methyl 4-[[2-[4-[4-(2-methoxyphenyl)piperazin-1-yl]pyrimidin-2-yl]sulfanylacetyl]amino]benzoate

C25H27N5O4S — CID 50843738

IUPACmethyl 4-[[2-[4-[4-(2-methoxyphenyl)piperazin-1-yl]pyrimidin-2-yl]sulfanylacetyl]amino]benzoate
SMILESCOC(=O)c1ccc(NC(=O)CSc2nccc(N3CCN(c4ccccc4OC)CC3)n2)cc1
InChIInChI=1S/C25H27N5O4S/c1-33-21-6-4-3-5-20(21)29-13-15-30(16-14-29)22-11-12-26-25(28-22)35-17-23(31)27-19-9-7-18(8-10-19)24(32)34-2/h3-12H,13-17H2,1-2H3,(H,27,31)
InChIKeyZENFOBGWVBMQLB-UHFFFAOYSA-N
MW493.59 g/mol
LogP3.33
Rot. Bonds8

About methyl 4-[[2-[4-[4-(2-methoxyphenyl)piperazin-1-yl]pyrimidin-2-yl]sulfanylacetyl]amino]benzoate

methyl 4-[[2-[4-[4-(2-methoxyphenyl)piperazin-1-yl]pyrimidin-2-yl]sulfanylacetyl]amino]benzoate (PubChem CID 50843738) has the molecular formula C25H27N5O4S and a molecular weight of 493.59 g/mol. Its IUPAC name is methyl 4-[[2-[4-[4-(2-methoxyphenyl)piperazin-1-yl]pyrimidin-2-yl]sulfanylacetyl]amino]benzoate.

Molecular Properties

Compound Namemethyl 4-[[2-[4-[4-(2-methoxyphenyl)piperazin-1-yl]pyrimidin-2-yl]sulfanylacetyl]amino]benzoate
PubChem CID50843738
Molecular FormulaC25H27N5O4S
Molecular Weight493.59 g/mol
Exact Mass493.18
IUPAC Namemethyl 4-[[2-[4-[4-(2-methoxyphenyl)piperazin-1-yl]pyrimidin-2-yl]sulfanylacetyl]amino]benzoate
SMILESCOC(=O)c1ccc(NC(=O)CSc2nccc(N3CCN(c4ccccc4OC)CC3)n2)cc1
InChIInChI=1S/C25H27N5O4S/c1-33-21-6-4-3-5-20(21)29-13-15-30(16-14-29)22-11-12-26-25(28-22)35-17-23(31)27-19-9-7-18(8-10-19)24(32)34-2/h3-12H,13-17H2,1-2H3,(H,27,31)
InChIKeyZENFOBGWVBMQLB-UHFFFAOYSA-N
XLogP3.33
TPSA96.89 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500493.59
LogP ≤ 53.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Analyze methyl 4-[[2-[4-[4-(2-methoxyphenyl)piperazin-1-yl]pyrimidin-2-yl]sulfanylacetyl]amino]benzoate with MolForge

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Related Compounds

ethyl 4-[[2-[4-(azepan-1-yl)pyrimidin-2-yl]sulfanylacetyl]amino]benzoate
CID 53142149
N-(3,4-dimethoxyphenyl)-2-[4-[4-(4-methoxyphenyl)piperazin-1-yl]pyrimidin-2-yl]sulfanylacetamide
CID 50843614
N-(1,3-benzodioxol-5-ylmethyl)-2-[4-[4-(2-methoxyphenyl)piperazin-1-yl]pyrimidin-2-yl]sulfanylacetamide
CID 50843583
N-(4-methoxyphenyl)-2-[6-[4-(2-methoxyphenyl)piperazin-1-yl]pyridazin-3-yl]sulfanylacetamide
CID 53109106
2-[4-(azepan-1-yl)pyrimidin-2-yl]sulfanyl-N-(4-fluorophenyl)acetamide
CID 50843761
N-(4-acetamidophenyl)-2-[4-[4-(2,5-dimethylphenyl)piperazin-1-yl]pyrimidin-2-yl]sulfanylacetamide
CID 53142213
2-[4-[4-(4-fluorophenyl)piperazin-1-yl]pyrimidin-2-yl]sulfanyl-N-(4-methylphenyl)acetamide
CID 50843502
N-(2-ethoxyphenyl)-2-[4-(4-phenylpiperazin-1-yl)pyrimidin-2-yl]sulfanylacetamide
CID 50843694
methyl 4-[(2-phenylsulfanylacetyl)amino]benzoate
CID 807677
2-[4-(3,4-dihydro-1H-isoquinolin-2-yl)pyrimidin-2-yl]sulfanyl-N-(4-ethoxyphenyl)acetamide
CID 53142296
N-(3-chloro-4-fluorophenyl)-2-[4-[4-(3-methoxyphenyl)piperazin-1-yl]pyrimidin-2-yl]sulfanylacetamide
CID 53142125
2-[4-(azepan-1-yl)pyrimidin-2-yl]sulfanyl-N-(5-chloro-2-methoxyphenyl)acetamide
CID 53142156

Frequently Asked Questions

What is the IUPAC name of methyl 4-[[2-[4-[4-(2-methoxyphenyl)piperazin-1-yl]pyrimidin-2-yl]sulfanylacetyl]amino]benzoate?
The IUPAC name of methyl 4-[[2-[4-[4-(2-methoxyphenyl)piperazin-1-yl]pyrimidin-2-yl]sulfanylacetyl]amino]benzoate (CID 50843738) is methyl 4-[[2-[4-[4-(2-methoxyphenyl)piperazin-1-yl]pyrimidin-2-yl]sulfanylacetyl]amino]benzoate.
What is the SMILES notation for methyl 4-[[2-[4-[4-(2-methoxyphenyl)piperazin-1-yl]pyrimidin-2-yl]sulfanylacetyl]amino]benzoate?
The canonical SMILES for methyl 4-[[2-[4-[4-(2-methoxyphenyl)piperazin-1-yl]pyrimidin-2-yl]sulfanylacetyl]amino]benzoate is COC(=O)c1ccc(NC(=O)CSc2nccc(N3CCN(c4ccccc4OC)CC3)n2)cc1.
What is the InChIKey of methyl 4-[[2-[4-[4-(2-methoxyphenyl)piperazin-1-yl]pyrimidin-2-yl]sulfanylacetyl]amino]benzoate?
The InChIKey is ZENFOBGWVBMQLB-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H27N5O4S/c1-33-21-6-4-3-5-20(21)29-13-15-30(16-14-29)22-11-12-26-25(28-22)35-17-23(31)27-19-9-7-18(8-10-19)24(32)34-2/h3-12H,13-17H2,1-2H3,(H,27,31).
What are the key properties of methyl 4-[[2-[4-[4-(2-methoxyphenyl)piperazin-1-yl]pyrimidin-2-yl]sulfanylacetyl]amino]benzoate?
methyl 4-[[2-[4-[4-(2-methoxyphenyl)piperazin-1-yl]pyrimidin-2-yl]sulfanylacetyl]amino]benzoate has a molecular weight of 493.59 g/mol, XLogP of 3.33, 8 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[[2-[4-[4-(2-methoxyphenyl)piperazin-1-yl]pyrimidin-2-yl]sulfanylacetyl]amino]benzoate is sourced from PubChem (CID 50843738), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).