1-[4-[2-(benzylamino)ethyl]phenyl]-3-(5-cyanopyrazin-2-yl)urea

C21H20N6O — CID 54596820

IUPAC1-[4-[2-(benzylamino)ethyl]phenyl]-3-(5-cyanopyrazin-2-yl)urea
SMILESN#Cc1cnc(NC(=O)Nc2ccc(CCNCc3ccccc3)cc2)cn1
InChIInChI=1S/C21H20N6O/c22-12-19-14-25-20(15-24-19)27-21(28)26-18-8-6-16(7-9-18)10-11-23-13-17-4-2-1-3-5-17/h1-9,14-15,23H,10-11,13H2,(H2,25,26,27,28)
InChIKeyCGNKWUTXZDDIGP-UHFFFAOYSA-N
MW372.43 g/mol
LogP3.32
Rot. Bonds7

About 1-[4-[2-(benzylamino)ethyl]phenyl]-3-(5-cyanopyrazin-2-yl)urea

1-[4-[2-(benzylamino)ethyl]phenyl]-3-(5-cyanopyrazin-2-yl)urea (PubChem CID 54596820) has the molecular formula C21H20N6O and a molecular weight of 372.43 g/mol. Its IUPAC name is 1-[4-[2-(benzylamino)ethyl]phenyl]-3-(5-cyanopyrazin-2-yl)urea.

Molecular Properties

Compound Name1-[4-[2-(benzylamino)ethyl]phenyl]-3-(5-cyanopyrazin-2-yl)urea
PubChem CID54596820
Molecular FormulaC21H20N6O
Molecular Weight372.43 g/mol
Exact Mass372.17
IUPAC Name1-[4-[2-(benzylamino)ethyl]phenyl]-3-(5-cyanopyrazin-2-yl)urea
SMILESN#Cc1cnc(NC(=O)Nc2ccc(CCNCc3ccccc3)cc2)cn1
InChIInChI=1S/C21H20N6O/c22-12-19-14-25-20(15-24-19)27-21(28)26-18-8-6-16(7-9-18)10-11-23-13-17-4-2-1-3-5-17/h1-9,14-15,23H,10-11,13H2,(H2,25,26,27,28)
InChIKeyCGNKWUTXZDDIGP-UHFFFAOYSA-N
XLogP3.32
TPSA102.73 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.43
LogP ≤ 53.32
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[4-[2-(benzylamino)ethyl]phenyl]-3-(5-cyanopyrazin-2-yl)urea?
The IUPAC name of 1-[4-[2-(benzylamino)ethyl]phenyl]-3-(5-cyanopyrazin-2-yl)urea (CID 54596820) is 1-[4-[2-(benzylamino)ethyl]phenyl]-3-(5-cyanopyrazin-2-yl)urea.
What is the SMILES notation for 1-[4-[2-(benzylamino)ethyl]phenyl]-3-(5-cyanopyrazin-2-yl)urea?
The canonical SMILES for 1-[4-[2-(benzylamino)ethyl]phenyl]-3-(5-cyanopyrazin-2-yl)urea is N#Cc1cnc(NC(=O)Nc2ccc(CCNCc3ccccc3)cc2)cn1.
What is the InChIKey of 1-[4-[2-(benzylamino)ethyl]phenyl]-3-(5-cyanopyrazin-2-yl)urea?
The InChIKey is CGNKWUTXZDDIGP-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20N6O/c22-12-19-14-25-20(15-24-19)27-21(28)26-18-8-6-16(7-9-18)10-11-23-13-17-4-2-1-3-5-17/h1-9,14-15,23H,10-11,13H2,(H2,25,26,27,28).
What are the key properties of 1-[4-[2-(benzylamino)ethyl]phenyl]-3-(5-cyanopyrazin-2-yl)urea?
1-[4-[2-(benzylamino)ethyl]phenyl]-3-(5-cyanopyrazin-2-yl)urea has a molecular weight of 372.43 g/mol, XLogP of 3.32, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[2-(benzylamino)ethyl]phenyl]-3-(5-cyanopyrazin-2-yl)urea is sourced from PubChem (CID 54596820), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).