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

C20H18N6O — CID 54597128

IUPAC1-[4-[(benzylamino)methyl]phenyl]-3-(5-cyanopyrazin-2-yl)urea
SMILESN#Cc1cnc(NC(=O)Nc2ccc(CNCc3ccccc3)cc2)cn1
InChIInChI=1S/C20H18N6O/c21-10-18-13-24-19(14-23-18)26-20(27)25-17-8-6-16(7-9-17)12-22-11-15-4-2-1-3-5-15/h1-9,13-14,22H,11-12H2,(H2,24,25,26,27)
InChIKeyBJPJVZPDYRTUNO-UHFFFAOYSA-N
MW358.41 g/mol
LogP3.28
Rot. Bonds6

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

1-[4-[(benzylamino)methyl]phenyl]-3-(5-cyanopyrazin-2-yl)urea (PubChem CID 54597128) has the molecular formula C20H18N6O and a molecular weight of 358.41 g/mol. Its IUPAC name is 1-[4-[(benzylamino)methyl]phenyl]-3-(5-cyanopyrazin-2-yl)urea.

Molecular Properties

Compound Name1-[4-[(benzylamino)methyl]phenyl]-3-(5-cyanopyrazin-2-yl)urea
PubChem CID54597128
Molecular FormulaC20H18N6O
Molecular Weight358.41 g/mol
Exact Mass358.15
IUPAC Name1-[4-[(benzylamino)methyl]phenyl]-3-(5-cyanopyrazin-2-yl)urea
SMILESN#Cc1cnc(NC(=O)Nc2ccc(CNCc3ccccc3)cc2)cn1
InChIInChI=1S/C20H18N6O/c21-10-18-13-24-19(14-23-18)26-20(27)25-17-8-6-16(7-9-17)12-22-11-15-4-2-1-3-5-15/h1-9,13-14,22H,11-12H2,(H2,24,25,26,27)
InChIKeyBJPJVZPDYRTUNO-UHFFFAOYSA-N
XLogP3.28
TPSA102.73 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.41
LogP ≤ 53.28
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-[4-[(benzylamino)methyl]phenyl]-3-(5-cyanopyrazin-2-yl)urea?
The IUPAC name of 1-[4-[(benzylamino)methyl]phenyl]-3-(5-cyanopyrazin-2-yl)urea (CID 54597128) is 1-[4-[(benzylamino)methyl]phenyl]-3-(5-cyanopyrazin-2-yl)urea.
What is the SMILES notation for 1-[4-[(benzylamino)methyl]phenyl]-3-(5-cyanopyrazin-2-yl)urea?
The canonical SMILES for 1-[4-[(benzylamino)methyl]phenyl]-3-(5-cyanopyrazin-2-yl)urea is N#Cc1cnc(NC(=O)Nc2ccc(CNCc3ccccc3)cc2)cn1.
What is the InChIKey of 1-[4-[(benzylamino)methyl]phenyl]-3-(5-cyanopyrazin-2-yl)urea?
The InChIKey is BJPJVZPDYRTUNO-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18N6O/c21-10-18-13-24-19(14-23-18)26-20(27)25-17-8-6-16(7-9-17)12-22-11-15-4-2-1-3-5-15/h1-9,13-14,22H,11-12H2,(H2,24,25,26,27).
What are the key properties of 1-[4-[(benzylamino)methyl]phenyl]-3-(5-cyanopyrazin-2-yl)urea?
1-[4-[(benzylamino)methyl]phenyl]-3-(5-cyanopyrazin-2-yl)urea has a molecular weight of 358.41 g/mol, XLogP of 3.28, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[(benzylamino)methyl]phenyl]-3-(5-cyanopyrazin-2-yl)urea is sourced from PubChem (CID 54597128), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).