4-[[4-(3-chloroanilino)-6-morpholin-4-yl-1,3,5-triazin-2-yl]oxy]benzonitrile

C20H17ClN6O2 — CID 56694179

IUPAC4-[[4-(3-chloroanilino)-6-morpholin-4-yl-1,3,5-triazin-2-yl]oxy]benzonitrile
SMILESN#Cc1ccc(Oc2nc(Nc3cccc(Cl)c3)nc(N3CCOCC3)n2)cc1
InChIInChI=1S/C20H17ClN6O2/c21-15-2-1-3-16(12-15)23-18-24-19(27-8-10-28-11-9-27)26-20(25-18)29-17-6-4-14(13-22)5-7-17/h1-7,12H,8-11H2,(H,23,24,25,26)
InChIKeyUNMCDMPVSOZUGR-UHFFFAOYSA-N
MW408.85 g/mol
LogP3.77
Rot. Bonds5

About 4-[[4-(3-chloroanilino)-6-morpholin-4-yl-1,3,5-triazin-2-yl]oxy]benzonitrile

4-[[4-(3-chloroanilino)-6-morpholin-4-yl-1,3,5-triazin-2-yl]oxy]benzonitrile (PubChem CID 56694179) has the molecular formula C20H17ClN6O2 and a molecular weight of 408.85 g/mol. Its IUPAC name is 4-[[4-(3-chloroanilino)-6-morpholin-4-yl-1,3,5-triazin-2-yl]oxy]benzonitrile.

Molecular Properties

Compound Name4-[[4-(3-chloroanilino)-6-morpholin-4-yl-1,3,5-triazin-2-yl]oxy]benzonitrile
PubChem CID56694179
Molecular FormulaC20H17ClN6O2
Molecular Weight408.85 g/mol
Exact Mass408.11
IUPAC Name4-[[4-(3-chloroanilino)-6-morpholin-4-yl-1,3,5-triazin-2-yl]oxy]benzonitrile
SMILESN#Cc1ccc(Oc2nc(Nc3cccc(Cl)c3)nc(N3CCOCC3)n2)cc1
InChIInChI=1S/C20H17ClN6O2/c21-15-2-1-3-16(12-15)23-18-24-19(27-8-10-28-11-9-27)26-20(25-18)29-17-6-4-14(13-22)5-7-17/h1-7,12H,8-11H2,(H,23,24,25,26)
InChIKeyUNMCDMPVSOZUGR-UHFFFAOYSA-N
XLogP3.77
TPSA96.19 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.85
LogP ≤ 53.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 4-[[4-(3-chloroanilino)-6-morpholin-4-yl-1,3,5-triazin-2-yl]oxy]benzonitrile?
The IUPAC name of 4-[[4-(3-chloroanilino)-6-morpholin-4-yl-1,3,5-triazin-2-yl]oxy]benzonitrile (CID 56694179) is 4-[[4-(3-chloroanilino)-6-morpholin-4-yl-1,3,5-triazin-2-yl]oxy]benzonitrile.
What is the SMILES notation for 4-[[4-(3-chloroanilino)-6-morpholin-4-yl-1,3,5-triazin-2-yl]oxy]benzonitrile?
The canonical SMILES for 4-[[4-(3-chloroanilino)-6-morpholin-4-yl-1,3,5-triazin-2-yl]oxy]benzonitrile is N#Cc1ccc(Oc2nc(Nc3cccc(Cl)c3)nc(N3CCOCC3)n2)cc1.
What is the InChIKey of 4-[[4-(3-chloroanilino)-6-morpholin-4-yl-1,3,5-triazin-2-yl]oxy]benzonitrile?
The InChIKey is UNMCDMPVSOZUGR-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17ClN6O2/c21-15-2-1-3-16(12-15)23-18-24-19(27-8-10-28-11-9-27)26-20(25-18)29-17-6-4-14(13-22)5-7-17/h1-7,12H,8-11H2,(H,23,24,25,26).
What are the key properties of 4-[[4-(3-chloroanilino)-6-morpholin-4-yl-1,3,5-triazin-2-yl]oxy]benzonitrile?
4-[[4-(3-chloroanilino)-6-morpholin-4-yl-1,3,5-triazin-2-yl]oxy]benzonitrile has a molecular weight of 408.85 g/mol, XLogP of 3.77, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[4-(3-chloroanilino)-6-morpholin-4-yl-1,3,5-triazin-2-yl]oxy]benzonitrile is sourced from PubChem (CID 56694179), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).