2-[2-[4-hydroxy-4-(hydroxymethyl)piperidin-1-yl]-4-morpholin-4-ylpyrimidin-5-yl]-2-methylpropanoic acid

C18H28N4O5 — CID 72879341

IUPAC2-[2-[4-hydroxy-4-(hydroxymethyl)piperidin-1-yl]-4-morpholin-4-ylpyrimidin-5-yl]-2-methylpropanoic acid
SMILESCC(C)(C(=O)O)c1cnc(N2CCC(O)(CO)CC2)nc1N1CCOCC1
InChIInChI=1S/C18H28N4O5/c1-17(2,15(24)25)13-11-19-16(20-14(13)21-7-9-27-10-8-21)22-5-3-18(26,12-23)4-6-22/h11,23,26H,3-10,12H2,1-2H3,(H,24,25)
InChIKeyUTFQPRHNHAOUJC-UHFFFAOYSA-N
MW380.45 g/mol
LogP-0.00
Rot. Bonds5

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

2-[2-[4-hydroxy-4-(hydroxymethyl)piperidin-1-yl]-4-morpholin-4-ylpyrimidin-5-yl]-2-methylpropanoic acid (PubChem CID 72879341) has the molecular formula C18H28N4O5 and a molecular weight of 380.45 g/mol. Its IUPAC name is 2-[2-[4-hydroxy-4-(hydroxymethyl)piperidin-1-yl]-4-morpholin-4-ylpyrimidin-5-yl]-2-methylpropanoic acid.

Molecular Properties

Compound Name2-[2-[4-hydroxy-4-(hydroxymethyl)piperidin-1-yl]-4-morpholin-4-ylpyrimidin-5-yl]-2-methylpropanoic acid
PubChem CID72879341
Molecular FormulaC18H28N4O5
Molecular Weight380.45 g/mol
Exact Mass380.21
IUPAC Name2-[2-[4-hydroxy-4-(hydroxymethyl)piperidin-1-yl]-4-morpholin-4-ylpyrimidin-5-yl]-2-methylpropanoic acid
SMILESCC(C)(C(=O)O)c1cnc(N2CCC(O)(CO)CC2)nc1N1CCOCC1
InChIInChI=1S/C18H28N4O5/c1-17(2,15(24)25)13-11-19-16(20-14(13)21-7-9-27-10-8-21)22-5-3-18(26,12-23)4-6-22/h11,23,26H,3-10,12H2,1-2H3,(H,24,25)
InChIKeyUTFQPRHNHAOUJC-UHFFFAOYSA-N
XLogP-0.00
TPSA119.25 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.45
LogP ≤ 5-0.00
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 2-[2-[4-hydroxy-4-(hydroxymethyl)piperidin-1-yl]-4-morpholin-4-ylpyrimidin-5-yl]-2-methylpropanoic acid?
The IUPAC name of 2-[2-[4-hydroxy-4-(hydroxymethyl)piperidin-1-yl]-4-morpholin-4-ylpyrimidin-5-yl]-2-methylpropanoic acid (CID 72879341) is 2-[2-[4-hydroxy-4-(hydroxymethyl)piperidin-1-yl]-4-morpholin-4-ylpyrimidin-5-yl]-2-methylpropanoic acid.
What is the SMILES notation for 2-[2-[4-hydroxy-4-(hydroxymethyl)piperidin-1-yl]-4-morpholin-4-ylpyrimidin-5-yl]-2-methylpropanoic acid?
The canonical SMILES for 2-[2-[4-hydroxy-4-(hydroxymethyl)piperidin-1-yl]-4-morpholin-4-ylpyrimidin-5-yl]-2-methylpropanoic acid is CC(C)(C(=O)O)c1cnc(N2CCC(O)(CO)CC2)nc1N1CCOCC1.
What is the InChIKey of 2-[2-[4-hydroxy-4-(hydroxymethyl)piperidin-1-yl]-4-morpholin-4-ylpyrimidin-5-yl]-2-methylpropanoic acid?
The InChIKey is UTFQPRHNHAOUJC-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H28N4O5/c1-17(2,15(24)25)13-11-19-16(20-14(13)21-7-9-27-10-8-21)22-5-3-18(26,12-23)4-6-22/h11,23,26H,3-10,12H2,1-2H3,(H,24,25).
What are the key properties of 2-[2-[4-hydroxy-4-(hydroxymethyl)piperidin-1-yl]-4-morpholin-4-ylpyrimidin-5-yl]-2-methylpropanoic acid?
2-[2-[4-hydroxy-4-(hydroxymethyl)piperidin-1-yl]-4-morpholin-4-ylpyrimidin-5-yl]-2-methylpropanoic acid has a molecular weight of 380.45 g/mol, XLogP of -0.00, 5 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[4-hydroxy-4-(hydroxymethyl)piperidin-1-yl]-4-morpholin-4-ylpyrimidin-5-yl]-2-methylpropanoic acid is sourced from PubChem (CID 72879341), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).