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

C16H17ClFN3O — CID 133316044

IUPAC4-chloro-6-[4-(4-fluorophenoxy)piperidin-1-yl]-2-methylpyrimidine
SMILESCc1nc(Cl)cc(N2CCC(Oc3ccc(F)cc3)CC2)n1
InChIInChI=1S/C16H17ClFN3O/c1-11-19-15(17)10-16(20-11)21-8-6-14(7-9-21)22-13-4-2-12(18)3-5-13/h2-5,10,14H,6-9H2,1H3
InChIKeyPHJXXTLMTGUOFI-UHFFFAOYSA-N
MW321.78 g/mol
LogP3.63
Rot. Bonds3

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

4-chloro-6-[4-(4-fluorophenoxy)piperidin-1-yl]-2-methylpyrimidine (PubChem CID 133316044) has the molecular formula C16H17ClFN3O and a molecular weight of 321.78 g/mol. Its IUPAC name is 4-chloro-6-[4-(4-fluorophenoxy)piperidin-1-yl]-2-methylpyrimidine.

Molecular Properties

Compound Name4-chloro-6-[4-(4-fluorophenoxy)piperidin-1-yl]-2-methylpyrimidine
PubChem CID133316044
Molecular FormulaC16H17ClFN3O
Molecular Weight321.78 g/mol
Exact Mass321.10
IUPAC Name4-chloro-6-[4-(4-fluorophenoxy)piperidin-1-yl]-2-methylpyrimidine
SMILESCc1nc(Cl)cc(N2CCC(Oc3ccc(F)cc3)CC2)n1
InChIInChI=1S/C16H17ClFN3O/c1-11-19-15(17)10-16(20-11)21-8-6-14(7-9-21)22-13-4-2-12(18)3-5-13/h2-5,10,14H,6-9H2,1H3
InChIKeyPHJXXTLMTGUOFI-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 4-chloro-6-[4-(4-fluorophenoxy)piperidin-1-yl]-2-methylpyrimidine?
The IUPAC name of 4-chloro-6-[4-(4-fluorophenoxy)piperidin-1-yl]-2-methylpyrimidine (CID 133316044) is 4-chloro-6-[4-(4-fluorophenoxy)piperidin-1-yl]-2-methylpyrimidine.
What is the SMILES notation for 4-chloro-6-[4-(4-fluorophenoxy)piperidin-1-yl]-2-methylpyrimidine?
The canonical SMILES for 4-chloro-6-[4-(4-fluorophenoxy)piperidin-1-yl]-2-methylpyrimidine is Cc1nc(Cl)cc(N2CCC(Oc3ccc(F)cc3)CC2)n1.
What is the InChIKey of 4-chloro-6-[4-(4-fluorophenoxy)piperidin-1-yl]-2-methylpyrimidine?
The InChIKey is PHJXXTLMTGUOFI-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17ClFN3O/c1-11-19-15(17)10-16(20-11)21-8-6-14(7-9-21)22-13-4-2-12(18)3-5-13/h2-5,10,14H,6-9H2,1H3.
What are the key properties of 4-chloro-6-[4-(4-fluorophenoxy)piperidin-1-yl]-2-methylpyrimidine?
4-chloro-6-[4-(4-fluorophenoxy)piperidin-1-yl]-2-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 4-chloro-6-[4-(4-fluorophenoxy)piperidin-1-yl]-2-methylpyrimidine is sourced from PubChem (CID 133316044), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).