2-[4-[2-chloro-4-[(1-methylsulfonylazetidin-3-yl)methyl]phenoxy]piperidin-1-yl]-5-ethylpyrimidine

C22H29ClN4O3S — CID 142716950

IUPAC2-[4-[2-chloro-4-[(1-methylsulfonylazetidin-3-yl)methyl]phenoxy]piperidin-1-yl]-5-ethylpyrimidine
SMILESCCc1cnc(N2CCC(Oc3ccc(CC4CN(S(C)(=O)=O)C4)cc3Cl)CC2)nc1
InChIInChI=1S/C22H29ClN4O3S/c1-3-16-12-24-22(25-13-16)26-8-6-19(7-9-26)30-21-5-4-17(11-20(21)23)10-18-14-27(15-18)31(2,28)29/h4-5,11-13,18-19H,3,6-10,14-15H2,1-2H3
InChIKeyPCWFKXIPOLZBJL-UHFFFAOYSA-N
MW465.02 g/mol
LogP3.17
Rot. Bonds7

About 2-[4-[2-chloro-4-[(1-methylsulfonylazetidin-3-yl)methyl]phenoxy]piperidin-1-yl]-5-ethylpyrimidine

2-[4-[2-chloro-4-[(1-methylsulfonylazetidin-3-yl)methyl]phenoxy]piperidin-1-yl]-5-ethylpyrimidine (PubChem CID 142716950) has the molecular formula C22H29ClN4O3S and a molecular weight of 465.02 g/mol. Its IUPAC name is 2-[4-[2-chloro-4-[(1-methylsulfonylazetidin-3-yl)methyl]phenoxy]piperidin-1-yl]-5-ethylpyrimidine.

Molecular Properties

Compound Name2-[4-[2-chloro-4-[(1-methylsulfonylazetidin-3-yl)methyl]phenoxy]piperidin-1-yl]-5-ethylpyrimidine
PubChem CID142716950
Molecular FormulaC22H29ClN4O3S
Molecular Weight465.02 g/mol
Exact Mass464.16
IUPAC Name2-[4-[2-chloro-4-[(1-methylsulfonylazetidin-3-yl)methyl]phenoxy]piperidin-1-yl]-5-ethylpyrimidine
SMILESCCc1cnc(N2CCC(Oc3ccc(CC4CN(S(C)(=O)=O)C4)cc3Cl)CC2)nc1
InChIInChI=1S/C22H29ClN4O3S/c1-3-16-12-24-22(25-13-16)26-8-6-19(7-9-26)30-21-5-4-17(11-20(21)23)10-18-14-27(15-18)31(2,28)29/h4-5,11-13,18-19H,3,6-10,14-15H2,1-2H3
InChIKeyPCWFKXIPOLZBJL-UHFFFAOYSA-N
XLogP3.17
TPSA75.63 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500465.02
LogP ≤ 53.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 2-[4-[2-chloro-4-[(1-methylsulfonylazetidin-3-yl)methyl]phenoxy]piperidin-1-yl]-5-ethylpyrimidine with MolForge

