3-[[4-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-6-methylpyrimidin-2-yl]sulfanylmethyl]benzoic acid

C25H26N4O4S — CID 42823799

IUPAC3-[[4-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-6-methylpyrimidin-2-yl]sulfanylmethyl]benzoic acid
SMILESCc1cc(N2CCN(Cc3ccc4c(c3)OCO4)CC2)nc(SCc2cccc(C(=O)O)c2)n1
InChIInChI=1S/C25H26N4O4S/c1-17-11-23(27-25(26-17)34-15-19-3-2-4-20(12-19)24(30)31)29-9-7-28(8-10-29)14-18-5-6-21-22(13-18)33-16-32-21/h2-6,11-13H,7-10,14-16H2,1H3,(H,30,31)
InChIKeyRGSTWLGDMCTERW-UHFFFAOYSA-N
MW478.57 g/mol
LogP3.83
Rot. Bonds7

About 3-[[4-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-6-methylpyrimidin-2-yl]sulfanylmethyl]benzoic acid

3-[[4-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-6-methylpyrimidin-2-yl]sulfanylmethyl]benzoic acid (PubChem CID 42823799) has the molecular formula C25H26N4O4S and a molecular weight of 478.57 g/mol. Its IUPAC name is 3-[[4-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-6-methylpyrimidin-2-yl]sulfanylmethyl]benzoic acid.

Molecular Properties

Compound Name3-[[4-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-6-methylpyrimidin-2-yl]sulfanylmethyl]benzoic acid
PubChem CID42823799
Molecular FormulaC25H26N4O4S
Molecular Weight478.57 g/mol
Exact Mass478.17
IUPAC Name3-[[4-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-6-methylpyrimidin-2-yl]sulfanylmethyl]benzoic acid
SMILESCc1cc(N2CCN(Cc3ccc4c(c3)OCO4)CC2)nc(SCc2cccc(C(=O)O)c2)n1
InChIInChI=1S/C25H26N4O4S/c1-17-11-23(27-25(26-17)34-15-19-3-2-4-20(12-19)24(30)31)29-9-7-28(8-10-29)14-18-5-6-21-22(13-18)33-16-32-21/h2-6,11-13H,7-10,14-16H2,1H3,(H,30,31)
InChIKeyRGSTWLGDMCTERW-UHFFFAOYSA-N
XLogP3.83
TPSA88.02 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500478.57
LogP ≤ 53.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Related Compounds

3-[[4-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-6-methylpyrimidin-2-yl]sulfanylmethyl]-N-(furan-2-ylmethyl)benzamide
CID 42830374
3-[[4-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-6-methylpyrimidin-2-yl]sulfanylmethyl]-N-(oxolan-2-ylmethyl)benzamide
CID 42830382
3-[[4-(4-benzylpiperazin-1-yl)-6-tert-butylpyrimidin-2-yl]sulfanylmethyl]benzoic acid
CID 46142807
3-[[4-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-6-(methoxymethyl)pyrimidin-2-yl]sulfanylmethyl]-N-(pyridin-2-ylmethyl)benzamide
CID 42830887
4-[[4-methyl-6-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]pyrimidin-2-yl]sulfanylmethyl]benzoic acid
CID 42803255
5-[[4-(4-benzylpiperazin-1-yl)-6-methylpyrimidin-2-yl]sulfanylmethyl]-N-[2-(dimethylamino)ethyl]furan-2-carboxamide
CID 42825126
4-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-2-methyl-6-phenylpyrimidine
CID 16812294
[3-[[4-(4-benzylpiperazin-1-yl)-6-chloropyrimidin-2-yl]sulfanylmethyl]phenyl]-(2,6-dimethylmorpholin-4-yl)methanone
CID 4664451
3-[[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]methyl]-N-(1-phenylethyl)benzamide
CID 42858745
[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-[4-[[4-[benzyl(methyl)amino]-6-chloropyrimidin-2-yl]sulfanylmethyl]phenyl]methanone
CID 42660493
3-[[4-[4-(2-chlorophenyl)piperazin-1-yl]-6-methylpyrimidin-2-yl]sulfanylmethyl]-N-[2-(dimethylamino)ethyl]benzamide
CID 46146396
3-[[4-(4-ethylpiperazin-1-yl)-6-methylpyrimidin-2-yl]sulfanylmethyl]-N-(pyridin-2-ylmethyl)benzamide
CID 46146385

Frequently Asked Questions

What is the IUPAC name of 3-[[4-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-6-methylpyrimidin-2-yl]sulfanylmethyl]benzoic acid?
The IUPAC name of 3-[[4-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-6-methylpyrimidin-2-yl]sulfanylmethyl]benzoic acid (CID 42823799) is 3-[[4-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-6-methylpyrimidin-2-yl]sulfanylmethyl]benzoic acid.
What is the SMILES notation for 3-[[4-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-6-methylpyrimidin-2-yl]sulfanylmethyl]benzoic acid?
The canonical SMILES for 3-[[4-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-6-methylpyrimidin-2-yl]sulfanylmethyl]benzoic acid is Cc1cc(N2CCN(Cc3ccc4c(c3)OCO4)CC2)nc(SCc2cccc(C(=O)O)c2)n1.
What is the InChIKey of 3-[[4-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-6-methylpyrimidin-2-yl]sulfanylmethyl]benzoic acid?
The InChIKey is RGSTWLGDMCTERW-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H26N4O4S/c1-17-11-23(27-25(26-17)34-15-19-3-2-4-20(12-19)24(30)31)29-9-7-28(8-10-29)14-18-5-6-21-22(13-18)33-16-32-21/h2-6,11-13H,7-10,14-16H2,1H3,(H,30,31).
What are the key properties of 3-[[4-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-6-methylpyrimidin-2-yl]sulfanylmethyl]benzoic acid?
3-[[4-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-6-methylpyrimidin-2-yl]sulfanylmethyl]benzoic acid has a molecular weight of 478.57 g/mol, XLogP of 3.83, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[4-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-6-methylpyrimidin-2-yl]sulfanylmethyl]benzoic acid is sourced from PubChem (CID 42823799), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).