2-[2-[4-[(2-fluorophenoxy)methyl]piperidin-1-yl]ethyl]-4-[(2-methylpropan-2-yl)oxy]pyrimidine

C22H30FN3O2 — CID 22248439

IUPAC2-[2-[4-[(2-fluorophenoxy)methyl]piperidin-1-yl]ethyl]-4-[(2-methylpropan-2-yl)oxy]pyrimidine
SMILESCC(C)(C)Oc1ccnc(CCN2CCC(COc3ccccc3F)CC2)n1
InChIInChI=1S/C22H30FN3O2/c1-22(2,3)28-21-8-12-24-20(25-21)11-15-26-13-9-17(10-14-26)16-27-19-7-5-4-6-18(19)23/h4-8,12,17H,9-11,13-16H2,1-3H3
InChIKeyDJEFMWJUBPYWIP-UHFFFAOYSA-N
MW387.50 g/mol
LogP4.13
Rot. Bonds7

About 2-[2-[4-[(2-fluorophenoxy)methyl]piperidin-1-yl]ethyl]-4-[(2-methylpropan-2-yl)oxy]pyrimidine

2-[2-[4-[(2-fluorophenoxy)methyl]piperidin-1-yl]ethyl]-4-[(2-methylpropan-2-yl)oxy]pyrimidine (PubChem CID 22248439) has the molecular formula C22H30FN3O2 and a molecular weight of 387.50 g/mol. Its IUPAC name is 2-[2-[4-[(2-fluorophenoxy)methyl]piperidin-1-yl]ethyl]-4-[(2-methylpropan-2-yl)oxy]pyrimidine.

Molecular Properties

Compound Name2-[2-[4-[(2-fluorophenoxy)methyl]piperidin-1-yl]ethyl]-4-[(2-methylpropan-2-yl)oxy]pyrimidine
PubChem CID22248439
Molecular FormulaC22H30FN3O2
Molecular Weight387.50 g/mol
Exact Mass387.23
IUPAC Name2-[2-[4-[(2-fluorophenoxy)methyl]piperidin-1-yl]ethyl]-4-[(2-methylpropan-2-yl)oxy]pyrimidine
SMILESCC(C)(C)Oc1ccnc(CCN2CCC(COc3ccccc3F)CC2)n1
InChIInChI=1S/C22H30FN3O2/c1-22(2,3)28-21-8-12-24-20(25-21)11-15-26-13-9-17(10-14-26)16-27-19-7-5-4-6-18(19)23/h4-8,12,17H,9-11,13-16H2,1-3H3
InChIKeyDJEFMWJUBPYWIP-UHFFFAOYSA-N
XLogP4.13
TPSA47.48 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.50
LogP ≤ 54.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[2-[4-[(2-fluorophenoxy)methyl]piperidin-1-yl]ethyl]-4-[(2-methylpropan-2-yl)oxy]pyrimidine?
The IUPAC name of 2-[2-[4-[(2-fluorophenoxy)methyl]piperidin-1-yl]ethyl]-4-[(2-methylpropan-2-yl)oxy]pyrimidine (CID 22248439) is 2-[2-[4-[(2-fluorophenoxy)methyl]piperidin-1-yl]ethyl]-4-[(2-methylpropan-2-yl)oxy]pyrimidine.
What is the SMILES notation for 2-[2-[4-[(2-fluorophenoxy)methyl]piperidin-1-yl]ethyl]-4-[(2-methylpropan-2-yl)oxy]pyrimidine?
The canonical SMILES for 2-[2-[4-[(2-fluorophenoxy)methyl]piperidin-1-yl]ethyl]-4-[(2-methylpropan-2-yl)oxy]pyrimidine is CC(C)(C)Oc1ccnc(CCN2CCC(COc3ccccc3F)CC2)n1.
What is the InChIKey of 2-[2-[4-[(2-fluorophenoxy)methyl]piperidin-1-yl]ethyl]-4-[(2-methylpropan-2-yl)oxy]pyrimidine?
The InChIKey is DJEFMWJUBPYWIP-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H30FN3O2/c1-22(2,3)28-21-8-12-24-20(25-21)11-15-26-13-9-17(10-14-26)16-27-19-7-5-4-6-18(19)23/h4-8,12,17H,9-11,13-16H2,1-3H3.
What are the key properties of 2-[2-[4-[(2-fluorophenoxy)methyl]piperidin-1-yl]ethyl]-4-[(2-methylpropan-2-yl)oxy]pyrimidine?
2-[2-[4-[(2-fluorophenoxy)methyl]piperidin-1-yl]ethyl]-4-[(2-methylpropan-2-yl)oxy]pyrimidine has a molecular weight of 387.50 g/mol, XLogP of 4.13, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[4-[(2-fluorophenoxy)methyl]piperidin-1-yl]ethyl]-4-[(2-methylpropan-2-yl)oxy]pyrimidine is sourced from PubChem (CID 22248439), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).