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Related Compounds

N-[1-[[3-chloro-4-[1-(5-ethylpyrimidin-2-yl)piperidin-4-yl]oxyphenyl]methyl]azetidin-3-yl]ethanesulfonamide
CID 91497236
4-[2-[1-(5-ethylpyrimidin-2-yl)piperidin-4-yl]oxy-5-[(4-methylsulfonylpiperazin-1-yl)methyl]phenyl]morpholin-4-ium
CID 173073824
2-chloro-4-(cyclohexylmethyl)phenol;bis(2-[4-[2-chloro-4-(cyclohexylmethyl)phenoxy]piperidin-1-yl]-5-ethylpyrimidine);4-(cyclohexylmethyl)phenol;5-ethyl-2-(4-methylpiperidin-1-yl)pyrimidine;4-(piperidin-4-ylmethyl)phenol;hydrochloride
CID 162190755
5-ethyl-2-[4-[2-(3-methoxypropyl)-4-[(4-methylsulfonylpiperazin-1-yl)methyl]phenoxy]piperidin-1-yl]pyrimidine
CID 58483518
2-[1-(5-chloropyrimidin-2-yl)piperidin-4-yl]oxy-5-ethylpyrimidine
CID 138988924
5-[[4-[1-(5-ethylpyrimidin-2-yl)piperidin-4-yl]oxyphenyl]methyl]-1,3,2-dioxathiane 2,2-dioxide
CID 87429369
5-ethyl-2-[4-[2-[(E)-3-methoxyprop-1-enyl]-4-[(4-methylsulfonylpiperazin-1-yl)methyl]phenoxy]piperidin-1-yl]pyrimidine;5-ethyl-2-[4-[2-(3-methoxypropyl)-4-[(4-methylsulfonylpiperazin-1-yl)methyl]phenoxy]piperidin-1-yl]pyrimidine;methane
CID 162172647
2-[4-(1,2-dihydropyridin-4-yloxy)piperidin-1-yl]-5-ethylpyrimidine
CID 142711209
5-ethyl-2-[4-[4-(2-fluoro-4-methylsulfonylphenyl)phenoxy]piperidin-1-yl]pyrimidine
CID 46200061
2-[1-(5-ethylpyrimidin-2-yl)piperidin-4-yl]oxy-6-(4-methylsulfonylphenyl)-1,3-benzothiazole
CID 54596967
[3-chloro-4-(1-methylsulfonylpiperidin-4-yl)oxyphenyl]-[3-(methoxymethyl)pyrrolidin-1-yl]methanone
CID 45231622
5-ethyl-2-[4-[4-[(4-methylsulfinylpiperazin-1-yl)methyl]phenoxy]piperidin-1-yl]pyrimidine
CID 66874331

Frequently Asked Questions

What is the IUPAC name of 2-[4-[2-chloro-4-[(1-methylsulfonylazetidin-3-yl)methyl]phenoxy]piperidin-1-yl]-5-ethylpyrimidine?
The IUPAC name of 2-[4-[2-chloro-4-[(1-methylsulfonylazetidin-3-yl)methyl]phenoxy]piperidin-1-yl]-5-ethylpyrimidine (CID 142716950) is 2-[4-[2-chloro-4-[(1-methylsulfonylazetidin-3-yl)methyl]phenoxy]piperidin-1-yl]-5-ethylpyrimidine.
What is the SMILES notation for 2-[4-[2-chloro-4-[(1-methylsulfonylazetidin-3-yl)methyl]phenoxy]piperidin-1-yl]-5-ethylpyrimidine?
The canonical SMILES for 2-[4-[2-chloro-4-[(1-methylsulfonylazetidin-3-yl)methyl]phenoxy]piperidin-1-yl]-5-ethylpyrimidine is CCc1cnc(N2CCC(Oc3ccc(CC4CN(S(C)(=O)=O)C4)cc3Cl)CC2)nc1.
What is the InChIKey of 2-[4-[2-chloro-4-[(1-methylsulfonylazetidin-3-yl)methyl]phenoxy]piperidin-1-yl]-5-ethylpyrimidine?
The InChIKey is PCWFKXIPOLZBJL-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H29ClN4O3S/c1-3-16-12-24-22(25-13-16)26-8-6-19(7-9-26)30-21-5-4-17(11-20(21)23)10-18-14-27(15-18)31(2,28)29/h4-5,11-13,18-19H,3,6-10,14-15H2,1-2H3.
What are the key properties of 2-[4-[2-chloro-4-[(1-methylsulfonylazetidin-3-yl)methyl]phenoxy]piperidin-1-yl]-5-ethylpyrimidine?
2-[4-[2-chloro-4-[(1-methylsulfonylazetidin-3-yl)methyl]phenoxy]piperidin-1-yl]-5-ethylpyrimidine has a molecular weight of 465.02 g/mol, XLogP of 3.17, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[2-chloro-4-[(1-methylsulfonylazetidin-3-yl)methyl]phenoxy]piperidin-1-yl]-5-ethylpyrimidine is sourced from PubChem (CID 142716950), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).