N-tert-butyl-2-[4-[4-(2,5-dimethylphenyl)piperazin-1-yl]pyrimidin-2-yl]sulfanylacetamide

C22H31N5OS — CID 53142256

IUPACN-tert-butyl-2-[4-[4-(2,5-dimethylphenyl)piperazin-1-yl]pyrimidin-2-yl]sulfanylacetamide
SMILESCc1ccc(C)c(N2CCN(c3ccnc(SCC(=O)NC(C)(C)C)n3)CC2)c1
InChIInChI=1S/C22H31N5OS/c1-16-6-7-17(2)18(14-16)26-10-12-27(13-11-26)19-8-9-23-21(24-19)29-15-20(28)25-22(3,4)5/h6-9,14H,10-13,15H2,1-5H3,(H,25,28)
InChIKeyVDQGDUNGJHDWRJ-UHFFFAOYSA-N
MW413.59 g/mol
LogP3.43
Rot. Bonds5

About N-tert-butyl-2-[4-[4-(2,5-dimethylphenyl)piperazin-1-yl]pyrimidin-2-yl]sulfanylacetamide

N-tert-butyl-2-[4-[4-(2,5-dimethylphenyl)piperazin-1-yl]pyrimidin-2-yl]sulfanylacetamide (PubChem CID 53142256) has the molecular formula C22H31N5OS and a molecular weight of 413.59 g/mol. Its IUPAC name is N-tert-butyl-2-[4-[4-(2,5-dimethylphenyl)piperazin-1-yl]pyrimidin-2-yl]sulfanylacetamide.

Molecular Properties

Compound NameN-tert-butyl-2-[4-[4-(2,5-dimethylphenyl)piperazin-1-yl]pyrimidin-2-yl]sulfanylacetamide
PubChem CID53142256
Molecular FormulaC22H31N5OS
Molecular Weight413.59 g/mol
Exact Mass413.22
IUPAC NameN-tert-butyl-2-[4-[4-(2,5-dimethylphenyl)piperazin-1-yl]pyrimidin-2-yl]sulfanylacetamide
SMILESCc1ccc(C)c(N2CCN(c3ccnc(SCC(=O)NC(C)(C)C)n3)CC2)c1
InChIInChI=1S/C22H31N5OS/c1-16-6-7-17(2)18(14-16)26-10-12-27(13-11-26)19-8-9-23-21(24-19)29-15-20(28)25-22(3,4)5/h6-9,14H,10-13,15H2,1-5H3,(H,25,28)
InChIKeyVDQGDUNGJHDWRJ-UHFFFAOYSA-N
XLogP3.43
TPSA61.36 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.59
LogP ≤ 53.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

N-(4-acetamidophenyl)-2-[4-[4-(2,5-dimethylphenyl)piperazin-1-yl]pyrimidin-2-yl]sulfanylacetamide
CID 53142213
N-(5-chloro-2-methylphenyl)-2-[4-[4-(2,5-dimethylphenyl)piperazin-1-yl]pyrimidin-2-yl]sulfanylacetamide
CID 53142242
2-[4-[4-(2,5-dimethylphenyl)piperazin-1-yl]pyrimidin-2-yl]sulfanyl-N-[(4-fluorophenyl)methyl]acetamide
CID 53142274
4-[4-(2,5-dimethylphenyl)piperazin-1-yl]-2-methylpyrimidine
CID 171335729
2-[4-[4-(4-methoxyphenyl)piperazin-1-yl]pyrimidin-2-yl]sulfanyl-N-(2,4,6-trimethylphenyl)acetamide
CID 50843517
2-[4-[4-(4-fluorophenyl)piperazin-1-yl]pyrimidin-2-yl]sulfanyl-N-(4-methylphenyl)acetamide
CID 50843502
N-tert-butyl-2-[[4-(2,5-dimethylphenyl)-5-pyridin-2-yl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 1456270
2-[6-[4-(2,5-dimethylphenyl)piperazin-1-yl]pyridazin-3-yl]sulfanyl-N-phenylacetamide
CID 53109043
N-(2,3-dimethylphenyl)-2-[4-[4-(3-methoxyphenyl)piperazin-1-yl]pyrimidin-2-yl]sulfanylacetamide
CID 53142106
methyl 4-[[2-[4-[4-(2-methoxyphenyl)piperazin-1-yl]pyrimidin-2-yl]sulfanylacetyl]amino]benzoate
CID 50843738
N-(3,4-dimethoxyphenyl)-2-[4-[4-(4-methoxyphenyl)piperazin-1-yl]pyrimidin-2-yl]sulfanylacetamide
CID 50843614
N-(2,5-difluorophenyl)-2-[4-[4-(4-fluorophenyl)piperazin-1-yl]pyrimidin-2-yl]sulfanylacetamide
CID 50843633

Frequently Asked Questions

What is the IUPAC name of N-tert-butyl-2-[4-[4-(2,5-dimethylphenyl)piperazin-1-yl]pyrimidin-2-yl]sulfanylacetamide?
The IUPAC name of N-tert-butyl-2-[4-[4-(2,5-dimethylphenyl)piperazin-1-yl]pyrimidin-2-yl]sulfanylacetamide (CID 53142256) is N-tert-butyl-2-[4-[4-(2,5-dimethylphenyl)piperazin-1-yl]pyrimidin-2-yl]sulfanylacetamide.
What is the SMILES notation for N-tert-butyl-2-[4-[4-(2,5-dimethylphenyl)piperazin-1-yl]pyrimidin-2-yl]sulfanylacetamide?
The canonical SMILES for N-tert-butyl-2-[4-[4-(2,5-dimethylphenyl)piperazin-1-yl]pyrimidin-2-yl]sulfanylacetamide is Cc1ccc(C)c(N2CCN(c3ccnc(SCC(=O)NC(C)(C)C)n3)CC2)c1.
What is the InChIKey of N-tert-butyl-2-[4-[4-(2,5-dimethylphenyl)piperazin-1-yl]pyrimidin-2-yl]sulfanylacetamide?
The InChIKey is VDQGDUNGJHDWRJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H31N5OS/c1-16-6-7-17(2)18(14-16)26-10-12-27(13-11-26)19-8-9-23-21(24-19)29-15-20(28)25-22(3,4)5/h6-9,14H,10-13,15H2,1-5H3,(H,25,28).
What are the key properties of N-tert-butyl-2-[4-[4-(2,5-dimethylphenyl)piperazin-1-yl]pyrimidin-2-yl]sulfanylacetamide?
N-tert-butyl-2-[4-[4-(2,5-dimethylphenyl)piperazin-1-yl]pyrimidin-2-yl]sulfanylacetamide has a molecular weight of 413.59 g/mol, XLogP of 3.43, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-tert-butyl-2-[4-[4-(2,5-dimethylphenyl)piperazin-1-yl]pyrimidin-2-yl]sulfanylacetamide is sourced from PubChem (CID 53142256), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).