1-(5-chloro-2-methylphenyl)-3-[2-(2-methylpropyl)-1-oxoisoquinolin-4-yl]urea

C21H22ClN3O2 — CID 15987616

IUPAC1-(5-chloro-2-methylphenyl)-3-[2-(2-methylpropyl)-1-oxoisoquinolin-4-yl]urea
SMILESCc1ccc(Cl)cc1NC(=O)Nc1cn(CC(C)C)c(=O)c2ccccc12
InChIInChI=1S/C21H22ClN3O2/c1-13(2)11-25-12-19(16-6-4-5-7-17(16)20(25)26)24-21(27)23-18-10-15(22)9-8-14(18)3/h4-10,12-13H,11H2,1-3H3,(H2,23,24,27)
InChIKeyYAGGUBMJYYSIOK-UHFFFAOYSA-N
MW383.88 g/mol
LogP5.26
Rot. Bonds4

About 1-(5-chloro-2-methylphenyl)-3-[2-(2-methylpropyl)-1-oxoisoquinolin-4-yl]urea

1-(5-chloro-2-methylphenyl)-3-[2-(2-methylpropyl)-1-oxoisoquinolin-4-yl]urea (PubChem CID 15987616) has the molecular formula C21H22ClN3O2 and a molecular weight of 383.88 g/mol. Its IUPAC name is 1-(5-chloro-2-methylphenyl)-3-[2-(2-methylpropyl)-1-oxoisoquinolin-4-yl]urea.

Molecular Properties

Compound Name1-(5-chloro-2-methylphenyl)-3-[2-(2-methylpropyl)-1-oxoisoquinolin-4-yl]urea
PubChem CID15987616
Molecular FormulaC21H22ClN3O2
Molecular Weight383.88 g/mol
Exact Mass383.14
IUPAC Name1-(5-chloro-2-methylphenyl)-3-[2-(2-methylpropyl)-1-oxoisoquinolin-4-yl]urea
SMILESCc1ccc(Cl)cc1NC(=O)Nc1cn(CC(C)C)c(=O)c2ccccc12
InChIInChI=1S/C21H22ClN3O2/c1-13(2)11-25-12-19(16-6-4-5-7-17(16)20(25)26)24-21(27)23-18-10-15(22)9-8-14(18)3/h4-10,12-13H,11H2,1-3H3,(H2,23,24,27)
InChIKeyYAGGUBMJYYSIOK-UHFFFAOYSA-N
XLogP5.26
TPSA63.13 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500383.88
LogP ≤ 55.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-(5-chloro-2-methylphenyl)-3-[2-(2-methylpropyl)-1-oxoisoquinolin-4-yl]urea?
The IUPAC name of 1-(5-chloro-2-methylphenyl)-3-[2-(2-methylpropyl)-1-oxoisoquinolin-4-yl]urea (CID 15987616) is 1-(5-chloro-2-methylphenyl)-3-[2-(2-methylpropyl)-1-oxoisoquinolin-4-yl]urea.
What is the SMILES notation for 1-(5-chloro-2-methylphenyl)-3-[2-(2-methylpropyl)-1-oxoisoquinolin-4-yl]urea?
The canonical SMILES for 1-(5-chloro-2-methylphenyl)-3-[2-(2-methylpropyl)-1-oxoisoquinolin-4-yl]urea is Cc1ccc(Cl)cc1NC(=O)Nc1cn(CC(C)C)c(=O)c2ccccc12.
What is the InChIKey of 1-(5-chloro-2-methylphenyl)-3-[2-(2-methylpropyl)-1-oxoisoquinolin-4-yl]urea?
The InChIKey is YAGGUBMJYYSIOK-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22ClN3O2/c1-13(2)11-25-12-19(16-6-4-5-7-17(16)20(25)26)24-21(27)23-18-10-15(22)9-8-14(18)3/h4-10,12-13H,11H2,1-3H3,(H2,23,24,27).
What are the key properties of 1-(5-chloro-2-methylphenyl)-3-[2-(2-methylpropyl)-1-oxoisoquinolin-4-yl]urea?
1-(5-chloro-2-methylphenyl)-3-[2-(2-methylpropyl)-1-oxoisoquinolin-4-yl]urea has a molecular weight of 383.88 g/mol, XLogP of 5.26, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(5-chloro-2-methylphenyl)-3-[2-(2-methylpropyl)-1-oxoisoquinolin-4-yl]urea is sourced from PubChem (CID 15987616), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).