2-[(4-fluorophenoxy)methyl]-5-methylsulfonyl-4-piperidin-3-ylpyrimidine

C17H20FN3O3S — CID 56863043

IUPAC2-[(4-fluorophenoxy)methyl]-5-methylsulfonyl-4-piperidin-3-ylpyrimidine
SMILESCS(=O)(=O)c1cnc(COc2ccc(F)cc2)nc1C1CCCNC1
InChIInChI=1S/C17H20FN3O3S/c1-25(22,23)15-10-20-16(11-24-14-6-4-13(18)5-7-14)21-17(15)12-3-2-8-19-9-12/h4-7,10,12,19H,2-3,8-9,11H2,1H3
InChIKeyQXJWCSITPPORMN-UHFFFAOYSA-N
MW365.43 g/mol
LogP2.07
Rot. Bonds5

About 2-[(4-fluorophenoxy)methyl]-5-methylsulfonyl-4-piperidin-3-ylpyrimidine

2-[(4-fluorophenoxy)methyl]-5-methylsulfonyl-4-piperidin-3-ylpyrimidine (PubChem CID 56863043) has the molecular formula C17H20FN3O3S and a molecular weight of 365.43 g/mol. Its IUPAC name is 2-[(4-fluorophenoxy)methyl]-5-methylsulfonyl-4-piperidin-3-ylpyrimidine.

Molecular Properties

Compound Name2-[(4-fluorophenoxy)methyl]-5-methylsulfonyl-4-piperidin-3-ylpyrimidine
PubChem CID56863043
Molecular FormulaC17H20FN3O3S
Molecular Weight365.43 g/mol
Exact Mass365.12
IUPAC Name2-[(4-fluorophenoxy)methyl]-5-methylsulfonyl-4-piperidin-3-ylpyrimidine
SMILESCS(=O)(=O)c1cnc(COc2ccc(F)cc2)nc1C1CCCNC1
InChIInChI=1S/C17H20FN3O3S/c1-25(22,23)15-10-20-16(11-24-14-6-4-13(18)5-7-14)21-17(15)12-3-2-8-19-9-12/h4-7,10,12,19H,2-3,8-9,11H2,1H3
InChIKeyQXJWCSITPPORMN-UHFFFAOYSA-N
XLogP2.07
TPSA81.18 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.43
LogP ≤ 52.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[(4-fluorophenoxy)methyl]-5-methylsulfonyl-4-piperidin-3-ylpyrimidine?
The IUPAC name of 2-[(4-fluorophenoxy)methyl]-5-methylsulfonyl-4-piperidin-3-ylpyrimidine (CID 56863043) is 2-[(4-fluorophenoxy)methyl]-5-methylsulfonyl-4-piperidin-3-ylpyrimidine.
What is the SMILES notation for 2-[(4-fluorophenoxy)methyl]-5-methylsulfonyl-4-piperidin-3-ylpyrimidine?
The canonical SMILES for 2-[(4-fluorophenoxy)methyl]-5-methylsulfonyl-4-piperidin-3-ylpyrimidine is CS(=O)(=O)c1cnc(COc2ccc(F)cc2)nc1C1CCCNC1.
What is the InChIKey of 2-[(4-fluorophenoxy)methyl]-5-methylsulfonyl-4-piperidin-3-ylpyrimidine?
The InChIKey is QXJWCSITPPORMN-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20FN3O3S/c1-25(22,23)15-10-20-16(11-24-14-6-4-13(18)5-7-14)21-17(15)12-3-2-8-19-9-12/h4-7,10,12,19H,2-3,8-9,11H2,1H3.
What are the key properties of 2-[(4-fluorophenoxy)methyl]-5-methylsulfonyl-4-piperidin-3-ylpyrimidine?
2-[(4-fluorophenoxy)methyl]-5-methylsulfonyl-4-piperidin-3-ylpyrimidine has a molecular weight of 365.43 g/mol, XLogP of 2.07, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-fluorophenoxy)methyl]-5-methylsulfonyl-4-piperidin-3-ylpyrimidine is sourced from PubChem (CID 56863043), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).