N-(2-morpholin-4-ium-4-ylethyl)-4,6-diphenoxy-1,3,5-triazin-2-amine

C21H24N5O3+ — CID 6967592

IUPACN-(2-morpholin-4-ium-4-ylethyl)-4,6-diphenoxy-1,3,5-triazin-2-amine
SMILESc1ccc(Oc2nc(NCC[NH+]3CCOCC3)nc(Oc3ccccc3)n2)cc1
InChIInChI=1S/C21H23N5O3/c1-3-7-17(8-4-1)28-20-23-19(22-11-12-26-13-15-27-16-14-26)24-21(25-20)29-18-9-5-2-6-10-18/h1-10H,11-16H2,(H,22,23,24,25)/p+1
InChIKeyIFJRCESNPWRCLL-UHFFFAOYSA-O
MW394.45 g/mol
LogP1.78
Rot. Bonds8

About N-(2-morpholin-4-ium-4-ylethyl)-4,6-diphenoxy-1,3,5-triazin-2-amine

N-(2-morpholin-4-ium-4-ylethyl)-4,6-diphenoxy-1,3,5-triazin-2-amine (PubChem CID 6967592) has the molecular formula C21H24N5O3+ and a molecular weight of 394.45 g/mol. Its IUPAC name is N-(2-morpholin-4-ium-4-ylethyl)-4,6-diphenoxy-1,3,5-triazin-2-amine.

Molecular Properties

Compound NameN-(2-morpholin-4-ium-4-ylethyl)-4,6-diphenoxy-1,3,5-triazin-2-amine
PubChem CID6967592
Molecular FormulaC21H24N5O3+
Molecular Weight394.45 g/mol
Exact Mass394.19
IUPAC NameN-(2-morpholin-4-ium-4-ylethyl)-4,6-diphenoxy-1,3,5-triazin-2-amine
SMILESc1ccc(Oc2nc(NCC[NH+]3CCOCC3)nc(Oc3ccccc3)n2)cc1
InChIInChI=1S/C21H23N5O3/c1-3-7-17(8-4-1)28-20-23-19(22-11-12-26-13-15-27-16-14-26)24-21(25-20)29-18-9-5-2-6-10-18/h1-10H,11-16H2,(H,22,23,24,25)/p+1
InChIKeyIFJRCESNPWRCLL-UHFFFAOYSA-O
XLogP1.78
TPSA82.83 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.45
LogP ≤ 51.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-(2-morpholin-4-ium-4-ylethyl)-4,6-diphenoxy-1,3,5-triazin-2-amine?
The IUPAC name of N-(2-morpholin-4-ium-4-ylethyl)-4,6-diphenoxy-1,3,5-triazin-2-amine (CID 6967592) is N-(2-morpholin-4-ium-4-ylethyl)-4,6-diphenoxy-1,3,5-triazin-2-amine.
What is the SMILES notation for N-(2-morpholin-4-ium-4-ylethyl)-4,6-diphenoxy-1,3,5-triazin-2-amine?
The canonical SMILES for N-(2-morpholin-4-ium-4-ylethyl)-4,6-diphenoxy-1,3,5-triazin-2-amine is c1ccc(Oc2nc(NCC[NH+]3CCOCC3)nc(Oc3ccccc3)n2)cc1.
What is the InChIKey of N-(2-morpholin-4-ium-4-ylethyl)-4,6-diphenoxy-1,3,5-triazin-2-amine?
The InChIKey is IFJRCESNPWRCLL-UHFFFAOYSA-O. The full InChI is InChI=1S/C21H23N5O3/c1-3-7-17(8-4-1)28-20-23-19(22-11-12-26-13-15-27-16-14-26)24-21(25-20)29-18-9-5-2-6-10-18/h1-10H,11-16H2,(H,22,23,24,25)/p+1.
What are the key properties of N-(2-morpholin-4-ium-4-ylethyl)-4,6-diphenoxy-1,3,5-triazin-2-amine?
N-(2-morpholin-4-ium-4-ylethyl)-4,6-diphenoxy-1,3,5-triazin-2-amine has a molecular weight of 394.45 g/mol, XLogP of 1.78, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-morpholin-4-ium-4-ylethyl)-4,6-diphenoxy-1,3,5-triazin-2-amine is sourced from PubChem (CID 6967592), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).