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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Related Compounds

3-Fluoropropyl 4-[4-(2-pyridinyl)-2-pyrimidinyl]phenyl ether
CID 4673337
6-chloro-5-[4-[4-(dimethylamino)butoxy]-2,6-difluorophenyl]-2-pyrazin-2-yl-N-(2,2,2-trifluoroethyl)pyrimidin-4-amine
CID 11203130
6-chloro-5-[4-[2-(dimethylamino)ethoxy]-2,6-difluorophenyl]-2-pyrazin-2-yl-N-(2,2,2-trifluoroethyl)pyrimidin-4-amine
CID 11213970
6-chloro-5-[4-[3-(dimethylamino)propoxy]-2,6-difluorophenyl]-2-pyrimidin-2-yl-N-(2,2,2-trifluoroethyl)pyrimidin-4-amine
CID 11272049
(S)-6-Chloro-5-(2,6-difluoro-4-(3-(methylamino)propoxy)phenyl)-2-(pyridin-2-yl)-N-(1,1,1-trifluoropropan-2-yl)pyrimidin-4-amine
CID 11397947
6-chloro-5-{2,6-difluoro-4-[3-(methylamino)propoxy]phenyl}-2-pyrazin-2-yl-N-[(1S)-2,2,2-trifluoro-1-methylethyl]pyrimidin-4-amine
CID 11443470
(16E)-11-chloro-14-methyl-20-oxa-5,7,14,27-tetrazatetracyclo[19.3.1.12,6.18,12]heptacosa-1(25),2(27),3,5,8(26),9,11,16,21,23-decaene
CID 16739511
6-chloro-5-[2,6-difluoro-4-[3-(methylamino)propoxy]phenyl]-2-pyridin-2-yl-N-[(2S)-1,1,1-trifluoropropan-2-yl]pyrimidin-4-amine;hydrochloride
CID 25211683
6-chloro-5-[2,6-difluoro-4-[3-(methylamino)propoxy]phenyl]-2-pyrazin-2-yl-N-[(2S)-1,1,1-trifluoropropan-2-yl]pyrimidin-4-amine;hydrochloride
CID 44569536
6-chloro-5-[4-[3-(dimethylamino)propoxy]-2,6-difluorophenyl]-2-pyrazin-2-yl-N-(2,2,2-trifluoroethyl)pyrimidin-4-amine
CID 44569569
6-chloro-5-[4-[3-(dimethylamino)propoxy]-2,6-difluorophenyl]-2-pyrazin-2-yl-N-(2,2,2-trifluoroethyl)pyrimidin-4-amine;hydrochloride
CID 44569570
6-chloro-5-[4-[3-(dimethylamino)propoxy]-2,6-difluorophenyl]-2-pyrazin-2-yl-N-[(2S)-1,1,1-trifluoropropan-2-yl]pyrimidin-4-amine
CID 74221116

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).