methyl (6R)-6-methyl-4-[5-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]morpholine-2-carboxylate

C13H14F3N5O3 — CID 133379702

IUPACmethyl (6R)-6-methyl-4-[5-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]morpholine-2-carboxylate
SMILESCOC(=O)C1CN(c2cc(C(F)(F)F)nc3ncnn23)C[C@@H](C)O1
InChIInChI=1S/C13H14F3N5O3/c1-7-4-20(5-8(24-7)11(22)23-2)10-3-9(13(14,15)16)19-12-17-6-18-21(10)12/h3,6-8H,4-5H2,1-2H3/t7-,8?/m1/s1
InChIKeyQBXULCQOUGCNHR-GVHYBUMESA-N
MW345.28 g/mol
LogP0.91
Rot. Bonds2

About methyl (6R)-6-methyl-4-[5-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]morpholine-2-carboxylate

methyl (6R)-6-methyl-4-[5-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]morpholine-2-carboxylate (PubChem CID 133379702) has the molecular formula C13H14F3N5O3 and a molecular weight of 345.28 g/mol. Its IUPAC name is methyl (6R)-6-methyl-4-[5-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]morpholine-2-carboxylate.

Molecular Properties

Compound Namemethyl (6R)-6-methyl-4-[5-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]morpholine-2-carboxylate
PubChem CID133379702
Molecular FormulaC13H14F3N5O3
Molecular Weight345.28 g/mol
Exact Mass345.10
IUPAC Namemethyl (6R)-6-methyl-4-[5-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]morpholine-2-carboxylate
SMILESCOC(=O)C1CN(c2cc(C(F)(F)F)nc3ncnn23)C[C@@H](C)O1
InChIInChI=1S/C13H14F3N5O3/c1-7-4-20(5-8(24-7)11(22)23-2)10-3-9(13(14,15)16)19-12-17-6-18-21(10)12/h3,6-8H,4-5H2,1-2H3/t7-,8?/m1/s1
InChIKeyQBXULCQOUGCNHR-GVHYBUMESA-N
XLogP0.91
TPSA81.85 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.28
LogP ≤ 50.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of methyl (6R)-6-methyl-4-[5-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]morpholine-2-carboxylate?
The IUPAC name of methyl (6R)-6-methyl-4-[5-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]morpholine-2-carboxylate (CID 133379702) is methyl (6R)-6-methyl-4-[5-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]morpholine-2-carboxylate.
What is the SMILES notation for methyl (6R)-6-methyl-4-[5-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]morpholine-2-carboxylate?
The canonical SMILES for methyl (6R)-6-methyl-4-[5-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]morpholine-2-carboxylate is COC(=O)C1CN(c2cc(C(F)(F)F)nc3ncnn23)C[C@@H](C)O1.
What is the InChIKey of methyl (6R)-6-methyl-4-[5-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]morpholine-2-carboxylate?
The InChIKey is QBXULCQOUGCNHR-GVHYBUMESA-N. The full InChI is InChI=1S/C13H14F3N5O3/c1-7-4-20(5-8(24-7)11(22)23-2)10-3-9(13(14,15)16)19-12-17-6-18-21(10)12/h3,6-8H,4-5H2,1-2H3/t7-,8?/m1/s1.
What are the key properties of methyl (6R)-6-methyl-4-[5-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]morpholine-2-carboxylate?
methyl (6R)-6-methyl-4-[5-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]morpholine-2-carboxylate has a molecular weight of 345.28 g/mol, XLogP of 0.91, 2 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (6R)-6-methyl-4-[5-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]morpholine-2-carboxylate is sourced from PubChem (CID 133379702), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).