1-ethyl-3-[8-[(4-methoxy-2-pyridinyl)amino]isoquinolin-3-yl]urea

C18H19N5O2 — CID 67449503

IUPAC1-ethyl-3-[8-[(4-methoxy-2-pyridinyl)amino]isoquinolin-3-yl]urea
SMILESCCNC(=O)Nc1cc2cccc(Nc3cc(OC)ccn3)c2cn1
InChIInChI=1S/C18H19N5O2/c1-3-19-18(24)23-16-9-12-5-4-6-15(14(12)11-21-16)22-17-10-13(25-2)7-8-20-17/h4-11H,3H2,1-2H3,(H,20,22)(H2,19,21,23,24)
InChIKeyMQJGEGJQTLVLAR-UHFFFAOYSA-N
MW337.38 g/mol
LogP3.52
Rot. Bonds5

About 1-ethyl-3-[8-[(4-methoxy-2-pyridinyl)amino]isoquinolin-3-yl]urea

1-ethyl-3-[8-[(4-methoxy-2-pyridinyl)amino]isoquinolin-3-yl]urea (PubChem CID 67449503) has the molecular formula C18H19N5O2 and a molecular weight of 337.38 g/mol. Its IUPAC name is 1-ethyl-3-[8-[(4-methoxy-2-pyridinyl)amino]isoquinolin-3-yl]urea.

Molecular Properties

Compound Name1-ethyl-3-[8-[(4-methoxy-2-pyridinyl)amino]isoquinolin-3-yl]urea
PubChem CID67449503
Molecular FormulaC18H19N5O2
Molecular Weight337.38 g/mol
Exact Mass337.15
IUPAC Name1-ethyl-3-[8-[(4-methoxy-2-pyridinyl)amino]isoquinolin-3-yl]urea
SMILESCCNC(=O)Nc1cc2cccc(Nc3cc(OC)ccn3)c2cn1
InChIInChI=1S/C18H19N5O2/c1-3-19-18(24)23-16-9-12-5-4-6-15(14(12)11-21-16)22-17-10-13(25-2)7-8-20-17/h4-11H,3H2,1-2H3,(H,20,22)(H2,19,21,23,24)
InChIKeyMQJGEGJQTLVLAR-UHFFFAOYSA-N
XLogP3.52
TPSA88.17 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.38
LogP ≤ 53.52
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-ethyl-3-[8-[(4-methoxy-2-pyridinyl)amino]isoquinolin-3-yl]urea?
The IUPAC name of 1-ethyl-3-[8-[(4-methoxy-2-pyridinyl)amino]isoquinolin-3-yl]urea (CID 67449503) is 1-ethyl-3-[8-[(4-methoxy-2-pyridinyl)amino]isoquinolin-3-yl]urea.
What is the SMILES notation for 1-ethyl-3-[8-[(4-methoxy-2-pyridinyl)amino]isoquinolin-3-yl]urea?
The canonical SMILES for 1-ethyl-3-[8-[(4-methoxy-2-pyridinyl)amino]isoquinolin-3-yl]urea is CCNC(=O)Nc1cc2cccc(Nc3cc(OC)ccn3)c2cn1.
What is the InChIKey of 1-ethyl-3-[8-[(4-methoxy-2-pyridinyl)amino]isoquinolin-3-yl]urea?
The InChIKey is MQJGEGJQTLVLAR-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19N5O2/c1-3-19-18(24)23-16-9-12-5-4-6-15(14(12)11-21-16)22-17-10-13(25-2)7-8-20-17/h4-11H,3H2,1-2H3,(H,20,22)(H2,19,21,23,24).
What are the key properties of 1-ethyl-3-[8-[(4-methoxy-2-pyridinyl)amino]isoquinolin-3-yl]urea?
1-ethyl-3-[8-[(4-methoxy-2-pyridinyl)amino]isoquinolin-3-yl]urea has a molecular weight of 337.38 g/mol, XLogP of 3.52, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-3-[8-[(4-methoxy-2-pyridinyl)amino]isoquinolin-3-yl]urea is sourced from PubChem (CID 67449503), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).