2-(3-methoxyphenyl)-1-[3-[5-methyl-2-(pyridin-2-ylmethylsulfanyl)pyrimidin-4-yl]piperidin-1-yl]ethanone

C25H28N4O2S — CID 45170036

IUPAC2-(3-methoxyphenyl)-1-[3-[5-methyl-2-(pyridin-2-ylmethylsulfanyl)pyrimidin-4-yl]piperidin-1-yl]ethanone
SMILESCOc1cccc(CC(=O)N2CCCC(c3nc(SCc4ccccn4)ncc3C)C2)c1
InChIInChI=1S/C25H28N4O2S/c1-18-15-27-25(32-17-21-9-3-4-11-26-21)28-24(18)20-8-6-12-29(16-20)23(30)14-19-7-5-10-22(13-19)31-2/h3-5,7,9-11,13,15,20H,6,8,12,14,16-17H2,1-2H3
InChIKeyDJYYLQTZTWCDNP-UHFFFAOYSA-N
MW448.59 g/mol
LogP4.43
Rot. Bonds7

About 2-(3-methoxyphenyl)-1-[3-[5-methyl-2-(pyridin-2-ylmethylsulfanyl)pyrimidin-4-yl]piperidin-1-yl]ethanone

2-(3-methoxyphenyl)-1-[3-[5-methyl-2-(pyridin-2-ylmethylsulfanyl)pyrimidin-4-yl]piperidin-1-yl]ethanone (PubChem CID 45170036) has the molecular formula C25H28N4O2S and a molecular weight of 448.59 g/mol. Its IUPAC name is 2-(3-methoxyphenyl)-1-[3-[5-methyl-2-(pyridin-2-ylmethylsulfanyl)pyrimidin-4-yl]piperidin-1-yl]ethanone.

Molecular Properties

Compound Name2-(3-methoxyphenyl)-1-[3-[5-methyl-2-(pyridin-2-ylmethylsulfanyl)pyrimidin-4-yl]piperidin-1-yl]ethanone
PubChem CID45170036
Molecular FormulaC25H28N4O2S
Molecular Weight448.59 g/mol
Exact Mass448.19
IUPAC Name2-(3-methoxyphenyl)-1-[3-[5-methyl-2-(pyridin-2-ylmethylsulfanyl)pyrimidin-4-yl]piperidin-1-yl]ethanone
SMILESCOc1cccc(CC(=O)N2CCCC(c3nc(SCc4ccccn4)ncc3C)C2)c1
InChIInChI=1S/C25H28N4O2S/c1-18-15-27-25(32-17-21-9-3-4-11-26-21)28-24(18)20-8-6-12-29(16-20)23(30)14-19-7-5-10-22(13-19)31-2/h3-5,7,9-11,13,15,20H,6,8,12,14,16-17H2,1-2H3
InChIKeyDJYYLQTZTWCDNP-UHFFFAOYSA-N
XLogP4.43
TPSA68.21 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.59
LogP ≤ 54.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

