3-[6-[1-[(3S,4R)-4-hydroxyoxolan-3-yl]piperidin-4-yl]-2-methylpyrimidin-4-yl]-N-methylpropanamide

C18H28N4O3 — CID 124996733

IUPAC3-[6-[1-[(3S,4R)-4-hydroxyoxolan-3-yl]piperidin-4-yl]-2-methylpyrimidin-4-yl]-N-methylpropanamide
SMILESCNC(=O)CCc1cc(C2CCN([C@H]3COC[C@@H]3O)CC2)nc(C)n1
InChIInChI=1S/C18H28N4O3/c1-12-20-14(3-4-18(24)19-2)9-15(21-12)13-5-7-22(8-6-13)16-10-25-11-17(16)23/h9,13,16-17,23H,3-8,10-11H2,1-2H3,(H,19,24)/t16-,17-/m0/s1
InChIKeyQVHVLMJRWNXGBL-IRXDYDNUSA-N
MW348.45 g/mol
LogP0.40
Rot. Bonds5

About 3-[6-[1-[(3S,4R)-4-hydroxyoxolan-3-yl]piperidin-4-yl]-2-methylpyrimidin-4-yl]-N-methylpropanamide

3-[6-[1-[(3S,4R)-4-hydroxyoxolan-3-yl]piperidin-4-yl]-2-methylpyrimidin-4-yl]-N-methylpropanamide (PubChem CID 124996733) has the molecular formula C18H28N4O3 and a molecular weight of 348.45 g/mol. Its IUPAC name is 3-[6-[1-[(3S,4R)-4-hydroxyoxolan-3-yl]piperidin-4-yl]-2-methylpyrimidin-4-yl]-N-methylpropanamide.

Molecular Properties

Compound Name3-[6-[1-[(3S,4R)-4-hydroxyoxolan-3-yl]piperidin-4-yl]-2-methylpyrimidin-4-yl]-N-methylpropanamide
PubChem CID124996733
Molecular FormulaC18H28N4O3
Molecular Weight348.45 g/mol
Exact Mass348.22
IUPAC Name3-[6-[1-[(3S,4R)-4-hydroxyoxolan-3-yl]piperidin-4-yl]-2-methylpyrimidin-4-yl]-N-methylpropanamide
SMILESCNC(=O)CCc1cc(C2CCN([C@H]3COC[C@@H]3O)CC2)nc(C)n1
InChIInChI=1S/C18H28N4O3/c1-12-20-14(3-4-18(24)19-2)9-15(21-12)13-5-7-22(8-6-13)16-10-25-11-17(16)23/h9,13,16-17,23H,3-8,10-11H2,1-2H3,(H,19,24)/t16-,17-/m0/s1
InChIKeyQVHVLMJRWNXGBL-IRXDYDNUSA-N
XLogP0.40
TPSA87.58 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.45
LogP ≤ 50.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-[6-[1-[(3S,4R)-4-hydroxyoxolan-3-yl]piperidin-4-yl]-2-methylpyrimidin-4-yl]-N-methylpropanamide?
The IUPAC name of 3-[6-[1-[(3S,4R)-4-hydroxyoxolan-3-yl]piperidin-4-yl]-2-methylpyrimidin-4-yl]-N-methylpropanamide (CID 124996733) is 3-[6-[1-[(3S,4R)-4-hydroxyoxolan-3-yl]piperidin-4-yl]-2-methylpyrimidin-4-yl]-N-methylpropanamide.
What is the SMILES notation for 3-[6-[1-[(3S,4R)-4-hydroxyoxolan-3-yl]piperidin-4-yl]-2-methylpyrimidin-4-yl]-N-methylpropanamide?
The canonical SMILES for 3-[6-[1-[(3S,4R)-4-hydroxyoxolan-3-yl]piperidin-4-yl]-2-methylpyrimidin-4-yl]-N-methylpropanamide is CNC(=O)CCc1cc(C2CCN([C@H]3COC[C@@H]3O)CC2)nc(C)n1.
What is the InChIKey of 3-[6-[1-[(3S,4R)-4-hydroxyoxolan-3-yl]piperidin-4-yl]-2-methylpyrimidin-4-yl]-N-methylpropanamide?
The InChIKey is QVHVLMJRWNXGBL-IRXDYDNUSA-N. The full InChI is InChI=1S/C18H28N4O3/c1-12-20-14(3-4-18(24)19-2)9-15(21-12)13-5-7-22(8-6-13)16-10-25-11-17(16)23/h9,13,16-17,23H,3-8,10-11H2,1-2H3,(H,19,24)/t16-,17-/m0/s1.
What are the key properties of 3-[6-[1-[(3S,4R)-4-hydroxyoxolan-3-yl]piperidin-4-yl]-2-methylpyrimidin-4-yl]-N-methylpropanamide?
3-[6-[1-[(3S,4R)-4-hydroxyoxolan-3-yl]piperidin-4-yl]-2-methylpyrimidin-4-yl]-N-methylpropanamide has a molecular weight of 348.45 g/mol, XLogP of 0.40, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[6-[1-[(3S,4R)-4-hydroxyoxolan-3-yl]piperidin-4-yl]-2-methylpyrimidin-4-yl]-N-methylpropanamide is sourced from PubChem (CID 124996733), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).