2-[4-chloro-6-(4-methylpiperazin-1-yl)pyrimidin-2-yl]sulfanyl-N-(2-piperidin-1-ylethyl)acetamide

C18H29ClN6OS — CID 5094697

IUPAC2-[4-chloro-6-(4-methylpiperazin-1-yl)pyrimidin-2-yl]sulfanyl-N-(2-piperidin-1-ylethyl)acetamide
SMILESCN1CCN(c2cc(Cl)nc(SCC(=O)NCCN3CCCCC3)n2)CC1
InChIInChI=1S/C18H29ClN6OS/c1-23-9-11-25(12-10-23)16-13-15(19)21-18(22-16)27-14-17(26)20-5-8-24-6-3-2-4-7-24/h13H,2-12,14H2,1H3,(H,20,26)
InChIKeySDPIADWLZAJNEL-UHFFFAOYSA-N
MW412.99 g/mol
LogP1.58
Rot. Bonds7

About 2-[4-chloro-6-(4-methylpiperazin-1-yl)pyrimidin-2-yl]sulfanyl-N-(2-piperidin-1-ylethyl)acetamide

2-[4-chloro-6-(4-methylpiperazin-1-yl)pyrimidin-2-yl]sulfanyl-N-(2-piperidin-1-ylethyl)acetamide (PubChem CID 5094697) has the molecular formula C18H29ClN6OS and a molecular weight of 412.99 g/mol. Its IUPAC name is 2-[4-chloro-6-(4-methylpiperazin-1-yl)pyrimidin-2-yl]sulfanyl-N-(2-piperidin-1-ylethyl)acetamide.

Molecular Properties

Compound Name2-[4-chloro-6-(4-methylpiperazin-1-yl)pyrimidin-2-yl]sulfanyl-N-(2-piperidin-1-ylethyl)acetamide
PubChem CID5094697
Molecular FormulaC18H29ClN6OS
Molecular Weight412.99 g/mol
Exact Mass412.18
IUPAC Name2-[4-chloro-6-(4-methylpiperazin-1-yl)pyrimidin-2-yl]sulfanyl-N-(2-piperidin-1-ylethyl)acetamide
SMILESCN1CCN(c2cc(Cl)nc(SCC(=O)NCCN3CCCCC3)n2)CC1
InChIInChI=1S/C18H29ClN6OS/c1-23-9-11-25(12-10-23)16-13-15(19)21-18(22-16)27-14-17(26)20-5-8-24-6-3-2-4-7-24/h13H,2-12,14H2,1H3,(H,20,26)
InChIKeySDPIADWLZAJNEL-UHFFFAOYSA-N
XLogP1.58
TPSA64.60 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.99
LogP ≤ 51.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

2-[4-chloro-6-[3-methyl-4-(3-methylbutanoyl)piperazin-1-yl]pyrimidin-2-yl]sulfanyl-N-(2-pyrrolidin-1-ylethyl)acetamide
CID 5233996
2-[4-(4-benzylpiperidin-1-yl)-6-chloropyrimidin-2-yl]sulfanyl-N-(2-pyrrolidin-1-ylethyl)acetamide
CID 42764026
2-[4-chloro-6-[4-(3-cyclopentylpropanoyl)-3-methylpiperazin-1-yl]pyrimidin-2-yl]sulfanyl-N-(2-pyrrolidin-1-ylethyl)acetamide
CID 4308670
2-[4-chloro-6-[4-(2-chlorobenzoyl)-3-methylpiperazin-1-yl]pyrimidin-2-yl]sulfanyl-N-(2-pyrrolidin-1-ylethyl)acetamide
CID 5038259
2-[4-chloro-6-(4-methylpiperazin-1-yl)pyrimidin-2-yl]sulfanyl-N-[2-(2,4-dichlorophenyl)ethyl]acetamide
CID 3447546
2-[4-chloro-6-[4-(cyclohexanecarbonyl)-3-methylpiperazin-1-yl]pyrimidin-2-yl]sulfanyl-N-(2-morpholin-4-ylethyl)acetamide
CID 3721243
4-[6-chloro-2-[2-oxo-2-(2-pyrrolidin-1-ylethylamino)ethyl]sulfanylpyrimidin-4-yl]-N-(4-methoxyphenyl)-2-methylpiperazine-1-carboxamide
CID 4286423
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-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
2-[4-chloro-6-[4-(cyclopentanecarbonyl)piperazin-1-yl]pyrimidin-2-yl]sulfanyl-N-pentylacetamide
CID 5139987
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-methylpiperazin-1-yl)pyrimidin-2-yl]sulfanyl-N-(2-piperidin-1-ylethyl)acetamide?
The IUPAC name of 2-[4-chloro-6-(4-methylpiperazin-1-yl)pyrimidin-2-yl]sulfanyl-N-(2-piperidin-1-ylethyl)acetamide (CID 5094697) is 2-[4-chloro-6-(4-methylpiperazin-1-yl)pyrimidin-2-yl]sulfanyl-N-(2-piperidin-1-ylethyl)acetamide.
What is the SMILES notation for 2-[4-chloro-6-(4-methylpiperazin-1-yl)pyrimidin-2-yl]sulfanyl-N-(2-piperidin-1-ylethyl)acetamide?
The canonical SMILES for 2-[4-chloro-6-(4-methylpiperazin-1-yl)pyrimidin-2-yl]sulfanyl-N-(2-piperidin-1-ylethyl)acetamide is CN1CCN(c2cc(Cl)nc(SCC(=O)NCCN3CCCCC3)n2)CC1.
What is the InChIKey of 2-[4-chloro-6-(4-methylpiperazin-1-yl)pyrimidin-2-yl]sulfanyl-N-(2-piperidin-1-ylethyl)acetamide?
The InChIKey is SDPIADWLZAJNEL-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H29ClN6OS/c1-23-9-11-25(12-10-23)16-13-15(19)21-18(22-16)27-14-17(26)20-5-8-24-6-3-2-4-7-24/h13H,2-12,14H2,1H3,(H,20,26).
What are the key properties of 2-[4-chloro-6-(4-methylpiperazin-1-yl)pyrimidin-2-yl]sulfanyl-N-(2-piperidin-1-ylethyl)acetamide?
2-[4-chloro-6-(4-methylpiperazin-1-yl)pyrimidin-2-yl]sulfanyl-N-(2-piperidin-1-ylethyl)acetamide has a molecular weight of 412.99 g/mol, XLogP of 1.58, 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-methylpiperazin-1-yl)pyrimidin-2-yl]sulfanyl-N-(2-piperidin-1-ylethyl)acetamide is sourced from PubChem (CID 5094697), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).