5-methyl-2-(pyridin-2-ylmethylsulfanyl)-4-[1-(thiophen-3-ylmethyl)piperidin-3-yl]pyrimidine

C21H24N4S2 — CID 45167404

IUPAC5-methyl-2-(pyridin-2-ylmethylsulfanyl)-4-[1-(thiophen-3-ylmethyl)piperidin-3-yl]pyrimidine
SMILESCc1cnc(SCc2ccccn2)nc1C1CCCN(Cc2ccsc2)C1
InChIInChI=1S/C21H24N4S2/c1-16-11-23-21(27-15-19-6-2-3-8-22-19)24-20(16)18-5-4-9-25(13-18)12-17-7-10-26-14-17/h2-3,6-8,10-11,14,18H,4-5,9,12-13,15H2,1H3
InChIKeyHAOJIJUVTGVMLH-UHFFFAOYSA-N
MW396.59 g/mol
LogP4.91
Rot. Bonds6

About 5-methyl-2-(pyridin-2-ylmethylsulfanyl)-4-[1-(thiophen-3-ylmethyl)piperidin-3-yl]pyrimidine

5-methyl-2-(pyridin-2-ylmethylsulfanyl)-4-[1-(thiophen-3-ylmethyl)piperidin-3-yl]pyrimidine (PubChem CID 45167404) has the molecular formula C21H24N4S2 and a molecular weight of 396.59 g/mol. Its IUPAC name is 5-methyl-2-(pyridin-2-ylmethylsulfanyl)-4-[1-(thiophen-3-ylmethyl)piperidin-3-yl]pyrimidine.

Molecular Properties

Compound Name5-methyl-2-(pyridin-2-ylmethylsulfanyl)-4-[1-(thiophen-3-ylmethyl)piperidin-3-yl]pyrimidine
PubChem CID45167404
Molecular FormulaC21H24N4S2
Molecular Weight396.59 g/mol
Exact Mass396.14
IUPAC Name5-methyl-2-(pyridin-2-ylmethylsulfanyl)-4-[1-(thiophen-3-ylmethyl)piperidin-3-yl]pyrimidine
SMILESCc1cnc(SCc2ccccn2)nc1C1CCCN(Cc2ccsc2)C1
InChIInChI=1S/C21H24N4S2/c1-16-11-23-21(27-15-19-6-2-3-8-22-19)24-20(16)18-5-4-9-25(13-18)12-17-7-10-26-14-17/h2-3,6-8,10-11,14,18H,4-5,9,12-13,15H2,1H3
InChIKeyHAOJIJUVTGVMLH-UHFFFAOYSA-N
XLogP4.91
TPSA41.91 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.59
LogP ≤ 54.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 5-methyl-2-(pyridin-2-ylmethylsulfanyl)-4-[1-(thiophen-3-ylmethyl)piperidin-3-yl]pyrimidine?
The IUPAC name of 5-methyl-2-(pyridin-2-ylmethylsulfanyl)-4-[1-(thiophen-3-ylmethyl)piperidin-3-yl]pyrimidine (CID 45167404) is 5-methyl-2-(pyridin-2-ylmethylsulfanyl)-4-[1-(thiophen-3-ylmethyl)piperidin-3-yl]pyrimidine.
What is the SMILES notation for 5-methyl-2-(pyridin-2-ylmethylsulfanyl)-4-[1-(thiophen-3-ylmethyl)piperidin-3-yl]pyrimidine?
The canonical SMILES for 5-methyl-2-(pyridin-2-ylmethylsulfanyl)-4-[1-(thiophen-3-ylmethyl)piperidin-3-yl]pyrimidine is Cc1cnc(SCc2ccccn2)nc1C1CCCN(Cc2ccsc2)C1.
What is the InChIKey of 5-methyl-2-(pyridin-2-ylmethylsulfanyl)-4-[1-(thiophen-3-ylmethyl)piperidin-3-yl]pyrimidine?
The InChIKey is HAOJIJUVTGVMLH-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24N4S2/c1-16-11-23-21(27-15-19-6-2-3-8-22-19)24-20(16)18-5-4-9-25(13-18)12-17-7-10-26-14-17/h2-3,6-8,10-11,14,18H,4-5,9,12-13,15H2,1H3.
What are the key properties of 5-methyl-2-(pyridin-2-ylmethylsulfanyl)-4-[1-(thiophen-3-ylmethyl)piperidin-3-yl]pyrimidine?
5-methyl-2-(pyridin-2-ylmethylsulfanyl)-4-[1-(thiophen-3-ylmethyl)piperidin-3-yl]pyrimidine has a molecular weight of 396.59 g/mol, XLogP of 4.91, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methyl-2-(pyridin-2-ylmethylsulfanyl)-4-[1-(thiophen-3-ylmethyl)piperidin-3-yl]pyrimidine is sourced from PubChem (CID 45167404), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).