2-(4-chloro-2-methylphenoxy)-1-[3-[5-methyl-2-(oxolan-2-ylmethylsulfanyl)pyrimidin-4-yl]piperidin-1-yl]ethanone

C24H30ClN3O3S — CID 45205830

IUPAC2-(4-chloro-2-methylphenoxy)-1-[3-[5-methyl-2-(oxolan-2-ylmethylsulfanyl)pyrimidin-4-yl]piperidin-1-yl]ethanone
SMILESCc1cc(Cl)ccc1OCC(=O)N1CCCC(c2nc(SCC3CCCO3)ncc2C)C1
InChIInChI=1S/C24H30ClN3O3S/c1-16-11-19(25)7-8-21(16)31-14-22(29)28-9-3-5-18(13-28)23-17(2)12-26-24(27-23)32-15-20-6-4-10-30-20/h7-8,11-12,18,20H,3-6,9-10,13-15H2,1-2H3
InChIKeyMXJBALGAPDUYNR-UHFFFAOYSA-N
MW476.04 g/mol
LogP4.80
Rot. Bonds7

About 2-(4-chloro-2-methylphenoxy)-1-[3-[5-methyl-2-(oxolan-2-ylmethylsulfanyl)pyrimidin-4-yl]piperidin-1-yl]ethanone

2-(4-chloro-2-methylphenoxy)-1-[3-[5-methyl-2-(oxolan-2-ylmethylsulfanyl)pyrimidin-4-yl]piperidin-1-yl]ethanone (PubChem CID 45205830) has the molecular formula C24H30ClN3O3S and a molecular weight of 476.04 g/mol. Its IUPAC name is 2-(4-chloro-2-methylphenoxy)-1-[3-[5-methyl-2-(oxolan-2-ylmethylsulfanyl)pyrimidin-4-yl]piperidin-1-yl]ethanone.

Molecular Properties

Compound Name2-(4-chloro-2-methylphenoxy)-1-[3-[5-methyl-2-(oxolan-2-ylmethylsulfanyl)pyrimidin-4-yl]piperidin-1-yl]ethanone
PubChem CID45205830
Molecular FormulaC24H30ClN3O3S
Molecular Weight476.04 g/mol
Exact Mass475.17
IUPAC Name2-(4-chloro-2-methylphenoxy)-1-[3-[5-methyl-2-(oxolan-2-ylmethylsulfanyl)pyrimidin-4-yl]piperidin-1-yl]ethanone
SMILESCc1cc(Cl)ccc1OCC(=O)N1CCCC(c2nc(SCC3CCCO3)ncc2C)C1
InChIInChI=1S/C24H30ClN3O3S/c1-16-11-19(25)7-8-21(16)31-14-22(29)28-9-3-5-18(13-28)23-17(2)12-26-24(27-23)32-15-20-6-4-10-30-20/h7-8,11-12,18,20H,3-6,9-10,13-15H2,1-2H3
InChIKeyMXJBALGAPDUYNR-UHFFFAOYSA-N
XLogP4.80
TPSA64.55 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500476.04
LogP ≤ 54.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

