2-[4-[[4-(6-chloro-2-methyl-3-pyridinyl)-2,6-difluorophenoxy]methyl]piperidin-1-yl]-5-ethylpyrimidine

C24H25ClF2N4O — CID 44608205

IUPAC2-[4-[[4-(6-chloro-2-methyl-3-pyridinyl)-2,6-difluorophenoxy]methyl]piperidin-1-yl]-5-ethylpyrimidine
SMILESCCc1cnc(N2CCC(COc3c(F)cc(-c4ccc(Cl)nc4C)cc3F)CC2)nc1
InChIInChI=1S/C24H25ClF2N4O/c1-3-16-12-28-24(29-13-16)31-8-6-17(7-9-31)14-32-23-20(26)10-18(11-21(23)27)19-4-5-22(25)30-15(19)2/h4-5,10-13,17H,3,6-9,14H2,1-2H3
InChIKeySUJUORUXFSWUIZ-UHFFFAOYSA-N
MW458.94 g/mol
LogP5.64
Rot. Bonds6

About 2-[4-[[4-(6-chloro-2-methyl-3-pyridinyl)-2,6-difluorophenoxy]methyl]piperidin-1-yl]-5-ethylpyrimidine

2-[4-[[4-(6-chloro-2-methyl-3-pyridinyl)-2,6-difluorophenoxy]methyl]piperidin-1-yl]-5-ethylpyrimidine (PubChem CID 44608205) has the molecular formula C24H25ClF2N4O and a molecular weight of 458.94 g/mol. Its IUPAC name is 2-[4-[[4-(6-chloro-2-methyl-3-pyridinyl)-2,6-difluorophenoxy]methyl]piperidin-1-yl]-5-ethylpyrimidine.

Molecular Properties

Compound Name2-[4-[[4-(6-chloro-2-methyl-3-pyridinyl)-2,6-difluorophenoxy]methyl]piperidin-1-yl]-5-ethylpyrimidine
PubChem CID44608205
Molecular FormulaC24H25ClF2N4O
Molecular Weight458.94 g/mol
Exact Mass458.17
IUPAC Name2-[4-[[4-(6-chloro-2-methyl-3-pyridinyl)-2,6-difluorophenoxy]methyl]piperidin-1-yl]-5-ethylpyrimidine
SMILESCCc1cnc(N2CCC(COc3c(F)cc(-c4ccc(Cl)nc4C)cc3F)CC2)nc1
InChIInChI=1S/C24H25ClF2N4O/c1-3-16-12-28-24(29-13-16)31-8-6-17(7-9-31)14-32-23-20(26)10-18(11-21(23)27)19-4-5-22(25)30-15(19)2/h4-5,10-13,17H,3,6-9,14H2,1-2H3
InChIKeySUJUORUXFSWUIZ-UHFFFAOYSA-N
XLogP5.64
TPSA51.14 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500458.94
LogP ≤ 55.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[[4-(6-chloro-2-methyl-3-pyridinyl)-2,6-difluorophenoxy]methyl]piperidin-1-yl]-5-ethylpyrimidine?
The IUPAC name of 2-[4-[[4-(6-chloro-2-methyl-3-pyridinyl)-2,6-difluorophenoxy]methyl]piperidin-1-yl]-5-ethylpyrimidine (CID 44608205) is 2-[4-[[4-(6-chloro-2-methyl-3-pyridinyl)-2,6-difluorophenoxy]methyl]piperidin-1-yl]-5-ethylpyrimidine.
What is the SMILES notation for 2-[4-[[4-(6-chloro-2-methyl-3-pyridinyl)-2,6-difluorophenoxy]methyl]piperidin-1-yl]-5-ethylpyrimidine?
The canonical SMILES for 2-[4-[[4-(6-chloro-2-methyl-3-pyridinyl)-2,6-difluorophenoxy]methyl]piperidin-1-yl]-5-ethylpyrimidine is CCc1cnc(N2CCC(COc3c(F)cc(-c4ccc(Cl)nc4C)cc3F)CC2)nc1.
What is the InChIKey of 2-[4-[[4-(6-chloro-2-methyl-3-pyridinyl)-2,6-difluorophenoxy]methyl]piperidin-1-yl]-5-ethylpyrimidine?
The InChIKey is SUJUORUXFSWUIZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H25ClF2N4O/c1-3-16-12-28-24(29-13-16)31-8-6-17(7-9-31)14-32-23-20(26)10-18(11-21(23)27)19-4-5-22(25)30-15(19)2/h4-5,10-13,17H,3,6-9,14H2,1-2H3.
What are the key properties of 2-[4-[[4-(6-chloro-2-methyl-3-pyridinyl)-2,6-difluorophenoxy]methyl]piperidin-1-yl]-5-ethylpyrimidine?
2-[4-[[4-(6-chloro-2-methyl-3-pyridinyl)-2,6-difluorophenoxy]methyl]piperidin-1-yl]-5-ethylpyrimidine has a molecular weight of 458.94 g/mol, XLogP of 5.64, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[[4-(6-chloro-2-methyl-3-pyridinyl)-2,6-difluorophenoxy]methyl]piperidin-1-yl]-5-ethylpyrimidine is sourced from PubChem (CID 44608205), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).