1-[4-[[(6-ethoxypyrimidin-4-yl)amino]methyl]piperidin-1-yl]-2,2,2-trifluoroethanone

C14H19F3N4O2 — CID 133485946

IUPAC1-[4-[[(6-ethoxypyrimidin-4-yl)amino]methyl]piperidin-1-yl]-2,2,2-trifluoroethanone
SMILESCCOc1cc(NCC2CCN(C(=O)C(F)(F)F)CC2)ncn1
InChIInChI=1S/C14H19F3N4O2/c1-2-23-12-7-11(19-9-20-12)18-8-10-3-5-21(6-4-10)13(22)14(15,16)17/h7,9-10H,2-6,8H2,1H3,(H,18,19,20)
InChIKeyFKSNYQSZAUXYLB-UHFFFAOYSA-N
MW332.33 g/mol
LogP2.09
Rot. Bonds5

About 1-[4-[[(6-ethoxypyrimidin-4-yl)amino]methyl]piperidin-1-yl]-2,2,2-trifluoroethanone

1-[4-[[(6-ethoxypyrimidin-4-yl)amino]methyl]piperidin-1-yl]-2,2,2-trifluoroethanone (PubChem CID 133485946) has the molecular formula C14H19F3N4O2 and a molecular weight of 332.33 g/mol. Its IUPAC name is 1-[4-[[(6-ethoxypyrimidin-4-yl)amino]methyl]piperidin-1-yl]-2,2,2-trifluoroethanone.

Molecular Properties

Compound Name1-[4-[[(6-ethoxypyrimidin-4-yl)amino]methyl]piperidin-1-yl]-2,2,2-trifluoroethanone
PubChem CID133485946
Molecular FormulaC14H19F3N4O2
Molecular Weight332.33 g/mol
Exact Mass332.15
IUPAC Name1-[4-[[(6-ethoxypyrimidin-4-yl)amino]methyl]piperidin-1-yl]-2,2,2-trifluoroethanone
SMILESCCOc1cc(NCC2CCN(C(=O)C(F)(F)F)CC2)ncn1
InChIInChI=1S/C14H19F3N4O2/c1-2-23-12-7-11(19-9-20-12)18-8-10-3-5-21(6-4-10)13(22)14(15,16)17/h7,9-10H,2-6,8H2,1H3,(H,18,19,20)
InChIKeyFKSNYQSZAUXYLB-UHFFFAOYSA-N
XLogP2.09
TPSA67.35 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.33
LogP ≤ 52.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-[4-[[(6-ethoxypyrimidin-4-yl)amino]methyl]piperidin-1-yl]-2,2,2-trifluoroethanone?
The IUPAC name of 1-[4-[[(6-ethoxypyrimidin-4-yl)amino]methyl]piperidin-1-yl]-2,2,2-trifluoroethanone (CID 133485946) is 1-[4-[[(6-ethoxypyrimidin-4-yl)amino]methyl]piperidin-1-yl]-2,2,2-trifluoroethanone.
What is the SMILES notation for 1-[4-[[(6-ethoxypyrimidin-4-yl)amino]methyl]piperidin-1-yl]-2,2,2-trifluoroethanone?
The canonical SMILES for 1-[4-[[(6-ethoxypyrimidin-4-yl)amino]methyl]piperidin-1-yl]-2,2,2-trifluoroethanone is CCOc1cc(NCC2CCN(C(=O)C(F)(F)F)CC2)ncn1.
What is the InChIKey of 1-[4-[[(6-ethoxypyrimidin-4-yl)amino]methyl]piperidin-1-yl]-2,2,2-trifluoroethanone?
The InChIKey is FKSNYQSZAUXYLB-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19F3N4O2/c1-2-23-12-7-11(19-9-20-12)18-8-10-3-5-21(6-4-10)13(22)14(15,16)17/h7,9-10H,2-6,8H2,1H3,(H,18,19,20).
What are the key properties of 1-[4-[[(6-ethoxypyrimidin-4-yl)amino]methyl]piperidin-1-yl]-2,2,2-trifluoroethanone?
1-[4-[[(6-ethoxypyrimidin-4-yl)amino]methyl]piperidin-1-yl]-2,2,2-trifluoroethanone has a molecular weight of 332.33 g/mol, XLogP of 2.09, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[[(6-ethoxypyrimidin-4-yl)amino]methyl]piperidin-1-yl]-2,2,2-trifluoroethanone is sourced from PubChem (CID 133485946), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).