOYSA-N
XLogP5.37
TPSA63.13 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500428.33
LogP ≤ 55.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze 1-(4-bromo-2-methylphenyl)-3-[2-(2-methylpropyl)-1-oxoisoquinolin-4-yl]urea with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-(5-methyl-1,2-oxazol-3-yl)-3-[2-(2-methylpropyl)-1-oxoisoquinolin-4-yl]urea
CID 20924386
N-[2-(4-bromo-2-methylanilino)-2-oxoethyl]-N-methyl-1-(2-methylpropyl)indole-3-carboxamide
CID 55914201
1-(5-chloro-2-pyridinyl)-3-[2-(2-methylpropyl)-1-oxoisoquinolin-4-yl]urea
CID 20924479
1-(4-bromo-2-methylphenyl)-3-(2-methylphenyl)urea
CID 108894214
1-(2-methylphenyl)-3-[2-(2-methylpropyl)-1-oxoisoquinolin-4-yl]-1-propylurea
CID 20924440
2,6-dimethyl-N-[2-(2-methylpropyl)-1-oxoisoquinolin-4-yl]piperidine-1-carboxamide
CID 20924488
1-[2-(2,6-dimethylpiperidin-1-yl)ethyl]-3-[2-(2-methylpropyl)-1-oxoisoquinolin-4-yl]urea
CID 20924559
N-[2-(4-bromo-2-methylanilino)-2-oxoethyl]-N-methyl-2-(4-methyl-1-oxophthalazin-2-yl)acetamide
CID 36655132
1-(4-bromo-2-methylphenyl)-3-(4-propan-2-ylphenyl)urea
CID 108991649
N-(4-bromo-2-methylphenyl)-2-(3,4-dimethylphenyl)-1-oxoisoquinoline-4-carboxamide
CID 4571740
N-(4-bromo-2-methylphenyl)-2-(8-methyl-4-oxoquinazolin-3-yl)acetamide
CID 51264976
2-[[2-(4-bromo-2-methylanilino)-2-oxoethyl]-methylamino]-N-naphthalen-1-ylpropanamide
CID 17425599

Frequently Asked Questions

What is the IUPAC name of 1-(4-bromo-2-methylphenyl)-3-[2-(2-methylpropyl)-1-oxoisoquinolin-4-yl]urea?
The IUPAC name of 1-(4-bromo-2-methylphenyl)-3-[2-(2-methylpropyl)-1-oxoisoquinolin-4-yl]urea (CID 20924392) is 1-(4-bromo-2-methylphenyl)-3-[2-(2-methylpropyl)-1-oxoisoquinolin-4-yl]urea.
What is the SMILES notation for 1-(4-bromo-2-methylphenyl)-3-[2-(2-methylpropyl)-1-oxoisoquinolin-4-yl]urea?
The canonical SMILES for 1-(4-bromo-2-methylphenyl)-3-[2-(2-methylpropyl)-1-oxoisoquinolin-4-yl]urea is Cc1cc(Br)ccc1NC(=O)Nc1cn(CC(C)C)c(=O)c2ccccc12.
What is the InChIKey of 1-(4-bromo-2-methylphenyl)-3-[2-(2-methylpropyl)-1-oxoisoquinolin-4-yl]urea?
The InChIKey is CKGKYSFNDMPWPH-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22BrN3O2/c1-13(2)11-25-12-19(16-6-4-5-7-17(16)20(25)26)24-21(27)23-18-9-8-15(22)10-14(18)3/h4-10,12-13H,11H2,1-3H3,(H2,23,24,27).
What are the key properties of 1-(4-bromo-2-methylphenyl)-3-[2-(2-methylpropyl)-1-oxoisoquinolin-4-yl]urea?
1-(4-bromo-2-methylphenyl)-3-[2-(2-methylpropyl)-1-oxoisoquinolin-4-yl]urea has a molecular weight of 428.33 g/mol, XLogP of 5.37, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-bromo-2-methylphenyl)-3-[2-(2-methylpropyl)-1-oxoisoquinolin-4-yl]urea is sourced from PubChem (CID 20924392), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).