2-[2-(3-hydroxy-3-methylpiperidin-1-yl)-4-morpholin-4-ylpyrimidin-5-yl]-2-methylpropanoic acid

C18H28N4O4 — CID 72872134

IUPAC2-[2-(3-hydroxy-3-methylpiperidin-1-yl)-4-morpholin-4-ylpyrimidin-5-yl]-2-methylpropanoic acid
SMILESCC1(O)CCCN(c2ncc(C(C)(C)C(=O)O)c(N3CCOCC3)n2)C1
InChIInChI=1S/C18H28N4O4/c1-17(2,15(23)24)13-11-19-16(22-6-4-5-18(3,25)12-22)20-14(13)21-7-9-26-10-8-21/h11,25H,4-10,12H2,1-3H3,(H,23,24)
InChIKeyLFGLLCZJSIMHMW-UHFFFAOYSA-N
MW364.45 g/mol
LogP1.03
Rot. Bonds4

About 2-[2-(3-hydroxy-3-methylpiperidin-1-yl)-4-morpholin-4-ylpyrimidin-5-yl]-2-methylpropanoic acid

2-[2-(3-hydroxy-3-methylpiperidin-1-yl)-4-morpholin-4-ylpyrimidin-5-yl]-2-methylpropanoic acid (PubChem CID 72872134) has the molecular formula C18H28N4O4 and a molecular weight of 364.45 g/mol. Its IUPAC name is 2-[2-(3-hydroxy-3-methylpiperidin-1-yl)-4-morpholin-4-ylpyrimidin-5-yl]-2-methylpropanoic acid.

Molecular Properties

Compound Name2-[2-(3-hydroxy-3-methylpiperidin-1-yl)-4-morpholin-4-ylpyrimidin-5-yl]-2-methylpropanoic acid
PubChem CID72872134
Molecular FormulaC18H28N4O4
Molecular Weight364.45 g/mol
Exact Mass364.21
IUPAC Name2-[2-(3-hydroxy-3-methylpiperidin-1-yl)-4-morpholin-4-ylpyrimidin-5-yl]-2-methylpropanoic acid
SMILESCC1(O)CCCN(c2ncc(C(C)(C)C(=O)O)c(N3CCOCC3)n2)C1
InChIInChI=1S/C18H28N4O4/c1-17(2,15(23)24)13-11-19-16(22-6-4-5-18(3,25)12-22)20-14(13)21-7-9-26-10-8-21/h11,25H,4-10,12H2,1-3H3,(H,23,24)
InChIKeyLFGLLCZJSIMHMW-UHFFFAOYSA-N
XLogP1.03
TPSA99.02 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.45
LogP ≤ 51.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-[2-(3-hydroxy-3-methylpiperidin-1-yl)-4-morpholin-4-ylpyrimidin-5-yl]-2-methylpropanoic acid?
The IUPAC name of 2-[2-(3-hydroxy-3-methylpiperidin-1-yl)-4-morpholin-4-ylpyrimidin-5-yl]-2-methylpropanoic acid (CID 72872134) is 2-[2-(3-hydroxy-3-methylpiperidin-1-yl)-4-morpholin-4-ylpyrimidin-5-yl]-2-methylpropanoic acid.
What is the SMILES notation for 2-[2-(3-hydroxy-3-methylpiperidin-1-yl)-4-morpholin-4-ylpyrimidin-5-yl]-2-methylpropanoic acid?
The canonical SMILES for 2-[2-(3-hydroxy-3-methylpiperidin-1-yl)-4-morpholin-4-ylpyrimidin-5-yl]-2-methylpropanoic acid is CC1(O)CCCN(c2ncc(C(C)(C)C(=O)O)c(N3CCOCC3)n2)C1.
What is the InChIKey of 2-[2-(3-hydroxy-3-methylpiperidin-1-yl)-4-morpholin-4-ylpyrimidin-5-yl]-2-methylpropanoic acid?
The InChIKey is LFGLLCZJSIMHMW-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H28N4O4/c1-17(2,15(23)24)13-11-19-16(22-6-4-5-18(3,25)12-22)20-14(13)21-7-9-26-10-8-21/h11,25H,4-10,12H2,1-3H3,(H,23,24).
What are the key properties of 2-[2-(3-hydroxy-3-methylpiperidin-1-yl)-4-morpholin-4-ylpyrimidin-5-yl]-2-methylpropanoic acid?
2-[2-(3-hydroxy-3-methylpiperidin-1-yl)-4-morpholin-4-ylpyrimidin-5-yl]-2-methylpropanoic acid has a molecular weight of 364.45 g/mol, XLogP of 1.03, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(3-hydroxy-3-methylpiperidin-1-yl)-4-morpholin-4-ylpyrimidin-5-yl]-2-methylpropanoic acid is sourced from PubChem (CID 72872134), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).