[(E)-[amino-(4,6-dimorpholin-4-yl-1,3,5-triazin-2-yl)methylidene]amino] acetate

C14H21N7O4 — CID 6089673

IUPAC[(E)-[amino-(4,6-dimorpholin-4-yl-1,3,5-triazin-2-yl)methylidene]amino] acetate
SMILESCC(=O)O/N=C(/N)c1nc(N2CCOCC2)nc(N2CCOCC2)n1
InChIInChI=1S/C14H21N7O4/c1-10(22)25-19-11(15)12-16-13(20-2-6-23-7-3-20)18-14(17-12)21-4-8-24-9-5-21/h2-9H2,1H3,(H2,15,19)
InChIKeyIVSSJHFCEPXSTO-UHFFFAOYSA-N
MW351.37 g/mol
LogP-1.27
Rot. Bonds4

About [(E)-[amino-(4,6-dimorpholin-4-yl-1,3,5-triazin-2-yl)methylidene]amino] acetate

[(E)-[amino-(4,6-dimorpholin-4-yl-1,3,5-triazin-2-yl)methylidene]amino] acetate (PubChem CID 6089673) has the molecular formula C14H21N7O4 and a molecular weight of 351.37 g/mol. Its IUPAC name is [(E)-[amino-(4,6-dimorpholin-4-yl-1,3,5-triazin-2-yl)methylidene]amino] acetate.

Molecular Properties

Compound Name[(E)-[amino-(4,6-dimorpholin-4-yl-1,3,5-triazin-2-yl)methylidene]amino] acetate
PubChem CID6089673
Molecular FormulaC14H21N7O4
Molecular Weight351.37 g/mol
Exact Mass351.17
IUPAC Name[(E)-[amino-(4,6-dimorpholin-4-yl-1,3,5-triazin-2-yl)methylidene]amino] acetate
SMILESCC(=O)O/N=C(/N)c1nc(N2CCOCC2)nc(N2CCOCC2)n1
InChIInChI=1S/C14H21N7O4/c1-10(22)25-19-11(15)12-16-13(20-2-6-23-7-3-20)18-14(17-12)21-4-8-24-9-5-21/h2-9H2,1H3,(H2,15,19)
InChIKeyIVSSJHFCEPXSTO-UHFFFAOYSA-N
XLogP-1.27
TPSA128.29 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.37
LogP ≤ 5-1.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'oxime_2', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [(E)-[amino-(4,6-dimorpholin-4-yl-1,3,5-triazin-2-yl)methylidene]amino] acetate?
The IUPAC name of [(E)-[amino-(4,6-dimorpholin-4-yl-1,3,5-triazin-2-yl)methylidene]amino] acetate (CID 6089673) is [(E)-[amino-(4,6-dimorpholin-4-yl-1,3,5-triazin-2-yl)methylidene]amino] acetate.
What is the SMILES notation for [(E)-[amino-(4,6-dimorpholin-4-yl-1,3,5-triazin-2-yl)methylidene]amino] acetate?
The canonical SMILES for [(E)-[amino-(4,6-dimorpholin-4-yl-1,3,5-triazin-2-yl)methylidene]amino] acetate is CC(=O)O/N=C(/N)c1nc(N2CCOCC2)nc(N2CCOCC2)n1.
What is the InChIKey of [(E)-[amino-(4,6-dimorpholin-4-yl-1,3,5-triazin-2-yl)methylidene]amino] acetate?
The InChIKey is IVSSJHFCEPXSTO-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21N7O4/c1-10(22)25-19-11(15)12-16-13(20-2-6-23-7-3-20)18-14(17-12)21-4-8-24-9-5-21/h2-9H2,1H3,(H2,15,19).
What are the key properties of [(E)-[amino-(4,6-dimorpholin-4-yl-1,3,5-triazin-2-yl)methylidene]amino] acetate?
[(E)-[amino-(4,6-dimorpholin-4-yl-1,3,5-triazin-2-yl)methylidene]amino] acetate has a molecular weight of 351.37 g/mol, XLogP of -1.27, 4 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [(E)-[amino-(4,6-dimorpholin-4-yl-1,3,5-triazin-2-yl)methylidene]amino] acetate is sourced from PubChem (CID 6089673), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).