1-[[(2S,3S)-4-ethyl-3-phenylmorpholin-2-yl]methyl]-3-([1,2,4]triazolo[1,5-a]pyridin-2-yl)urea

C20H24N6O2 — CID 126821159

IUPAC1-[[(2S,3S)-4-ethyl-3-phenylmorpholin-2-yl]methyl]-3-([1,2,4]triazolo[1,5-a]pyridin-2-yl)urea
SMILESCCN1CCO[C@@H](CNC(=O)Nc2nc3ccccn3n2)[C@@H]1c1ccccc1
InChIInChI=1S/C20H24N6O2/c1-2-25-12-13-28-16(18(25)15-8-4-3-5-9-15)14-21-20(27)23-19-22-17-10-6-7-11-26(17)24-19/h3-11,16,18H,2,12-14H2,1H3,(H2,21,23,24,27)/t16-,18-/m0/s1
InChIKeyDJWIBQTVAZNCQI-WMZOPIPTSA-N
MW380.45 g/mol
LogP2.31
Rot. Bonds5

About 1-[[(2S,3S)-4-ethyl-3-phenylmorpholin-2-yl]methyl]-3-([1,2,4]triazolo[1,5-a]pyridin-2-yl)urea

1-[[(2S,3S)-4-ethyl-3-phenylmorpholin-2-yl]methyl]-3-([1,2,4]triazolo[1,5-a]pyridin-2-yl)urea (PubChem CID 126821159) has the molecular formula C20H24N6O2 and a molecular weight of 380.45 g/mol. Its IUPAC name is 1-[[(2S,3S)-4-ethyl-3-phenylmorpholin-2-yl]methyl]-3-([1,2,4]triazolo[1,5-a]pyridin-2-yl)urea.

Molecular Properties

Compound Name1-[[(2S,3S)-4-ethyl-3-phenylmorpholin-2-yl]methyl]-3-([1,2,4]triazolo[1,5-a]pyridin-2-yl)urea
PubChem CID126821159
Molecular FormulaC20H24N6O2
Molecular Weight380.45 g/mol
Exact Mass380.20
IUPAC Name1-[[(2S,3S)-4-ethyl-3-phenylmorpholin-2-yl]methyl]-3-([1,2,4]triazolo[1,5-a]pyridin-2-yl)urea
SMILESCCN1CCO[C@@H](CNC(=O)Nc2nc3ccccn3n2)[C@@H]1c1ccccc1
InChIInChI=1S/C20H24N6O2/c1-2-25-12-13-28-16(18(25)15-8-4-3-5-9-15)14-21-20(27)23-19-22-17-10-6-7-11-26(17)24-19/h3-11,16,18H,2,12-14H2,1H3,(H2,21,23,24,27)/t16-,18-/m0/s1
InChIKeyDJWIBQTVAZNCQI-WMZOPIPTSA-N
XLogP2.31
TPSA83.79 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.45
LogP ≤ 52.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-[[(2S,3S)-4-ethyl-3-phenylmorpholin-2-yl]methyl]-3-([1,2,4]triazolo[1,5-a]pyridin-2-yl)urea?
The IUPAC name of 1-[[(2S,3S)-4-ethyl-3-phenylmorpholin-2-yl]methyl]-3-([1,2,4]triazolo[1,5-a]pyridin-2-yl)urea (CID 126821159) is 1-[[(2S,3S)-4-ethyl-3-phenylmorpholin-2-yl]methyl]-3-([1,2,4]triazolo[1,5-a]pyridin-2-yl)urea.
What is the SMILES notation for 1-[[(2S,3S)-4-ethyl-3-phenylmorpholin-2-yl]methyl]-3-([1,2,4]triazolo[1,5-a]pyridin-2-yl)urea?
The canonical SMILES for 1-[[(2S,3S)-4-ethyl-3-phenylmorpholin-2-yl]methyl]-3-([1,2,4]triazolo[1,5-a]pyridin-2-yl)urea is CCN1CCO[C@@H](CNC(=O)Nc2nc3ccccn3n2)[C@@H]1c1ccccc1.
What is the InChIKey of 1-[[(2S,3S)-4-ethyl-3-phenylmorpholin-2-yl]methyl]-3-([1,2,4]triazolo[1,5-a]pyridin-2-yl)urea?
The InChIKey is DJWIBQTVAZNCQI-WMZOPIPTSA-N. The full InChI is InChI=1S/C20H24N6O2/c1-2-25-12-13-28-16(18(25)15-8-4-3-5-9-15)14-21-20(27)23-19-22-17-10-6-7-11-26(17)24-19/h3-11,16,18H,2,12-14H2,1H3,(H2,21,23,24,27)/t16-,18-/m0/s1.
What are the key properties of 1-[[(2S,3S)-4-ethyl-3-phenylmorpholin-2-yl]methyl]-3-([1,2,4]triazolo[1,5-a]pyridin-2-yl)urea?
1-[[(2S,3S)-4-ethyl-3-phenylmorpholin-2-yl]methyl]-3-([1,2,4]triazolo[1,5-a]pyridin-2-yl)urea has a molecular weight of 380.45 g/mol, XLogP of 2.31, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[(2S,3S)-4-ethyl-3-phenylmorpholin-2-yl]methyl]-3-([1,2,4]triazolo[1,5-a]pyridin-2-yl)urea is sourced from PubChem (CID 126821159), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).