2-chloro-4-[3-(4-fluorophenoxy)piperidin-1-yl]-6-methylpyrimidine

C16H17ClFN3O — CID 142721422

IUPAC2-chloro-4-[3-(4-fluorophenoxy)piperidin-1-yl]-6-methylpyrimidine
SMILESCc1cc(N2CCCC(Oc3ccc(F)cc3)C2)nc(Cl)n1
InChIInChI=1S/C16H17ClFN3O/c1-11-9-15(20-16(17)19-11)21-8-2-3-14(10-21)22-13-6-4-12(18)5-7-13/h4-7,9,14H,2-3,8,10H2,1H3
InChIKeyHJLQYACGOKKZLI-UHFFFAOYSA-N
MW321.78 g/mol
LogP3.63
Rot. Bonds3

About 2-chloro-4-[3-(4-fluorophenoxy)piperidin-1-yl]-6-methylpyrimidine

2-chloro-4-[3-(4-fluorophenoxy)piperidin-1-yl]-6-methylpyrimidine (PubChem CID 142721422) has the molecular formula C16H17ClFN3O and a molecular weight of 321.78 g/mol. Its IUPAC name is 2-chloro-4-[3-(4-fluorophenoxy)piperidin-1-yl]-6-methylpyrimidine.

Molecular Properties

Compound Name2-chloro-4-[3-(4-fluorophenoxy)piperidin-1-yl]-6-methylpyrimidine
PubChem CID142721422
Molecular FormulaC16H17ClFN3O
Molecular Weight321.78 g/mol
Exact Mass321.10
IUPAC Name2-chloro-4-[3-(4-fluorophenoxy)piperidin-1-yl]-6-methylpyrimidine
SMILESCc1cc(N2CCCC(Oc3ccc(F)cc3)C2)nc(Cl)n1
InChIInChI=1S/C16H17ClFN3O/c1-11-9-15(20-16(17)19-11)21-8-2-3-14(10-21)22-13-6-4-12(18)5-7-13/h4-7,9,14H,2-3,8,10H2,1H3
InChIKeyHJLQYACGOKKZLI-UHFFFAOYSA-N
XLogP3.63
TPSA38.25 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.78
LogP ≤ 53.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-chloro-4-[3-(4-fluorophenoxy)piperidin-1-yl]-6-methylpyrimidine?
The IUPAC name of 2-chloro-4-[3-(4-fluorophenoxy)piperidin-1-yl]-6-methylpyrimidine (CID 142721422) is 2-chloro-4-[3-(4-fluorophenoxy)piperidin-1-yl]-6-methylpyrimidine.
What is the SMILES notation for 2-chloro-4-[3-(4-fluorophenoxy)piperidin-1-yl]-6-methylpyrimidine?
The canonical SMILES for 2-chloro-4-[3-(4-fluorophenoxy)piperidin-1-yl]-6-methylpyrimidine is Cc1cc(N2CCCC(Oc3ccc(F)cc3)C2)nc(Cl)n1.
What is the InChIKey of 2-chloro-4-[3-(4-fluorophenoxy)piperidin-1-yl]-6-methylpyrimidine?
The InChIKey is HJLQYACGOKKZLI-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17ClFN3O/c1-11-9-15(20-16(17)19-11)21-8-2-3-14(10-21)22-13-6-4-12(18)5-7-13/h4-7,9,14H,2-3,8,10H2,1H3.
What are the key properties of 2-chloro-4-[3-(4-fluorophenoxy)piperidin-1-yl]-6-methylpyrimidine?
2-chloro-4-[3-(4-fluorophenoxy)piperidin-1-yl]-6-methylpyrimidine has a molecular weight of 321.78 g/mol, XLogP of 3.63, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-4-[3-(4-fluorophenoxy)piperidin-1-yl]-6-methylpyrimidine is sourced from PubChem (CID 142721422), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).