1-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-4-[(E)-morpholin-4-ylmethylideneamino]-1,3,5-triazin-2-one

C13H19N5O5 — CID 170542742

IUPAC1-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-4-[(E)-morpholin-4-ylmethylideneamino]-1,3,5-triazin-2-one
SMILESO=c1nc(/N=C/N2CCOCC2)ncn1[C@H]1C[C@H](O)[C@@H](CO)O1
InChIInChI=1S/C13H19N5O5/c19-6-10-9(20)5-11(23-10)18-8-15-12(16-13(18)21)14-7-17-1-3-22-4-2-17/h7-11,19-20H,1-6H2/b14-7+/t9-,10+,11+/m0/s1
InChIKeyWSHKHSIJLFTUKL-AZONCAGDSA-N
MW325.33 g/mol
LogP-1.73
Rot. Bonds4

About 1-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-4-[(E)-morpholin-4-ylmethylideneamino]-1,3,5-triazin-2-one

1-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-4-[(E)-morpholin-4-ylmethylideneamino]-1,3,5-triazin-2-one (PubChem CID 170542742) has the molecular formula C13H19N5O5 and a molecular weight of 325.33 g/mol. Its IUPAC name is 1-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-4-[(E)-morpholin-4-ylmethylideneamino]-1,3,5-triazin-2-one.

Molecular Properties

Compound Name1-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-4-[(E)-morpholin-4-ylmethylideneamino]-1,3,5-triazin-2-one
PubChem CID170542742
Molecular FormulaC13H19N5O5
Molecular Weight325.33 g/mol
Exact Mass325.14
IUPAC Name1-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-4-[(E)-morpholin-4-ylmethylideneamino]-1,3,5-triazin-2-one
SMILESO=c1nc(/N=C/N2CCOCC2)ncn1[C@H]1C[C@H](O)[C@@H](CO)O1
InChIInChI=1S/C13H19N5O5/c19-6-10-9(20)5-11(23-10)18-8-15-12(16-13(18)21)14-7-17-1-3-22-4-2-17/h7-11,19-20H,1-6H2/b14-7+/t9-,10+,11+/m0/s1
InChIKeyWSHKHSIJLFTUKL-AZONCAGDSA-N
XLogP-1.73
TPSA122.30 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.33
LogP ≤ 5-1.73
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-4-[(E)-morpholin-4-ylmethylideneamino]-1,3,5-triazin-2-one?
The IUPAC name of 1-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-4-[(E)-morpholin-4-ylmethylideneamino]-1,3,5-triazin-2-one (CID 170542742) is 1-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-4-[(E)-morpholin-4-ylmethylideneamino]-1,3,5-triazin-2-one.
What is the SMILES notation for 1-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-4-[(E)-morpholin-4-ylmethylideneamino]-1,3,5-triazin-2-one?
The canonical SMILES for 1-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-4-[(E)-morpholin-4-ylmethylideneamino]-1,3,5-triazin-2-one is O=c1nc(/N=C/N2CCOCC2)ncn1[C@H]1C[C@H](O)[C@@H](CO)O1.
What is the InChIKey of 1-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-4-[(E)-morpholin-4-ylmethylideneamino]-1,3,5-triazin-2-one?
The InChIKey is WSHKHSIJLFTUKL-AZONCAGDSA-N. The full InChI is InChI=1S/C13H19N5O5/c19-6-10-9(20)5-11(23-10)18-8-15-12(16-13(18)21)14-7-17-1-3-22-4-2-17/h7-11,19-20H,1-6H2/b14-7+/t9-,10+,11+/m0/s1.
What are the key properties of 1-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-4-[(E)-morpholin-4-ylmethylideneamino]-1,3,5-triazin-2-one?
1-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-4-[(E)-morpholin-4-ylmethylideneamino]-1,3,5-triazin-2-one has a molecular weight of 325.33 g/mol, XLogP of -1.73, 4 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-4-[(E)-morpholin-4-ylmethylideneamino]-1,3,5-triazin-2-one is sourced from PubChem (CID 170542742), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).