1,3-benzodioxol-5-yl-[(3R)-3-[5-methyl-2-[[(2S)-oxolan-2-yl]methylsulfanyl]pyrimidin-4-yl]piperidin-1-yl]methanone
CID 42419080
1-[3-[5-methyl-2-(oxolan-2-ylmethylsulfanyl)pyrimidin-4-yl]piperidin-1-yl]-2-[(4-methyl-1,3-thiazol-2-yl)sulfanyl]ethanone
CID 45232458
2,3-dihydro-1,4-benzodioxin-6-yl-[3-[5-methyl-2-(oxolan-2-ylmethylsulfanyl)pyrimidin-4-yl]piperidin-1-yl]methanone
CID 45210236
4-[3-[5-methyl-2-(oxolan-2-ylmethylsulfanyl)pyrimidin-4-yl]piperidine-1-carbonyl]-2H-phthalazin-1-one
CID 45240724
2-(2-chlorophenoxy)-1-[3-[5-methyl-2-(2-morpholin-4-ylethylsulfanyl)pyrimidin-4-yl]piperidin-1-yl]ethanone
CID 45226159
2-(4-chloro-2-methylphenoxy)-1-[3-(5-phenyl-2-pyridin-4-ylpyrimidin-4-yl)piperidin-1-yl]ethanone
CID 45247230
2-[(2R)-4-[2-(4-chloro-2-methylphenoxy)acetyl]morpholin-2-yl]acetic acid
CID 125118700
1-[2-(4-chloro-2-methylphenoxy)acetyl]pyrrolidine-3-carboxylic acid
CID 63032157
2-(4-chloro-2-methylphenoxy)-1-[(3S,4R)-3,4-dihydroxypyrrolidin-1-yl]ethanone
CID 79403806
2-(4-chloro-2-methylphenoxy)-1-[(3S,5S)-3,5-dimethylpiperidin-1-yl]ethanone
CID 897056
2-(4-chloro-2-methylphenoxy)-1-[3-(pyridin-3-ylmethoxy)piperidin-1-yl]ethanone
CID 70786365
2-(4-chloro-2-methylphenoxy)-1-[(1S,9R)-8-oxa-2,3,4,12-tetrazatricyclo[7.4.0.02,6]trideca-3,5-dien-12-yl]ethanone
CID 118792514

Frequently Asked Questions

What is the IUPAC name of 2-(4-chloro-2-methylphenoxy)-1-[3-[5-methyl-2-(oxolan-2-ylmethylsulfanyl)pyrimidin-4-yl]piperidin-1-yl]ethanone?
The IUPAC name of 2-(4-chloro-2-methylphenoxy)-1-[3-[5-methyl-2-(oxolan-2-ylmethylsulfanyl)pyrimidin-4-yl]piperidin-1-yl]ethanone (CID 45205830) is 2-(4-chloro-2-methylphenoxy)-1-[3-[5-methyl-2-(oxolan-2-ylmethylsulfanyl)pyrimidin-4-yl]piperidin-1-yl]ethanone.
What is the SMILES notation for 2-(4-chloro-2-methylphenoxy)-1-[3-[5-methyl-2-(oxolan-2-ylmethylsulfanyl)pyrimidin-4-yl]piperidin-1-yl]ethanone?
The canonical SMILES for 2-(4-chloro-2-methylphenoxy)-1-[3-[5-methyl-2-(oxolan-2-ylmethylsulfanyl)pyrimidin-4-yl]piperidin-1-yl]ethanone is Cc1cc(Cl)ccc1OCC(=O)N1CCCC(c2nc(SCC3CCCO3)ncc2C)C1.
What is the InChIKey of 2-(4-chloro-2-methylphenoxy)-1-[3-[5-methyl-2-(oxolan-2-ylmethylsulfanyl)pyrimidin-4-yl]piperidin-1-yl]ethanone?
The InChIKey is MXJBALGAPDUYNR-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H30ClN3O3S/c1-16-11-19(25)7-8-21(16)31-14-22(29)28-9-3-5-18(13-28)23-17(2)12-26-24(27-23)32-15-20-6-4-10-30-20/h7-8,11-12,18,20H,3-6,9-10,13-15H2,1-2H3.
What are the key properties of 2-(4-chloro-2-methylphenoxy)-1-[3-[5-methyl-2-(oxolan-2-ylmethylsulfanyl)pyrimidin-4-yl]piperidin-1-yl]ethanone?
2-(4-chloro-2-methylphenoxy)-1-[3-[5-methyl-2-(oxolan-2-ylmethylsulfanyl)pyrimidin-4-yl]piperidin-1-yl]ethanone has a molecular weight of 476.04 g/mol, XLogP of 4.80, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-chloro-2-methylphenoxy)-1-[3-[5-methyl-2-(oxolan-2-ylmethylsulfanyl)pyrimidin-4-yl]piperidin-1-yl]ethanone is sourced from PubChem (CID 45205830), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).