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

C23H25ClN6O2S — CID 42764661

IUPAC2-[4-chloro-6-[4-(4-methoxyphenyl)piperazin-1-yl]pyrimidin-2-yl]sulfanyl-N-(pyridin-2-ylmethyl)acetamide
SMILESCOc1ccc(N2CCN(c3cc(Cl)nc(SCC(=O)NCc4ccccn4)n3)CC2)cc1
InChIInChI=1S/C23H25ClN6O2S/c1-32-19-7-5-18(6-8-19)29-10-12-30(13-11-29)21-14-20(24)27-23(28-21)33-16-22(31)26-15-17-4-2-3-9-25-17/h2-9,14H,10-13,15-16H2,1H3,(H,26,31)
InChIKeyATSAPWLANSRARY-UHFFFAOYSA-N
MW485.01 g/mol
LogP3.27
Rot. Bonds8

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

2-[4-chloro-6-[4-(4-methoxyphenyl)piperazin-1-yl]pyrimidin-2-yl]sulfanyl-N-(pyridin-2-ylmethyl)acetamide (PubChem CID 42764661) has the molecular formula C23H25ClN6O2S and a molecular weight of 485.01 g/mol. Its IUPAC name is 2-[4-chloro-6-[4-(4-methoxyphenyl)piperazin-1-yl]pyrimidin-2-yl]sulfanyl-N-(pyridin-2-ylmethyl)acetamide.

Molecular Properties

Compound Name2-[4-chloro-6-[4-(4-methoxyphenyl)piperazin-1-yl]pyrimidin-2-yl]sulfanyl-N-(pyridin-2-ylmethyl)acetamide
PubChem CID42764661
Molecular FormulaC23H25ClN6O2S
Molecular Weight485.01 g/mol
Exact Mass484.14
IUPAC Name2-[4-chloro-6-[4-(4-methoxyphenyl)piperazin-1-yl]pyrimidin-2-yl]sulfanyl-N-(pyridin-2-ylmethyl)acetamide
SMILESCOc1ccc(N2CCN(c3cc(Cl)nc(SCC(=O)NCc4ccccn4)n3)CC2)cc1
InChIInChI=1S/C23H25ClN6O2S/c1-32-19-7-5-18(6-8-19)29-10-12-30(13-11-29)21-14-20(24)27-23(28-21)33-16-22(31)26-15-17-4-2-3-9-25-17/h2-9,14H,10-13,15-16H2,1H3,(H,26,31)
InChIKeyATSAPWLANSRARY-UHFFFAOYSA-N
XLogP3.27
TPSA83.48 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500485.01
LogP ≤ 53.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}

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Related Compounds

2-[4-chloro-6-(4-ethylpiperazin-1-yl)pyrimidin-2-yl]sulfanyl-N-(pyridin-2-ylmethyl)acetamide
CID 3960786
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-hexylacetamide
CID 4214880
2-[4-chloro-6-[4-(2-fluorobenzoyl)-3-methylpiperazin-1-yl]pyrimidin-2-yl]sulfanyl-N-(pyridin-2-ylmethyl)acetamide
CID 3345604
2-[4-chloro-6-[4-(4-methoxyphenyl)piperazin-1-yl]pyrimidin-2-yl]sulfanyl-1-pyrrolidin-1-ylethanone
CID 5224411
4-(4-methoxyphenyl)-N-(pyridin-2-ylmethyl)piperazine-1-carboxamide
CID 108989094
2-[4-chloro-6-[4-(4-methoxyphenyl)piperazin-1-yl]pyrimidin-2-yl]sulfanyl-N,N-diethylacetamide
CID 5224413
2-[4-chloro-6-[4-(4-methoxyphenyl)piperazin-1-yl]pyrimidin-2-yl]sulfanyl-N-[3-(2-methylpiperidin-1-yl)propyl]acetamide
CID 3269136
2-(4-chloro-6-piperidin-1-ylpyrimidin-2-yl)sulfanyl-1-[4-(4-methoxyphenyl)piperazin-1-yl]ethanone
CID 42753835
2-[1-(4-methoxyphenyl)imidazol-2-yl]sulfanyl-N-(pyridin-2-ylmethyl)acetamide
CID 18161950
2-[4-chloro-6-[4-(4-chlorophenyl)piperazin-1-yl]pyrimidin-2-yl]sulfanyl-N-(3-methylbutyl)acetamide
CID 4310917
2-[4-chloro-6-[4-(cyclopropanecarbonyl)piperazin-1-yl]pyrimidin-2-yl]sulfanyl-1-[4-(4-methoxyphenyl)piperazin-1-yl]ethanone
CID 4987839

Frequently Asked Questions

What is the IUPAC name of 2-[4-chloro-6-[4-(4-methoxyphenyl)piperazin-1-yl]pyrimidin-2-yl]sulfanyl-N-(pyridin-2-ylmethyl)acetamide?
The IUPAC name of 2-[4-chloro-6-[4-(4-methoxyphenyl)piperazin-1-yl]pyrimidin-2-yl]sulfanyl-N-(pyridin-2-ylmethyl)acetamide (CID 42764661) is 2-[4-chloro-6-[4-(4-methoxyphenyl)piperazin-1-yl]pyrimidin-2-yl]sulfanyl-N-(pyridin-2-ylmethyl)acetamide.
What is the SMILES notation for 2-[4-chloro-6-[4-(4-methoxyphenyl)piperazin-1-yl]pyrimidin-2-yl]sulfanyl-N-(pyridin-2-ylmethyl)acetamide?
The canonical SMILES for 2-[4-chloro-6-[4-(4-methoxyphenyl)piperazin-1-yl]pyrimidin-2-yl]sulfanyl-N-(pyridin-2-ylmethyl)acetamide is COc1ccc(N2CCN(c3cc(Cl)nc(SCC(=O)NCc4ccccn4)n3)CC2)cc1.
What is the InChIKey of 2-[4-chloro-6-[4-(4-methoxyphenyl)piperazin-1-yl]pyrimidin-2-yl]sulfanyl-N-(pyridin-2-ylmethyl)acetamide?
The InChIKey is ATSAPWLANSRARY-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25ClN6O2S/c1-32-19-7-5-18(6-8-19)29-10-12-30(13-11-29)21-14-20(24)27-23(28-21)33-16-22(31)26-15-17-4-2-3-9-25-17/h2-9,14H,10-13,15-16H2,1H3,(H,26,31).
What are the key properties of 2-[4-chloro-6-[4-(4-methoxyphenyl)piperazin-1-yl]pyrimidin-2-yl]sulfanyl-N-(pyridin-2-ylmethyl)acetamide?
2-[4-chloro-6-[4-(4-methoxyphenyl)piperazin-1-yl]pyrimidin-2-yl]sulfanyl-N-(pyridin-2-ylmethyl)acetamide has a molecular weight of 485.01 g/mol, XLogP of 3.27, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-chloro-6-[4-(4-methoxyphenyl)piperazin-1-yl]pyrimidin-2-yl]sulfanyl-N-(pyridin-2-ylmethyl)acetamide is sourced from PubChem (CID 42764661), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).