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

C26H30ClN5OS — CID 3463956

IUPAC2-[4-chloro-6-(4-ethylpiperazin-1-yl)pyrimidin-2-yl]sulfanyl-N-(1,2-diphenylethyl)acetamide
SMILESCCN1CCN(c2cc(Cl)nc(SCC(=O)NC(Cc3ccccc3)c3ccccc3)n2)CC1
InChIInChI=1S/C26H30ClN5OS/c1-2-31-13-15-32(16-14-31)24-18-23(27)29-26(30-24)34-19-25(33)28-22(21-11-7-4-8-12-21)17-20-9-5-3-6-10-20/h3-12,18,22H,2,13-17,19H2,1H3,(H,28,33)
InChIKeyWXUZHSRKHYXDRX-UHFFFAOYSA-N
MW496.08 g/mol
LogP4.46
Rot. Bonds9

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

2-[4-chloro-6-(4-ethylpiperazin-1-yl)pyrimidin-2-yl]sulfanyl-N-(1,2-diphenylethyl)acetamide (PubChem CID 3463956) has the molecular formula C26H30ClN5OS and a molecular weight of 496.08 g/mol. Its IUPAC name is 2-[4-chloro-6-(4-ethylpiperazin-1-yl)pyrimidin-2-yl]sulfanyl-N-(1,2-diphenylethyl)acetamide.

Molecular Properties

Compound Name2-[4-chloro-6-(4-ethylpiperazin-1-yl)pyrimidin-2-yl]sulfanyl-N-(1,2-diphenylethyl)acetamide
PubChem CID3463956
Molecular FormulaC26H30ClN5OS
Molecular Weight496.08 g/mol
Exact Mass495.19
IUPAC Name2-[4-chloro-6-(4-ethylpiperazin-1-yl)pyrimidin-2-yl]sulfanyl-N-(1,2-diphenylethyl)acetamide
SMILESCCN1CCN(c2cc(Cl)nc(SCC(=O)NC(Cc3ccccc3)c3ccccc3)n2)CC1
InChIInChI=1S/C26H30ClN5OS/c1-2-31-13-15-32(16-14-31)24-18-23(27)29-26(30-24)34-19-25(33)28-22(21-11-7-4-8-12-21)17-20-9-5-3-6-10-20/h3-12,18,22H,2,13-17,19H2,1H3,(H,28,33)
InChIKeyWXUZHSRKHYXDRX-UHFFFAOYSA-N
XLogP4.46
TPSA61.36 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500496.08
LogP ≤ 54.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 2-[4-chloro-6-(4-ethylpiperazin-1-yl)pyrimidin-2-yl]sulfanyl-N-(1,2-diphenylethyl)acetamide with MolForge

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Related Compounds

2-[4-chloro-6-[(3S)-3-methyl-4-octanoylpiperazin-1-yl]pyrimidin-2-yl]sulfanyl-N-[(1S)-1,2-diphenylethyl]acetamide
CID 98395982
4-[6-chloro-2-[2-(1,2-diphenylethylamino)-2-oxoethyl]sulfanylpyrimidin-4-yl]-2-methyl-N-(3-methylphenyl)piperazine-1-carboxamide
CID 42761652
2-[4-chloro-6-(4-ethylpiperazin-1-yl)pyrimidin-2-yl]sulfanyl-N-(pyridin-4-ylmethyl)acetamide
CID 4612559
2-[4-chloro-6-(4-ethylpiperazin-1-yl)pyrimidin-2-yl]sulfanyl-N-(pyridin-2-ylmethyl)acetamide
CID 3960786
2-[4-chloro-6-[4-(cyclopropanecarbonyl)piperazin-1-yl]pyrimidin-2-yl]sulfanyl-N-(1-phenylethyl)acetamide
CID 3931247
N-benzyl-4-[[4-chloro-6-(4-ethylpiperazin-1-yl)pyrimidin-2-yl]sulfanylmethyl]benzamide
CID 42754398
4-[[4-chloro-6-(4-ethylpiperazin-1-yl)pyrimidin-2-yl]sulfanylmethyl]benzoic acid
CID 42753822
2-[4-chloro-6-[4-(cyclopentanecarbonyl)piperazin-1-yl]pyrimidin-2-yl]sulfanyl-N-(1-phenylethyl)acetamide
CID 3906640
N-benzhydryl-2-[4-chloro-6-[4-(2-fluorophenyl)piperazin-1-yl]pyrimidin-2-yl]sulfanylacetamide
CID 42763965
2-[4-chloro-6-[4-(2-fluorophenyl)piperazin-1-yl]pyrimidin-2-yl]sulfanyl-N-(4-phenylbutan-2-yl)acetamide
CID 4005524
3-[[4-chloro-6-[4-(2-fluorophenyl)piperazin-1-yl]pyrimidin-2-yl]sulfanylmethyl]-N-(1,2-diphenylethyl)benzamide
CID 42765056
2-[4-(4-acetyl-3-methylpiperazin-1-yl)-6-chloropyrimidin-2-yl]sulfanyl-N-(4-phenylbutan-2-yl)acetamide
CID 4018376

Frequently Asked Questions

What is the IUPAC name of 2-[4-chloro-6-(4-ethylpiperazin-1-yl)pyrimidin-2-yl]sulfanyl-N-(1,2-diphenylethyl)acetamide?
The IUPAC name of 2-[4-chloro-6-(4-ethylpiperazin-1-yl)pyrimidin-2-yl]sulfanyl-N-(1,2-diphenylethyl)acetamide (CID 3463956) is 2-[4-chloro-6-(4-ethylpiperazin-1-yl)pyrimidin-2-yl]sulfanyl-N-(1,2-diphenylethyl)acetamide.
What is the SMILES notation for 2-[4-chloro-6-(4-ethylpiperazin-1-yl)pyrimidin-2-yl]sulfanyl-N-(1,2-diphenylethyl)acetamide?
The canonical SMILES for 2-[4-chloro-6-(4-ethylpiperazin-1-yl)pyrimidin-2-yl]sulfanyl-N-(1,2-diphenylethyl)acetamide is CCN1CCN(c2cc(Cl)nc(SCC(=O)NC(Cc3ccccc3)c3ccccc3)n2)CC1.
What is the InChIKey of 2-[4-chloro-6-(4-ethylpiperazin-1-yl)pyrimidin-2-yl]sulfanyl-N-(1,2-diphenylethyl)acetamide?
The InChIKey is WXUZHSRKHYXDRX-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H30ClN5OS/c1-2-31-13-15-32(16-14-31)24-18-23(27)29-26(30-24)34-19-25(33)28-22(21-11-7-4-8-12-21)17-20-9-5-3-6-10-20/h3-12,18,22H,2,13-17,19H2,1H3,(H,28,33).
What are the key properties of 2-[4-chloro-6-(4-ethylpiperazin-1-yl)pyrimidin-2-yl]sulfanyl-N-(1,2-diphenylethyl)acetamide?
2-[4-chloro-6-(4-ethylpiperazin-1-yl)pyrimidin-2-yl]sulfanyl-N-(1,2-diphenylethyl)acetamide has a molecular weight of 496.08 g/mol, XLogP of 4.46, 9 rotatable bonds, 1 hydrogen bond donors, and 6 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-(1,2-diphenylethyl)acetamide is sourced from PubChem (CID 3463956), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).