propan-2-yl 4-[6-(4-ethynyl-2-fluorophenoxy)-5-methylpyrimidin-4-yl]oxypiperidine-1-carboxylate

C22H24FN3O4 — CID 11315931

IUPACpropan-2-yl 4-[6-(4-ethynyl-2-fluorophenoxy)-5-methylpyrimidin-4-yl]oxypiperidine-1-carboxylate
SMILESC#Cc1ccc(Oc2ncnc(OC3CCN(C(=O)OC(C)C)CC3)c2C)c(F)c1
InChIInChI=1S/C22H24FN3O4/c1-5-16-6-7-19(18(23)12-16)30-21-15(4)20(24-13-25-21)29-17-8-10-26(11-9-17)22(27)28-14(2)3/h1,6-7,12-14,17H,8-11H2,2-4H3
InChIKeyPYYPVQNFBDSXFG-UHFFFAOYSA-N
MW413.45 g/mol
LogP4.09
Rot. Bonds5

About propan-2-yl 4-[6-(4-ethynyl-2-fluorophenoxy)-5-methylpyrimidin-4-yl]oxypiperidine-1-carboxylate

propan-2-yl 4-[6-(4-ethynyl-2-fluorophenoxy)-5-methylpyrimidin-4-yl]oxypiperidine-1-carboxylate (PubChem CID 11315931) has the molecular formula C22H24FN3O4 and a molecular weight of 413.45 g/mol. Its IUPAC name is propan-2-yl 4-[6-(4-ethynyl-2-fluorophenoxy)-5-methylpyrimidin-4-yl]oxypiperidine-1-carboxylate.

Molecular Properties

Compound Namepropan-2-yl 4-[6-(4-ethynyl-2-fluorophenoxy)-5-methylpyrimidin-4-yl]oxypiperidine-1-carboxylate
PubChem CID11315931
Molecular FormulaC22H24FN3O4
Molecular Weight413.45 g/mol
Exact Mass413.18
IUPAC Namepropan-2-yl 4-[6-(4-ethynyl-2-fluorophenoxy)-5-methylpyrimidin-4-yl]oxypiperidine-1-carboxylate
SMILESC#Cc1ccc(Oc2ncnc(OC3CCN(C(=O)OC(C)C)CC3)c2C)c(F)c1
InChIInChI=1S/C22H24FN3O4/c1-5-16-6-7-19(18(23)12-16)30-21-15(4)20(24-13-25-21)29-17-8-10-26(11-9-17)22(27)28-14(2)3/h1,6-7,12-14,17H,8-11H2,2-4H3
InChIKeyPYYPVQNFBDSXFG-UHFFFAOYSA-N
XLogP4.09
TPSA73.78 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.45
LogP ≤ 54.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of propan-2-yl 4-[6-(4-ethynyl-2-fluorophenoxy)-5-methylpyrimidin-4-yl]oxypiperidine-1-carboxylate?
The IUPAC name of propan-2-yl 4-[6-(4-ethynyl-2-fluorophenoxy)-5-methylpyrimidin-4-yl]oxypiperidine-1-carboxylate (CID 11315931) is propan-2-yl 4-[6-(4-ethynyl-2-fluorophenoxy)-5-methylpyrimidin-4-yl]oxypiperidine-1-carboxylate.
What is the SMILES notation for propan-2-yl 4-[6-(4-ethynyl-2-fluorophenoxy)-5-methylpyrimidin-4-yl]oxypiperidine-1-carboxylate?
The canonical SMILES for propan-2-yl 4-[6-(4-ethynyl-2-fluorophenoxy)-5-methylpyrimidin-4-yl]oxypiperidine-1-carboxylate is C#Cc1ccc(Oc2ncnc(OC3CCN(C(=O)OC(C)C)CC3)c2C)c(F)c1.
What is the InChIKey of propan-2-yl 4-[6-(4-ethynyl-2-fluorophenoxy)-5-methylpyrimidin-4-yl]oxypiperidine-1-carboxylate?
The InChIKey is PYYPVQNFBDSXFG-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24FN3O4/c1-5-16-6-7-19(18(23)12-16)30-21-15(4)20(24-13-25-21)29-17-8-10-26(11-9-17)22(27)28-14(2)3/h1,6-7,12-14,17H,8-11H2,2-4H3.
What are the key properties of propan-2-yl 4-[6-(4-ethynyl-2-fluorophenoxy)-5-methylpyrimidin-4-yl]oxypiperidine-1-carboxylate?
propan-2-yl 4-[6-(4-ethynyl-2-fluorophenoxy)-5-methylpyrimidin-4-yl]oxypiperidine-1-carboxylate has a molecular weight of 413.45 g/mol, XLogP of 4.09, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for propan-2-yl 4-[6-(4-ethynyl-2-fluorophenoxy)-5-methylpyrimidin-4-yl]oxypiperidine-1-carboxylate is sourced from PubChem (CID 11315931), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).