4-[4-(2,4-difluorophenoxy)piperidin-1-yl]-5,6-dimethyl-2-pyridin-3-ylpyrimidine

C22H22F2N4O — CID 133318469

IUPAC4-[4-(2,4-difluorophenoxy)piperidin-1-yl]-5,6-dimethyl-2-pyridin-3-ylpyrimidine
SMILESCc1nc(-c2cccnc2)nc(N2CCC(Oc3ccc(F)cc3F)CC2)c1C
InChIInChI=1S/C22H22F2N4O/c1-14-15(2)26-21(16-4-3-9-25-13-16)27-22(14)28-10-7-18(8-11-28)29-20-6-5-17(23)12-19(20)24/h3-6,9,12-13,18H,7-8,10-11H2,1-2H3
InChIKeyFSTFYQHHSASEAK-UHFFFAOYSA-N
MW396.44 g/mol
LogP4.48
Rot. Bonds4

About 4-[4-(2,4-difluorophenoxy)piperidin-1-yl]-5,6-dimethyl-2-pyridin-3-ylpyrimidine

4-[4-(2,4-difluorophenoxy)piperidin-1-yl]-5,6-dimethyl-2-pyridin-3-ylpyrimidine (PubChem CID 133318469) has the molecular formula C22H22F2N4O and a molecular weight of 396.44 g/mol. Its IUPAC name is 4-[4-(2,4-difluorophenoxy)piperidin-1-yl]-5,6-dimethyl-2-pyridin-3-ylpyrimidine.

Molecular Properties

Compound Name4-[4-(2,4-difluorophenoxy)piperidin-1-yl]-5,6-dimethyl-2-pyridin-3-ylpyrimidine
PubChem CID133318469
Molecular FormulaC22H22F2N4O
Molecular Weight396.44 g/mol
Exact Mass396.18
IUPAC Name4-[4-(2,4-difluorophenoxy)piperidin-1-yl]-5,6-dimethyl-2-pyridin-3-ylpyrimidine
SMILESCc1nc(-c2cccnc2)nc(N2CCC(Oc3ccc(F)cc3F)CC2)c1C
InChIInChI=1S/C22H22F2N4O/c1-14-15(2)26-21(16-4-3-9-25-13-16)27-22(14)28-10-7-18(8-11-28)29-20-6-5-17(23)12-19(20)24/h3-6,9,12-13,18H,7-8,10-11H2,1-2H3
InChIKeyFSTFYQHHSASEAK-UHFFFAOYSA-N
XLogP4.48
TPSA51.14 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.44
LogP ≤ 54.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-[4-(2,4-difluorophenoxy)piperidin-1-yl]-5,6-dimethyl-2-pyridin-3-ylpyrimidine?
The IUPAC name of 4-[4-(2,4-difluorophenoxy)piperidin-1-yl]-5,6-dimethyl-2-pyridin-3-ylpyrimidine (CID 133318469) is 4-[4-(2,4-difluorophenoxy)piperidin-1-yl]-5,6-dimethyl-2-pyridin-3-ylpyrimidine.
What is the SMILES notation for 4-[4-(2,4-difluorophenoxy)piperidin-1-yl]-5,6-dimethyl-2-pyridin-3-ylpyrimidine?
The canonical SMILES for 4-[4-(2,4-difluorophenoxy)piperidin-1-yl]-5,6-dimethyl-2-pyridin-3-ylpyrimidine is Cc1nc(-c2cccnc2)nc(N2CCC(Oc3ccc(F)cc3F)CC2)c1C.
What is the InChIKey of 4-[4-(2,4-difluorophenoxy)piperidin-1-yl]-5,6-dimethyl-2-pyridin-3-ylpyrimidine?
The InChIKey is FSTFYQHHSASEAK-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22F2N4O/c1-14-15(2)26-21(16-4-3-9-25-13-16)27-22(14)28-10-7-18(8-11-28)29-20-6-5-17(23)12-19(20)24/h3-6,9,12-13,18H,7-8,10-11H2,1-2H3.
What are the key properties of 4-[4-(2,4-difluorophenoxy)piperidin-1-yl]-5,6-dimethyl-2-pyridin-3-ylpyrimidine?
4-[4-(2,4-difluorophenoxy)piperidin-1-yl]-5,6-dimethyl-2-pyridin-3-ylpyrimidine has a molecular weight of 396.44 g/mol, XLogP of 4.48, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-(2,4-difluorophenoxy)piperidin-1-yl]-5,6-dimethyl-2-pyridin-3-ylpyrimidine is sourced from PubChem (CID 133318469), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).