2-[4-chloro-6-(4-methylpiperazin-1-yl)pyrimidin-2-yl]sulfanyl-N-[2-(2,4-dichlorophenyl)ethyl]acetamide

C19H22Cl3N5OS — CID 3447546

IUPAC2-[4-chloro-6-(4-methylpiperazin-1-yl)pyrimidin-2-yl]sulfanyl-N-[2-(2,4-dichlorophenyl)ethyl]acetamide
SMILESCN1CCN(c2cc(Cl)nc(SCC(=O)NCCc3ccc(Cl)cc3Cl)n2)CC1
InChIInChI=1S/C19H22Cl3N5OS/c1-26-6-8-27(9-7-26)17-11-16(22)24-19(25-17)29-12-18(28)23-5-4-13-2-3-14(20)10-15(13)21/h2-3,10-11H,4-9,12H2,1H3,(H,23,28)
InChIKeyPBLXWKZVPQJBDR-UHFFFAOYSA-N
MW474.85 g/mol
LogP3.64
Rot. Bonds7

About 2-[4-chloro-6-(4-methylpiperazin-1-yl)pyrimidin-2-yl]sulfanyl-N-[2-(2,4-dichlorophenyl)ethyl]acetamide

2-[4-chloro-6-(4-methylpiperazin-1-yl)pyrimidin-2-yl]sulfanyl-N-[2-(2,4-dichlorophenyl)ethyl]acetamide (PubChem CID 3447546) has the molecular formula C19H22Cl3N5OS and a molecular weight of 474.85 g/mol. Its IUPAC name is 2-[4-chloro-6-(4-methylpiperazin-1-yl)pyrimidin-2-yl]sulfanyl-N-[2-(2,4-dichlorophenyl)ethyl]acetamide.

Molecular Properties

Compound Name2-[4-chloro-6-(4-methylpiperazin-1-yl)pyrimidin-2-yl]sulfanyl-N-[2-(2,4-dichlorophenyl)ethyl]acetamide
PubChem CID3447546
Molecular FormulaC19H22Cl3N5OS
Molecular Weight474.85 g/mol
Exact Mass473.06
IUPAC Name2-[4-chloro-6-(4-methylpiperazin-1-yl)pyrimidin-2-yl]sulfanyl-N-[2-(2,4-dichlorophenyl)ethyl]acetamide
SMILESCN1CCN(c2cc(Cl)nc(SCC(=O)NCCc3ccc(Cl)cc3Cl)n2)CC1
InChIInChI=1S/C19H22Cl3N5OS/c1-26-6-8-27(9-7-26)17-11-16(22)24-19(25-17)29-12-18(28)23-5-4-13-2-3-14(20)10-15(13)21/h2-3,10-11H,4-9,12H2,1H3,(H,23,28)
InChIKeyPBLXWKZVPQJBDR-UHFFFAOYSA-N
XLogP3.64
TPSA61.36 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500474.85
LogP ≤ 53.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

