2-[4-amino-5-(4-chlorophenyl)-6-ethylpyrimidin-2-yl]sulfanyl-N-[2-(cyanomethylsulfanyl)phenyl]acetamide

C22H20ClN5OS2 — CID 24670096

IUPAC2-[4-amino-5-(4-chlorophenyl)-6-ethylpyrimidin-2-yl]sulfanyl-N-[2-(cyanomethylsulfanyl)phenyl]acetamide
SMILESCCc1nc(SCC(=O)Nc2ccccc2SCC#N)nc(N)c1-c1ccc(Cl)cc1
InChIInChI=1S/C22H20ClN5OS2/c1-2-16-20(14-7-9-15(23)10-8-14)21(25)28-22(27-16)31-13-19(29)26-17-5-3-4-6-18(17)30-12-11-24/h3-10H,2,12-13H2,1H3,(H,26,29)(H2,25,27,28)
InChIKeyIDYINQZVHGSAHC-UHFFFAOYSA-N
MW470.02 g/mol
LogP5.29
Rot. Bonds8

About 2-[4-amino-5-(4-chlorophenyl)-6-ethylpyrimidin-2-yl]sulfanyl-N-[2-(cyanomethylsulfanyl)phenyl]acetamide

2-[4-amino-5-(4-chlorophenyl)-6-ethylpyrimidin-2-yl]sulfanyl-N-[2-(cyanomethylsulfanyl)phenyl]acetamide (PubChem CID 24670096) has the molecular formula C22H20ClN5OS2 and a molecular weight of 470.02 g/mol. Its IUPAC name is 2-[4-amino-5-(4-chlorophenyl)-6-ethylpyrimidin-2-yl]sulfanyl-N-[2-(cyanomethylsulfanyl)phenyl]acetamide.

Molecular Properties

Compound Name2-[4-amino-5-(4-chlorophenyl)-6-ethylpyrimidin-2-yl]sulfanyl-N-[2-(cyanomethylsulfanyl)phenyl]acetamide
PubChem CID24670096
Molecular FormulaC22H20ClN5OS2
Molecular Weight470.02 g/mol
Exact Mass469.08
IUPAC Name2-[4-amino-5-(4-chlorophenyl)-6-ethylpyrimidin-2-yl]sulfanyl-N-[2-(cyanomethylsulfanyl)phenyl]acetamide
SMILESCCc1nc(SCC(=O)Nc2ccccc2SCC#N)nc(N)c1-c1ccc(Cl)cc1
InChIInChI=1S/C22H20ClN5OS2/c1-2-16-20(14-7-9-15(23)10-8-14)21(25)28-22(27-16)31-13-19(29)26-17-5-3-4-6-18(17)30-12-11-24/h3-10H,2,12-13H2,1H3,(H,26,29)(H2,25,27,28)
InChIKeyIDYINQZVHGSAHC-UHFFFAOYSA-N
XLogP5.29
TPSA104.69 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500470.02
LogP ≤ 55.29
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

2-(4-amino-6-methylpyrimidin-2-yl)sulfanyl-N-[2-(cyanomethylsulfanyl)phenyl]acetamide
CID 30009006
N'-[2-[4-amino-5-(4-chlorophenyl)-6-ethylpyrimidin-2-yl]sulfanylacetyl]-4-chlorobenzohydrazide
CID 24670056
2-[(5-amino-1H-1,2,4-triazol-3-yl)sulfanyl]-N-[2-(cyanomethylsulfanyl)phenyl]acetamide
CID 7704690
N-[2-(cyanomethylsulfanyl)phenyl]-2-(2-fluorophenyl)sulfanylacetamide
CID 7484459
2-[4-amino-5-(4-chlorophenyl)-6-ethylpyrimidin-2-yl]sulfanyl-N-(3-propan-2-yloxypropyl)acetamide
CID 24670123
(1S)-2-[4-amino-5-(4-chlorophenyl)-6-ethylpyrimidin-2-yl]sulfanyl-1-phenylethanol
CID 25331771
5-(4-chlorophenyl)-6-ethyl-2-ethylsulfanylpyrimidin-4-amine
CID 24670027
methyl 2-[4-amino-5-(4-chlorophenyl)-6-ethylpyrimidin-2-yl]sulfanylpropanoate
CID 24670032
N-[2-(cyanomethylsulfanyl)phenyl]-2-[(3-cyano-4,5,6-trimethyl-2-pyridinyl)sulfanyl]acetamide
CID 7491574
2-(4,6-diaminopyrimidin-2-yl)sulfanyl-N-(2-methylsulfanylphenyl)acetamide
CID 4805262
2-[[4-(4-chlorophenyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-[2-(cyanomethylsulfanyl)phenyl]acetamide
CID 30065106
[2-(4-chloroanilino)-2-oxoethyl]-[2-[2-(cyanomethylsulfanyl)anilino]-2-oxoethyl]-methylazanium
CID 9166623

Frequently Asked Questions

What is the IUPAC name of 2-[4-amino-5-(4-chlorophenyl)-6-ethylpyrimidin-2-yl]sulfanyl-N-[2-(cyanomethylsulfanyl)phenyl]acetamide?
The IUPAC name of 2-[4-amino-5-(4-chlorophenyl)-6-ethylpyrimidin-2-yl]sulfanyl-N-[2-(cyanomethylsulfanyl)phenyl]acetamide (CID 24670096) is 2-[4-amino-5-(4-chlorophenyl)-6-ethylpyrimidin-2-yl]sulfanyl-N-[2-(cyanomethylsulfanyl)phenyl]acetamide.
What is the SMILES notation for 2-[4-amino-5-(4-chlorophenyl)-6-ethylpyrimidin-2-yl]sulfanyl-N-[2-(cyanomethylsulfanyl)phenyl]acetamide?
The canonical SMILES for 2-[4-amino-5-(4-chlorophenyl)-6-ethylpyrimidin-2-yl]sulfanyl-N-[2-(cyanomethylsulfanyl)phenyl]acetamide is CCc1nc(SCC(=O)Nc2ccccc2SCC#N)nc(N)c1-c1ccc(Cl)cc1.
What is the InChIKey of 2-[4-amino-5-(4-chlorophenyl)-6-ethylpyrimidin-2-yl]sulfanyl-N-[2-(cyanomethylsulfanyl)phenyl]acetamide?
The InChIKey is IDYINQZVHGSAHC-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20ClN5OS2/c1-2-16-20(14-7-9-15(23)10-8-14)21(25)28-22(27-16)31-13-19(29)26-17-5-3-4-6-18(17)30-12-11-24/h3-10H,2,12-13H2,1H3,(H,26,29)(H2,25,27,28).
What are the key properties of 2-[4-amino-5-(4-chlorophenyl)-6-ethylpyrimidin-2-yl]sulfanyl-N-[2-(cyanomethylsulfanyl)phenyl]acetamide?
2-[4-amino-5-(4-chlorophenyl)-6-ethylpyrimidin-2-yl]sulfanyl-N-[2-(cyanomethylsulfanyl)phenyl]acetamide has a molecular weight of 470.02 g/mol, XLogP of 5.29, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-amino-5-(4-chlorophenyl)-6-ethylpyrimidin-2-yl]sulfanyl-N-[2-(cyanomethylsulfanyl)phenyl]acetamide is sourced from PubChem (CID 24670096), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).