N-[[(2R,3R,4S,5S)-4-hydroxy-5-(hydroxymethyl)-3-(4-pyrimidin-2-ylpiperazin-1-yl)oxolan-2-yl]methyl]morpholine-4-carboxamide

C19H30N6O5 — CID 28961584

IUPACN-[[(2R,3R,4S,5S)-4-hydroxy-5-(hydroxymethyl)-3-(4-pyrimidin-2-ylpiperazin-1-yl)oxolan-2-yl]methyl]morpholine-4-carboxamide
SMILESO=C(NC[C@H]1O[C@@H](CO)[C@@H](O)[C@H]1N1CCN(c2ncccn2)CC1)N1CCOCC1
InChIInChI=1S/C19H30N6O5/c26-13-15-17(27)16(14(30-15)12-22-19(28)25-8-10-29-11-9-25)23-4-6-24(7-5-23)18-20-2-1-3-21-18/h1-3,14-17,26-27H,4-13H2,(H,22,28)/t14-,15+,16+,17-/m1/s1
InChIKeyXXGLIWXUNJCRGU-LTIDMASMSA-N
MW422.49 g/mol
LogP-1.87
Rot. Bonds5

About N-[[(2R,3R,4S,5S)-4-hydroxy-5-(hydroxymethyl)-3-(4-pyrimidin-2-ylpiperazin-1-yl)oxolan-2-yl]methyl]morpholine-4-carboxamide

N-[[(2R,3R,4S,5S)-4-hydroxy-5-(hydroxymethyl)-3-(4-pyrimidin-2-ylpiperazin-1-yl)oxolan-2-yl]methyl]morpholine-4-carboxamide (PubChem CID 28961584) has the molecular formula C19H30N6O5 and a molecular weight of 422.49 g/mol. Its IUPAC name is N-[[(2R,3R,4S,5S)-4-hydroxy-5-(hydroxymethyl)-3-(4-pyrimidin-2-ylpiperazin-1-yl)oxolan-2-yl]methyl]morpholine-4-carboxamide.

Molecular Properties

Compound NameN-[[(2R,3R,4S,5S)-4-hydroxy-5-(hydroxymethyl)-3-(4-pyrimidin-2-ylpiperazin-1-yl)oxolan-2-yl]methyl]morpholine-4-carboxamide
PubChem CID28961584
Molecular FormulaC19H30N6O5
Molecular Weight422.49 g/mol
Exact Mass422.23
IUPAC NameN-[[(2R,3R,4S,5S)-4-hydroxy-5-(hydroxymethyl)-3-(4-pyrimidin-2-ylpiperazin-1-yl)oxolan-2-yl]methyl]morpholine-4-carboxamide
SMILESO=C(NC[C@H]1O[C@@H](CO)[C@@H](O)[C@H]1N1CCN(c2ncccn2)CC1)N1CCOCC1
InChIInChI=1S/C19H30N6O5/c26-13-15-17(27)16(14(30-15)12-22-19(28)25-8-10-29-11-9-25)23-4-6-24(7-5-23)18-20-2-1-3-21-18/h1-3,14-17,26-27H,4-13H2,(H,22,28)/t14-,15+,16+,17-/m1/s1
InChIKeyXXGLIWXUNJCRGU-LTIDMASMSA-N
XLogP-1.87
TPSA123.52 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.49
LogP ≤ 5-1.87
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Analyze N-[[(2R,3R,4S,5S)-4-hydroxy-5-(hydroxymethyl)-3-(4-pyrimidin-2-ylpiperazin-1-yl)oxolan-2-yl]methyl]morpholine-4-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[[(2R,3R,4S,5S)-4-hydroxy-5-(hydroxymethyl)-3-(4-pyrimidin-2-ylpiperazin-1-yl)oxolan-2-yl]methyl]morpholine-4-carboxamide?
The IUPAC name of N-[[(2R,3R,4S,5S)-4-hydroxy-5-(hydroxymethyl)-3-(4-pyrimidin-2-ylpiperazin-1-yl)oxolan-2-yl]methyl]morpholine-4-carboxamide (CID 28961584) is N-[[(2R,3R,4S,5S)-4-hydroxy-5-(hydroxymethyl)-3-(4-pyrimidin-2-ylpiperazin-1-yl)oxolan-2-yl]methyl]morpholine-4-carboxamide.
What is the SMILES notation for N-[[(2R,3R,4S,5S)-4-hydroxy-5-(hydroxymethyl)-3-(4-pyrimidin-2-ylpiperazin-1-yl)oxolan-2-yl]methyl]morpholine-4-carboxamide?
The canonical SMILES for N-[[(2R,3R,4S,5S)-4-hydroxy-5-(hydroxymethyl)-3-(4-pyrimidin-2-ylpiperazin-1-yl)oxolan-2-yl]methyl]morpholine-4-carboxamide is O=C(NC[C@H]1O[C@@H](CO)[C@@H](O)[C@H]1N1CCN(c2ncccn2)CC1)N1CCOCC1.
What is the InChIKey of N-[[(2R,3R,4S,5S)-4-hydroxy-5-(hydroxymethyl)-3-(4-pyrimidin-2-ylpiperazin-1-yl)oxolan-2-yl]methyl]morpholine-4-carboxamide?
The InChIKey is XXGLIWXUNJCRGU-LTIDMASMSA-N. The full InChI is InChI=1S/C19H30N6O5/c26-13-15-17(27)16(14(30-15)12-22-19(28)25-8-10-29-11-9-25)23-4-6-24(7-5-23)18-20-2-1-3-21-18/h1-3,14-17,26-27H,4-13H2,(H,22,28)/t14-,15+,16+,17-/m1/s1.
What are the key properties of N-[[(2R,3R,4S,5S)-4-hydroxy-5-(hydroxymethyl)-3-(4-pyrimidin-2-ylpiperazin-1-yl)oxolan-2-yl]methyl]morpholine-4-carboxamide?
N-[[(2R,3R,4S,5S)-4-hydroxy-5-(hydroxymethyl)-3-(4-pyrimidin-2-ylpiperazin-1-yl)oxolan-2-yl]methyl]morpholine-4-carboxamide has a molecular weight of 422.49 g/mol, XLogP of -1.87, 5 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[(2R,3R,4S,5S)-4-hydroxy-5-(hydroxymethyl)-3-(4-pyrimidin-2-ylpiperazin-1-yl)oxolan-2-yl]methyl]morpholine-4-carboxamide is sourced from PubChem (CID 28961584), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).