4-[1-[(2,4-dimethoxyphenyl)methyl]piperidin-3-yl]-5-methyl-2-(pyridin-2-ylmethylsulfanyl)pyrimidine
CID 45174456
(2S)-2-methoxy-1-[(3S)-3-[5-methyl-2-(pyridin-2-ylmethylsulfanyl)pyrimidin-4-yl]piperidin-1-yl]-2-phenylethanone
CID 42406488
[3-[5-methyl-2-(pyridin-2-ylmethylsulfanyl)pyrimidin-4-yl]piperidin-1-yl]-(4,5,6,7-tetrahydro-2-benzothiophen-1-yl)methanone
CID 45166426
(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-(2,3-difluorophenyl)-1-[3-[5-methyl-2-(pyridin-3-ylmethylsulfanyl)pyrimidin-4-yl]piperidin-1-yl]ethanone
CID 45217120
(E)-3-(3,4-dimethoxyphenyl)-1-[(3S)-3-[5-methyl-2-(pyridin-3-ylmethylsulfanyl)pyrimidin-4-yl]piperidin-1-yl]prop-2-en-1-one
CID 42166657
5-methyl-2-(pyridin-2-ylmethylsulfanyl)-4-[1-(thiophen-3-ylmethyl)piperidin-3-yl]pyrimidine
CID 45167404
2-(3-methoxyphenyl)-1-[(3R)-3-[3-(3-methoxyphenyl)-1,2,4-oxadiazol-5-yl]piperidin-1-yl]ethanone
CID 1454443
2-(3-methoxyphenyl)-1-[(3S)-3-[2-(methylamino)-4-pyridinyl]piperidin-1-yl]ethanone
CID 124991502
1-[(3R)-3-[5-methyl-2-(pyridin-3-ylmethylsulfanyl)pyrimidin-4-yl]piperidin-1-yl]-2-[(4-methyl-1,3-thiazol-2-yl)sulfanyl]ethanone
CID 42433050
1-[3-[5-methyl-2-(pyridin-3-ylmethylsulfanyl)pyrimidin-4-yl]piperidin-1-yl]-3-thiophen-2-ylpropan-1-one
CID 45238930
2-(3-methoxyphenyl)-1-[(3S)-3-[6-(methylamino)-2-pyridin-3-ylpyrimidin-4-yl]piperidin-1-yl]ethanone
CID 92610382

Frequently Asked Questions

What is the IUPAC name of 2-(3-methoxyphenyl)-1-[3-[5-methyl-2-(pyridin-2-ylmethylsulfanyl)pyrimidin-4-yl]piperidin-1-yl]ethanone?
The IUPAC name of 2-(3-methoxyphenyl)-1-[3-[5-methyl-2-(pyridin-2-ylmethylsulfanyl)pyrimidin-4-yl]piperidin-1-yl]ethanone (CID 45170036) is 2-(3-methoxyphenyl)-1-[3-[5-methyl-2-(pyridin-2-ylmethylsulfanyl)pyrimidin-4-yl]piperidin-1-yl]ethanone.
What is the SMILES notation for 2-(3-methoxyphenyl)-1-[3-[5-methyl-2-(pyridin-2-ylmethylsulfanyl)pyrimidin-4-yl]piperidin-1-yl]ethanone?
The canonical SMILES for 2-(3-methoxyphenyl)-1-[3-[5-methyl-2-(pyridin-2-ylmethylsulfanyl)pyrimidin-4-yl]piperidin-1-yl]ethanone is COc1cccc(CC(=O)N2CCCC(c3nc(SCc4ccccn4)ncc3C)C2)c1.
What is the InChIKey of 2-(3-methoxyphenyl)-1-[3-[5-methyl-2-(pyridin-2-ylmethylsulfanyl)pyrimidin-4-yl]piperidin-1-yl]ethanone?
The InChIKey is DJYYLQTZTWCDNP-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H28N4O2S/c1-18-15-27-25(32-17-21-9-3-4-11-26-21)28-24(18)20-8-6-12-29(16-20)23(30)14-19-7-5-10-22(13-19)31-2/h3-5,7,9-11,13,15,20H,6,8,12,14,16-17H2,1-2H3.
What are the key properties of 2-(3-methoxyphenyl)-1-[3-[5-methyl-2-(pyridin-2-ylmethylsulfanyl)pyrimidin-4-yl]piperidin-1-yl]ethanone?
2-(3-methoxyphenyl)-1-[3-[5-methyl-2-(pyridin-2-ylmethylsulfanyl)pyrimidin-4-yl]piperidin-1-yl]ethanone has a molecular weight of 448.59 g/mol, XLogP of 4.43, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-methoxyphenyl)-1-[3-[5-methyl-2-(pyridin-2-ylmethylsulfanyl)pyrimidin-4-yl]piperidin-1-yl]ethanone is sourced from PubChem (CID 45170036), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).