(4,6-dimorpholin-4-yl-1,3,5-triazin-2-yl)-methylcyanamide

C13H19N7O2 — CID 714956

IUPAC(4,6-dimorpholin-4-yl-1,3,5-triazin-2-yl)-methylcyanamide
SMILESCN(C#N)c1nc(N2CCOCC2)nc(N2CCOCC2)n1
InChIInChI=1S/C13H19N7O2/c1-18(10-14)11-15-12(19-2-6-21-7-3-19)17-13(16-11)20-4-8-22-9-5-20/h2-9H2,1H3
InChIKeyPGGPERVAYBUPBM-UHFFFAOYSA-N
MW305.34 g/mol
LogP-0.54
Rot. Bonds3

About (4,6-dimorpholin-4-yl-1,3,5-triazin-2-yl)-methylcyanamide

(4,6-dimorpholin-4-yl-1,3,5-triazin-2-yl)-methylcyanamide (PubChem CID 714956) has the molecular formula C13H19N7O2 and a molecular weight of 305.34 g/mol. Its IUPAC name is (4,6-dimorpholin-4-yl-1,3,5-triazin-2-yl)-methylcyanamide.

Molecular Properties

Compound Name(4,6-dimorpholin-4-yl-1,3,5-triazin-2-yl)-methylcyanamide
PubChem CID714956
Molecular FormulaC13H19N7O2
Molecular Weight305.34 g/mol
Exact Mass305.16
IUPAC Name(4,6-dimorpholin-4-yl-1,3,5-triazin-2-yl)-methylcyanamide
SMILESCN(C#N)c1nc(N2CCOCC2)nc(N2CCOCC2)n1
InChIInChI=1S/C13H19N7O2/c1-18(10-14)11-15-12(19-2-6-21-7-3-19)17-13(16-11)20-4-8-22-9-5-20/h2-9H2,1H3
InChIKeyPGGPERVAYBUPBM-UHFFFAOYSA-N
XLogP-0.54
TPSA90.64 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.34
LogP ≤ 5-0.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cyanate_/aminonitrile_/thiocyanate', 'substructure': 'N/A'}, {'alert_name': 'enamine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (4,6-dimorpholin-4-yl-1,3,5-triazin-2-yl)-methylcyanamide?
The IUPAC name of (4,6-dimorpholin-4-yl-1,3,5-triazin-2-yl)-methylcyanamide (CID 714956) is (4,6-dimorpholin-4-yl-1,3,5-triazin-2-yl)-methylcyanamide.
What is the SMILES notation for (4,6-dimorpholin-4-yl-1,3,5-triazin-2-yl)-methylcyanamide?
The canonical SMILES for (4,6-dimorpholin-4-yl-1,3,5-triazin-2-yl)-methylcyanamide is CN(C#N)c1nc(N2CCOCC2)nc(N2CCOCC2)n1.
What is the InChIKey of (4,6-dimorpholin-4-yl-1,3,5-triazin-2-yl)-methylcyanamide?
The InChIKey is PGGPERVAYBUPBM-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19N7O2/c1-18(10-14)11-15-12(19-2-6-21-7-3-19)17-13(16-11)20-4-8-22-9-5-20/h2-9H2,1H3.
What are the key properties of (4,6-dimorpholin-4-yl-1,3,5-triazin-2-yl)-methylcyanamide?
(4,6-dimorpholin-4-yl-1,3,5-triazin-2-yl)-methylcyanamide has a molecular weight of 305.34 g/mol, XLogP of -0.54, 3 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (4,6-dimorpholin-4-yl-1,3,5-triazin-2-yl)-methylcyanamide is sourced from PubChem (CID 714956), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).