2-[4-chloro-6-[4-(cyclohexanecarbonyl)-3-methylpiperazin-1-yl]pyrimidin-2-yl]sulfanyl-N-[2-(2,4-dichlorophenyl)ethyl]acetamide
CID 4039517
2-[4-chloro-6-[4-(3-cyclopentylpropanoyl)-3-methylpiperazin-1-yl]pyrimidin-2-yl]sulfanyl-N-[2-(2,4-dichlorophenyl)ethyl]acetamide
CID 42662747
2-[4-chloro-6-(4-methylpiperazin-1-yl)pyrimidin-2-yl]sulfanyl-N-(2-piperidin-1-ylethyl)acetamide
CID 5094697
2-[4-chloro-6-[4-(4-chlorophenyl)piperazin-1-yl]pyrimidin-2-yl]sulfanyl-N-(3-methylbutyl)acetamide
CID 4310917
N-(6-aminohexyl)-2-[4-chloro-6-[4-(3-chlorophenyl)piperazin-1-yl]pyrimidin-2-yl]sulfanylacetamide
CID 3956738
2-[4-chloro-6-(4-methylpiperazin-1-yl)pyrimidin-2-yl]sulfanyl-N-(4-methylphenyl)acetamide
CID 42754124
2-[4-chloro-6-(4-methylpiperazin-1-yl)pyrimidin-2-yl]sulfanyl-N-(4-fluorophenyl)acetamide
CID 42754123
4-[[4-chloro-6-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)pyrimidin-2-yl]sulfanylmethyl]-N-[2-(2,4-dichlorophenyl)ethyl]benzamide
CID 3678511
N-[3-(dimethylamino)propyl]-2-[4-methyl-6-(4-methylpiperazin-1-yl)pyrimidin-2-yl]sulfanylacetamide
CID 5070656
2-(4-chloro-6-pyrrolidin-1-ylpyrimidin-2-yl)sulfanyl-N-[3-(2-methylpiperidin-1-yl)propyl]acetamide
CID 42753873
2-[4-chloro-6-[4-(4-methoxyphenyl)piperazin-1-yl]pyrimidin-2-yl]sulfanyl-N-hexylacetamide
CID 4214880
N-[2-(2,4-dichlorophenyl)ethyl]-2-(4,5-dihydro-1,3-thiazol-2-ylsulfanyl)acetamide
CID 9454283

Frequently Asked Questions

What is the IUPAC name of 2-[4-chloro-6-(4-methylpiperazin-1-yl)pyrimidin-2-yl]sulfanyl-N-[2-(2,4-dichlorophenyl)ethyl]acetamide?
The IUPAC name of 2-[4-chloro-6-(4-methylpiperazin-1-yl)pyrimidin-2-yl]sulfanyl-N-[2-(2,4-dichlorophenyl)ethyl]acetamide (CID 3447546) is 2-[4-chloro-6-(4-methylpiperazin-1-yl)pyrimidin-2-yl]sulfanyl-N-[2-(2,4-dichlorophenyl)ethyl]acetamide.
What is the SMILES notation for 2-[4-chloro-6-(4-methylpiperazin-1-yl)pyrimidin-2-yl]sulfanyl-N-[2-(2,4-dichlorophenyl)ethyl]acetamide?
The canonical SMILES for 2-[4-chloro-6-(4-methylpiperazin-1-yl)pyrimidin-2-yl]sulfanyl-N-[2-(2,4-dichlorophenyl)ethyl]acetamide is CN1CCN(c2cc(Cl)nc(SCC(=O)NCCc3ccc(Cl)cc3Cl)n2)CC1.
What is the InChIKey of 2-[4-chloro-6-(4-methylpiperazin-1-yl)pyrimidin-2-yl]sulfanyl-N-[2-(2,4-dichlorophenyl)ethyl]acetamide?
The InChIKey is PBLXWKZVPQJBDR-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22Cl3N5OS/c1-26-6-8-27(9-7-26)17-11-16(22)24-19(25-17)29-12-18(28)23-5-4-13-2-3-14(20)10-15(13)21/h2-3,10-11H,4-9,12H2,1H3,(H,23,28).
What are the key properties of 2-[4-chloro-6-(4-methylpiperazin-1-yl)pyrimidin-2-yl]sulfanyl-N-[2-(2,4-dichlorophenyl)ethyl]acetamide?
2-[4-chloro-6-(4-methylpiperazin-1-yl)pyrimidin-2-yl]sulfanyl-N-[2-(2,4-dichlorophenyl)ethyl]acetamide has a molecular weight of 474.85 g/mol, XLogP of 3.64, 7 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-methylpiperazin-1-yl)pyrimidin-2-yl]sulfanyl-N-[2-(2,4-dichlorophenyl)ethyl]acetamide is sourced from PubChem (CID 3447546), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).