2-[4-chloro-6-(4-ethylpiperazin-1-yl)pyrimidin-2-yl]sulfanyl-N-(pyridin-2-ylmethyl)acetamide

C18H23ClN6OS — CID 3960786

IUPAC2-[4-chloro-6-(4-ethylpiperazin-1-yl)pyrimidin-2-yl]sulfanyl-N-(pyridin-2-ylmethyl)acetamide
SMILESCCN1CCN(c2cc(Cl)nc(SCC(=O)NCc3ccccn3)n2)CC1
InChIInChI=1S/C18H23ClN6OS/c1-2-24-7-9-25(10-8-24)16-11-15(19)22-18(23-16)27-13-17(26)21-12-14-5-3-4-6-20-14/h3-6,11H,2,7-10,12-13H2,1H3,(H,21,26)
InChIKeyBAUDWFBJTBEKGS-UHFFFAOYSA-N
MW406.94 g/mol
LogP2.08
Rot. Bonds7

About 2-[4-chloro-6-(4-ethylpiperazin-1-yl)pyrimidin-2-yl]sulfanyl-N-(pyridin-2-ylmethyl)acetamide

2-[4-chloro-6-(4-ethylpiperazin-1-yl)pyrimidin-2-yl]sulfanyl-N-(pyridin-2-ylmethyl)acetamide (PubChem CID 3960786) has the molecular formula C18H23ClN6OS and a molecular weight of 406.94 g/mol. Its IUPAC name is 2-[4-chloro-6-(4-ethylpiperazin-1-yl)pyrimidin-2-yl]sulfanyl-N-(pyridin-2-ylmethyl)acetamide.

Molecular Properties

Compound Name2-[4-chloro-6-(4-ethylpiperazin-1-yl)pyrimidin-2-yl]sulfanyl-N-(pyridin-2-ylmethyl)acetamide
PubChem CID3960786
Molecular FormulaC18H23ClN6OS
Molecular Weight406.94 g/mol
Exact Mass406.13
IUPAC Name2-[4-chloro-6-(4-ethylpiperazin-1-yl)pyrimidin-2-yl]sulfanyl-N-(pyridin-2-ylmethyl)acetamide
SMILESCCN1CCN(c2cc(Cl)nc(SCC(=O)NCc3ccccn3)n2)CC1
InChIInChI=1S/C18H23ClN6OS/c1-2-24-7-9-25(10-8-24)16-11-15(19)22-18(23-16)27-13-17(26)21-12-14-5-3-4-6-20-14/h3-6,11H,2,7-10,12-13H2,1H3,(H,21,26)
InChIKeyBAUDWFBJTBEKGS-UHFFFAOYSA-N
XLogP2.08
TPSA74.25 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.94
LogP ≤ 52.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

2-(4-chloro-6-morpholin-4-ylpyrimidin-2-yl)sulfanyl-N-(pyridin-2-ylmethyl)acetamide
CID 42753911
2-[4-chloro-6-[4-(4-methoxyphenyl)piperazin-1-yl]pyrimidin-2-yl]sulfanyl-N-(pyridin-2-ylmethyl)acetamide
CID 42764661
2-[4-chloro-6-(4-ethylpiperazin-1-yl)pyrimidin-2-yl]sulfanyl-N-(pyridin-4-ylmethyl)acetamide
CID 4612559
2-[4-chloro-6-[4-(2-fluorobenzoyl)-3-methylpiperazin-1-yl]pyrimidin-2-yl]sulfanyl-N-(pyridin-2-ylmethyl)acetamide
CID 3345604
3-[[4-(4-benzylpiperazin-1-yl)-6-chloropyrimidin-2-yl]sulfanylmethyl]-N-(pyridin-2-ylmethyl)benzamide
CID 42765075
2-[4-chloro-6-(4-ethylpiperazin-1-yl)pyrimidin-2-yl]sulfanyl-N-(1,2-diphenylethyl)acetamide
CID 3463956
3-[[4-(4-ethylpiperazin-1-yl)-6-methylpyrimidin-2-yl]sulfanylmethyl]-N-(pyridin-2-ylmethyl)benzamide
CID 46146385
2-[4-chloro-6-(3-methyl-4-pentanoylpiperazin-1-yl)pyrimidin-2-yl]sulfanyl-N-(2-pyridin-2-ylethyl)acetamide
CID 5136054
N-benzyl-4-[[4-chloro-6-(4-ethylpiperazin-1-yl)pyrimidin-2-yl]sulfanylmethyl]benzamide
CID 42754398
2-[4-chloro-6-[3-methyl-4-(3-methylbutanoyl)piperazin-1-yl]pyrimidin-2-yl]sulfanyl-N-(2-pyridin-2-ylethyl)acetamide
CID 3889884
2-[4-chloro-6-[4-(3,3-dimethylbutanoyl)-3-methylpiperazin-1-yl]pyrimidin-2-yl]sulfanyl-N-(2-pyridin-2-ylethyl)acetamide
CID 4015112
2-(4-chloro-6-piperidin-1-ylpyrimidin-2-yl)sulfanyl-N-(pyridin-4-ylmethyl)acetamide
CID 42753842

Frequently Asked Questions

What is the IUPAC name of 2-[4-chloro-6-(4-ethylpiperazin-1-yl)pyrimidin-2-yl]sulfanyl-N-(pyridin-2-ylmethyl)acetamide?
The IUPAC name of 2-[4-chloro-6-(4-ethylpiperazin-1-yl)pyrimidin-2-yl]sulfanyl-N-(pyridin-2-ylmethyl)acetamide (CID 3960786) is 2-[4-chloro-6-(4-ethylpiperazin-1-yl)pyrimidin-2-yl]sulfanyl-N-(pyridin-2-ylmethyl)acetamide.
What is the SMILES notation for 2-[4-chloro-6-(4-ethylpiperazin-1-yl)pyrimidin-2-yl]sulfanyl-N-(pyridin-2-ylmethyl)acetamide?
The canonical SMILES for 2-[4-chloro-6-(4-ethylpiperazin-1-yl)pyrimidin-2-yl]sulfanyl-N-(pyridin-2-ylmethyl)acetamide is CCN1CCN(c2cc(Cl)nc(SCC(=O)NCc3ccccn3)n2)CC1.
What is the InChIKey of 2-[4-chloro-6-(4-ethylpiperazin-1-yl)pyrimidin-2-yl]sulfanyl-N-(pyridin-2-ylmethyl)acetamide?
The InChIKey is BAUDWFBJTBEKGS-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H23ClN6OS/c1-2-24-7-9-25(10-8-24)16-11-15(19)22-18(23-16)27-13-17(26)21-12-14-5-3-4-6-20-14/h3-6,11H,2,7-10,12-13H2,1H3,(H,21,26).
What are the key properties of 2-[4-chloro-6-(4-ethylpiperazin-1-yl)pyrimidin-2-yl]sulfanyl-N-(pyridin-2-ylmethyl)acetamide?
2-[4-chloro-6-(4-ethylpiperazin-1-yl)pyrimidin-2-yl]sulfanyl-N-(pyridin-2-ylmethyl)acetamide has a molecular weight of 406.94 g/mol, XLogP of 2.08, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-chloro-6-(4-ethylpiperazin-1-yl)pyrimidin-2-yl]sulfanyl-N-(pyridin-2-ylmethyl)acetamide is sourced from PubChem (CID 3960786), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).