1-(2-methyl-1-oxoisoquinolin-4-yl)-3-(pyridin-2-ylmethyl)urea

C17H16N4O2 — CID 20910140

IUPAC1-(2-methyl-1-oxoisoquinolin-4-yl)-3-(pyridin-2-ylmethyl)urea
SMILESCn1cc(NC(=O)NCc2ccccn2)c2ccccc2c1=O
InChIInChI=1S/C17H16N4O2/c1-21-11-15(13-7-2-3-8-14(13)16(21)22)20-17(23)19-10-12-6-4-5-9-18-12/h2-9,11H,10H2,1H3,(H2,19,20,23)
InChIKeyWTLMZNUTCQRUPU-UHFFFAOYSA-N
MW308.34 g/mol
LogP2.26
Rot. Bonds3

About 1-(2-methyl-1-oxoisoquinolin-4-yl)-3-(pyridin-2-ylmethyl)urea

1-(2-methyl-1-oxoisoquinolin-4-yl)-3-(pyridin-2-ylmethyl)urea (PubChem CID 20910140) has the molecular formula C17H16N4O2 and a molecular weight of 308.34 g/mol. Its IUPAC name is 1-(2-methyl-1-oxoisoquinolin-4-yl)-3-(pyridin-2-ylmethyl)urea.

Molecular Properties

Compound Name1-(2-methyl-1-oxoisoquinolin-4-yl)-3-(pyridin-2-ylmethyl)urea
PubChem CID20910140
Molecular FormulaC17H16N4O2
Molecular Weight308.34 g/mol
Exact Mass308.13
IUPAC Name1-(2-methyl-1-oxoisoquinolin-4-yl)-3-(pyridin-2-ylmethyl)urea
SMILESCn1cc(NC(=O)NCc2ccccn2)c2ccccc2c1=O
InChIInChI=1S/C17H16N4O2/c1-21-11-15(13-7-2-3-8-14(13)16(21)22)20-17(23)19-10-12-6-4-5-9-18-12/h2-9,11H,10H2,1H3,(H2,19,20,23)
InChIKeyWTLMZNUTCQRUPU-UHFFFAOYSA-N
XLogP2.26
TPSA76.02 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.34
LogP ≤ 52.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-(2-methyl-1-oxoisoquinolin-4-yl)-3-(pyridin-2-ylmethyl)urea?
The IUPAC name of 1-(2-methyl-1-oxoisoquinolin-4-yl)-3-(pyridin-2-ylmethyl)urea (CID 20910140) is 1-(2-methyl-1-oxoisoquinolin-4-yl)-3-(pyridin-2-ylmethyl)urea.
What is the SMILES notation for 1-(2-methyl-1-oxoisoquinolin-4-yl)-3-(pyridin-2-ylmethyl)urea?
The canonical SMILES for 1-(2-methyl-1-oxoisoquinolin-4-yl)-3-(pyridin-2-ylmethyl)urea is Cn1cc(NC(=O)NCc2ccccn2)c2ccccc2c1=O.
What is the InChIKey of 1-(2-methyl-1-oxoisoquinolin-4-yl)-3-(pyridin-2-ylmethyl)urea?
The InChIKey is WTLMZNUTCQRUPU-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16N4O2/c1-21-11-15(13-7-2-3-8-14(13)16(21)22)20-17(23)19-10-12-6-4-5-9-18-12/h2-9,11H,10H2,1H3,(H2,19,20,23).
What are the key properties of 1-(2-methyl-1-oxoisoquinolin-4-yl)-3-(pyridin-2-ylmethyl)urea?
1-(2-methyl-1-oxoisoquinolin-4-yl)-3-(pyridin-2-ylmethyl)urea has a molecular weight of 308.34 g/mol, XLogP of 2.26, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-methyl-1-oxoisoquinolin-4-yl)-3-(pyridin-2-ylmethyl)urea is sourced from PubChem (CID 20910140), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).