(3R,4R)-1-(4-ethyl-5-methylpyrimidin-2-yl)-4-(4-hydroxypiperidin-1-yl)piperidin-3-ol

C17H28N4O2 — CID 56861738

IUPAC(3R,4R)-1-(4-ethyl-5-methylpyrimidin-2-yl)-4-(4-hydroxypiperidin-1-yl)piperidin-3-ol
SMILESCCc1nc(N2CC[C@@H](N3CCC(O)CC3)[C@H](O)C2)ncc1C
InChIInChI=1S/C17H28N4O2/c1-3-14-12(2)10-18-17(19-14)21-9-6-15(16(23)11-21)20-7-4-13(22)5-8-20/h10,13,15-16,22-23H,3-9,11H2,1-2H3/t15-,16-/m1/s1
InChIKeyXHQXFNBWNQVGQX-HZPDHXFCSA-N
MW320.44 g/mol
LogP0.74
Rot. Bonds3

About (3R,4R)-1-(4-ethyl-5-methylpyrimidin-2-yl)-4-(4-hydroxypiperidin-1-yl)piperidin-3-ol

(3R,4R)-1-(4-ethyl-5-methylpyrimidin-2-yl)-4-(4-hydroxypiperidin-1-yl)piperidin-3-ol (PubChem CID 56861738) has the molecular formula C17H28N4O2 and a molecular weight of 320.44 g/mol. Its IUPAC name is (3R,4R)-1-(4-ethyl-5-methylpyrimidin-2-yl)-4-(4-hydroxypiperidin-1-yl)piperidin-3-ol.

Molecular Properties

Compound Name(3R,4R)-1-(4-ethyl-5-methylpyrimidin-2-yl)-4-(4-hydroxypiperidin-1-yl)piperidin-3-ol
PubChem CID56861738
Molecular FormulaC17H28N4O2
Molecular Weight320.44 g/mol
Exact Mass320.22
IUPAC Name(3R,4R)-1-(4-ethyl-5-methylpyrimidin-2-yl)-4-(4-hydroxypiperidin-1-yl)piperidin-3-ol
SMILESCCc1nc(N2CC[C@@H](N3CCC(O)CC3)[C@H](O)C2)ncc1C
InChIInChI=1S/C17H28N4O2/c1-3-14-12(2)10-18-17(19-14)21-9-6-15(16(23)11-21)20-7-4-13(22)5-8-20/h10,13,15-16,22-23H,3-9,11H2,1-2H3/t15-,16-/m1/s1
InChIKeyXHQXFNBWNQVGQX-HZPDHXFCSA-N
XLogP0.74
TPSA72.72 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.44
LogP ≤ 50.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of (3R,4R)-1-(4-ethyl-5-methylpyrimidin-2-yl)-4-(4-hydroxypiperidin-1-yl)piperidin-3-ol?
The IUPAC name of (3R,4R)-1-(4-ethyl-5-methylpyrimidin-2-yl)-4-(4-hydroxypiperidin-1-yl)piperidin-3-ol (CID 56861738) is (3R,4R)-1-(4-ethyl-5-methylpyrimidin-2-yl)-4-(4-hydroxypiperidin-1-yl)piperidin-3-ol.
What is the SMILES notation for (3R,4R)-1-(4-ethyl-5-methylpyrimidin-2-yl)-4-(4-hydroxypiperidin-1-yl)piperidin-3-ol?
The canonical SMILES for (3R,4R)-1-(4-ethyl-5-methylpyrimidin-2-yl)-4-(4-hydroxypiperidin-1-yl)piperidin-3-ol is CCc1nc(N2CC[C@@H](N3CCC(O)CC3)[C@H](O)C2)ncc1C.
What is the InChIKey of (3R,4R)-1-(4-ethyl-5-methylpyrimidin-2-yl)-4-(4-hydroxypiperidin-1-yl)piperidin-3-ol?
The InChIKey is XHQXFNBWNQVGQX-HZPDHXFCSA-N. The full InChI is InChI=1S/C17H28N4O2/c1-3-14-12(2)10-18-17(19-14)21-9-6-15(16(23)11-21)20-7-4-13(22)5-8-20/h10,13,15-16,22-23H,3-9,11H2,1-2H3/t15-,16-/m1/s1.
What are the key properties of (3R,4R)-1-(4-ethyl-5-methylpyrimidin-2-yl)-4-(4-hydroxypiperidin-1-yl)piperidin-3-ol?
(3R,4R)-1-(4-ethyl-5-methylpyrimidin-2-yl)-4-(4-hydroxypiperidin-1-yl)piperidin-3-ol has a molecular weight of 320.44 g/mol, XLogP of 0.74, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,4R)-1-(4-ethyl-5-methylpyrimidin-2-yl)-4-(4-hydroxypiperidin-1-yl)piperidin-3-ol is sourced from PubChem (CID 56861738), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).