2-(2-chlorophenoxy)-1-[3-[5-methyl-2-(2-morpholin-4-ylethylsulfanyl)pyrimidin-4-yl]piperidin-1-yl]ethanone

C24H31ClN4O3S — CID 45226159

IUPAC2-(2-chlorophenoxy)-1-[3-[5-methyl-2-(2-morpholin-4-ylethylsulfanyl)pyrimidin-4-yl]piperidin-1-yl]ethanone
SMILESCc1cnc(SCCN2CCOCC2)nc1C1CCCN(C(=O)COc2ccccc2Cl)C1
InChIInChI=1S/C24H31ClN4O3S/c1-18-15-26-24(33-14-11-28-9-12-31-13-10-28)27-23(18)19-5-4-8-29(16-19)22(30)17-32-21-7-3-2-6-20(21)25/h2-3,6-7,15,19H,4-5,8-14,16-17H2,1H3
InChIKeyKPJKSDPKUDXSSS-UHFFFAOYSA-N
MW491.06 g/mol
LogP3.65
Rot. Bonds8

About 2-(2-chlorophenoxy)-1-[3-[5-methyl-2-(2-morpholin-4-ylethylsulfanyl)pyrimidin-4-yl]piperidin-1-yl]ethanone

2-(2-chlorophenoxy)-1-[3-[5-methyl-2-(2-morpholin-4-ylethylsulfanyl)pyrimidin-4-yl]piperidin-1-yl]ethanone (PubChem CID 45226159) has the molecular formula C24H31ClN4O3S and a molecular weight of 491.06 g/mol. Its IUPAC name is 2-(2-chlorophenoxy)-1-[3-[5-methyl-2-(2-morpholin-4-ylethylsulfanyl)pyrimidin-4-yl]piperidin-1-yl]ethanone.

Molecular Properties

Compound Name2-(2-chlorophenoxy)-1-[3-[5-methyl-2-(2-morpholin-4-ylethylsulfanyl)pyrimidin-4-yl]piperidin-1-yl]ethanone
PubChem CID45226159
Molecular FormulaC24H31ClN4O3S
Molecular Weight491.06 g/mol
Exact Mass490.18
IUPAC Name2-(2-chlorophenoxy)-1-[3-[5-methyl-2-(2-morpholin-4-ylethylsulfanyl)pyrimidin-4-yl]piperidin-1-yl]ethanone
SMILESCc1cnc(SCCN2CCOCC2)nc1C1CCCN(C(=O)COc2ccccc2Cl)C1
InChIInChI=1S/C24H31ClN4O3S/c1-18-15-26-24(33-14-11-28-9-12-31-13-10-28)27-23(18)19-5-4-8-29(16-19)22(30)17-32-21-7-3-2-6-20(21)25/h2-3,6-7,15,19H,4-5,8-14,16-17H2,1H3
InChIKeyKPJKSDPKUDXSSS-UHFFFAOYSA-N
XLogP3.65
TPSA67.79 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500491.06
LogP ≤ 53.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

3-(4-fluorophenyl)-1-[3-[5-methyl-2-(2-morpholin-4-ylethylsulfanyl)pyrimidin-4-yl]piperidin-1-yl]prop-2-en-1-one
CID 74583256
2-(4-chloro-2-methylphenoxy)-1-[3-[5-methyl-2-(oxolan-2-ylmethylsulfanyl)pyrimidin-4-yl]piperidin-1-yl]ethanone
CID 45205830
4-[2-[5-methyl-4-[1-(thiophen-3-ylmethyl)piperidin-3-yl]pyrimidin-2-yl]sulfanylethyl]morpholine
CID 126465783
(2R)-1-[(3R)-3-[5-methyl-2-(pyridin-2-ylmethylsulfanyl)pyrimidin-4-yl]piperidin-1-yl]-2-morpholin-4-ylpropan-1-one
CID 26356129
2-(2-chlorophenoxy)-1-morpholin-4-ylethanone
CID 905479
2-(2-chlorophenoxy)-1-(3-hydroxypiperidin-1-yl)ethanone
CID 43390712
1-[3-(1H-benzimidazol-2-yl)piperidin-1-yl]-2-(2-chlorophenoxy)ethanone
CID 46509164
2-(2-chlorophenoxy)-1-[2-(4-methyl-1,2,4-triazol-3-yl)morpholin-4-yl]ethanone
CID 128974587
(2S)-2-methoxy-1-[(3S)-3-[5-methyl-2-(pyridin-2-ylmethylsulfanyl)pyrimidin-4-yl]piperidin-1-yl]-2-phenylethanone
CID 42406488
2-(2-chlorophenoxy)-1-[(2R,6S)-2,6-dimethylmorpholin-4-yl]ethanone
CID 973581
2-(3-methoxyphenyl)-1-[3-[5-methyl-2-(pyridin-2-ylmethylsulfanyl)pyrimidin-4-yl]piperidin-1-yl]ethanone
CID 45170036
2-chloro-1-[3-[3-(2-chlorophenoxy)pyrazin-2-yl]piperidin-1-yl]ethanone
CID 175658243

Frequently Asked Questions

What is the IUPAC name of 2-(2-chlorophenoxy)-1-[3-[5-methyl-2-(2-morpholin-4-ylethylsulfanyl)pyrimidin-4-yl]piperidin-1-yl]ethanone?
The IUPAC name of 2-(2-chlorophenoxy)-1-[3-[5-methyl-2-(2-morpholin-4-ylethylsulfanyl)pyrimidin-4-yl]piperidin-1-yl]ethanone (CID 45226159) is 2-(2-chlorophenoxy)-1-[3-[5-methyl-2-(2-morpholin-4-ylethylsulfanyl)pyrimidin-4-yl]piperidin-1-yl]ethanone.
What is the SMILES notation for 2-(2-chlorophenoxy)-1-[3-[5-methyl-2-(2-morpholin-4-ylethylsulfanyl)pyrimidin-4-yl]piperidin-1-yl]ethanone?
The canonical SMILES for 2-(2-chlorophenoxy)-1-[3-[5-methyl-2-(2-morpholin-4-ylethylsulfanyl)pyrimidin-4-yl]piperidin-1-yl]ethanone is Cc1cnc(SCCN2CCOCC2)nc1C1CCCN(C(=O)COc2ccccc2Cl)C1.
What is the InChIKey of 2-(2-chlorophenoxy)-1-[3-[5-methyl-2-(2-morpholin-4-ylethylsulfanyl)pyrimidin-4-yl]piperidin-1-yl]ethanone?
The InChIKey is KPJKSDPKUDXSSS-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H31ClN4O3S/c1-18-15-26-24(33-14-11-28-9-12-31-13-10-28)27-23(18)19-5-4-8-29(16-19)22(30)17-32-21-7-3-2-6-20(21)25/h2-3,6-7,15,19H,4-5,8-14,16-17H2,1H3.
What are the key properties of 2-(2-chlorophenoxy)-1-[3-[5-methyl-2-(2-morpholin-4-ylethylsulfanyl)pyrimidin-4-yl]piperidin-1-yl]ethanone?
2-(2-chlorophenoxy)-1-[3-[5-methyl-2-(2-morpholin-4-ylethylsulfanyl)pyrimidin-4-yl]piperidin-1-yl]ethanone has a molecular weight of 491.06 g/mol, XLogP of 3.65, 8 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-chlorophenoxy)-1-[3-[5-methyl-2-(2-morpholin-4-ylethylsulfanyl)pyrimidin-4-yl]piperidin-1-yl]ethanone is sourced from PubChem (CID 45226159), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).