1-phenyl-3-(3-pyridin-2-ylisoquinolin-1-yl)urea

C21H16N4O — CID 10640891

IUPAC1-phenyl-3-(3-pyridin-2-ylisoquinolin-1-yl)urea
SMILESO=C(Nc1ccccc1)Nc1nc(-c2ccccn2)cc2ccccc12
InChIInChI=1S/C21H16N4O/c26-21(23-16-9-2-1-3-10-16)25-20-17-11-5-4-8-15(17)14-19(24-20)18-12-6-7-13-22-18/h1-14H,(H2,23,24,25,26)
InChIKeyIJXVHHOSRPNGFG-UHFFFAOYSA-N
MW340.39 g/mol
LogP4.94
Rot. Bonds3

About 1-phenyl-3-(3-pyridin-2-ylisoquinolin-1-yl)urea

1-phenyl-3-(3-pyridin-2-ylisoquinolin-1-yl)urea (PubChem CID 10640891) has the molecular formula C21H16N4O and a molecular weight of 340.39 g/mol. Its IUPAC name is 1-phenyl-3-(3-pyridin-2-ylisoquinolin-1-yl)urea.

Molecular Properties

Compound Name1-phenyl-3-(3-pyridin-2-ylisoquinolin-1-yl)urea
PubChem CID10640891
Molecular FormulaC21H16N4O
Molecular Weight340.39 g/mol
Exact Mass340.13
IUPAC Name1-phenyl-3-(3-pyridin-2-ylisoquinolin-1-yl)urea
SMILESO=C(Nc1ccccc1)Nc1nc(-c2ccccn2)cc2ccccc12
InChIInChI=1S/C21H16N4O/c26-21(23-16-9-2-1-3-10-16)25-20-17-11-5-4-8-15(17)14-19(24-20)18-12-6-7-13-22-18/h1-14H,(H2,23,24,25,26)
InChIKeyIJXVHHOSRPNGFG-UHFFFAOYSA-N
XLogP4.94
TPSA66.91 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.39
LogP ≤ 54.94
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-phenyl-3-(3-pyridin-2-ylisoquinolin-1-yl)urea?
The IUPAC name of 1-phenyl-3-(3-pyridin-2-ylisoquinolin-1-yl)urea (CID 10640891) is 1-phenyl-3-(3-pyridin-2-ylisoquinolin-1-yl)urea.
What is the SMILES notation for 1-phenyl-3-(3-pyridin-2-ylisoquinolin-1-yl)urea?
The canonical SMILES for 1-phenyl-3-(3-pyridin-2-ylisoquinolin-1-yl)urea is O=C(Nc1ccccc1)Nc1nc(-c2ccccn2)cc2ccccc12.
What is the InChIKey of 1-phenyl-3-(3-pyridin-2-ylisoquinolin-1-yl)urea?
The InChIKey is IJXVHHOSRPNGFG-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H16N4O/c26-21(23-16-9-2-1-3-10-16)25-20-17-11-5-4-8-15(17)14-19(24-20)18-12-6-7-13-22-18/h1-14H,(H2,23,24,25,26).
What are the key properties of 1-phenyl-3-(3-pyridin-2-ylisoquinolin-1-yl)urea?
1-phenyl-3-(3-pyridin-2-ylisoquinolin-1-yl)urea has a molecular weight of 340.39 g/mol, XLogP of 4.94, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-phenyl-3-(3-pyridin-2-ylisoquinolin-1-yl)urea is sourced from PubChem (CID 10640891), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).