3-[4-(1,3-benzodioxol-5-yl)-6-(trifluoromethyl)pyrimidin-2-yl]sulfanyl-1-(4-methylpiperazin-4-ium-1-yl)propan-1-one

C20H22F3N4O3S+ — CID 6972074

IUPAC3-[4-(1,3-benzodioxol-5-yl)-6-(trifluoromethyl)pyrimidin-2-yl]sulfanyl-1-(4-methylpiperazin-4-ium-1-yl)propan-1-one
SMILESC[NH+]1CCN(C(=O)CCSc2nc(-c3ccc4c(c3)OCO4)cc(C(F)(F)F)n2)CC1
InChIInChI=1S/C20H21F3N4O3S/c1-26-5-7-27(8-6-26)18(28)4-9-31-19-24-14(11-17(25-19)20(21,22)23)13-2-3-15-16(10-13)30-12-29-15/h2-3,10-11H,4-9,12H2,1H3/p+1
InChIKeyWFRULRBNPKEIQF-UHFFFAOYSA-O
MW455.48 g/mol
LogP1.73
Rot. Bonds5

About 3-[4-(1,3-benzodioxol-5-yl)-6-(trifluoromethyl)pyrimidin-2-yl]sulfanyl-1-(4-methylpiperazin-4-ium-1-yl)propan-1-one

3-[4-(1,3-benzodioxol-5-yl)-6-(trifluoromethyl)pyrimidin-2-yl]sulfanyl-1-(4-methylpiperazin-4-ium-1-yl)propan-1-one (PubChem CID 6972074) has the molecular formula C20H22F3N4O3S+ and a molecular weight of 455.48 g/mol. Its IUPAC name is 3-[4-(1,3-benzodioxol-5-yl)-6-(trifluoromethyl)pyrimidin-2-yl]sulfanyl-1-(4-methylpiperazin-4-ium-1-yl)propan-1-one.

Molecular Properties

Compound Name3-[4-(1,3-benzodioxol-5-yl)-6-(trifluoromethyl)pyrimidin-2-yl]sulfanyl-1-(4-methylpiperazin-4-ium-1-yl)propan-1-one
PubChem CID6972074
Molecular FormulaC20H22F3N4O3S+
Molecular Weight455.48 g/mol
Exact Mass455.14
IUPAC Name3-[4-(1,3-benzodioxol-5-yl)-6-(trifluoromethyl)pyrimidin-2-yl]sulfanyl-1-(4-methylpiperazin-4-ium-1-yl)propan-1-one
SMILESC[NH+]1CCN(C(=O)CCSc2nc(-c3ccc4c(c3)OCO4)cc(C(F)(F)F)n2)CC1
InChIInChI=1S/C20H21F3N4O3S/c1-26-5-7-27(8-6-26)18(28)4-9-31-19-24-14(11-17(25-19)20(21,22)23)13-2-3-15-16(10-13)30-12-29-15/h2-3,10-11H,4-9,12H2,1H3/p+1
InChIKeyWFRULRBNPKEIQF-UHFFFAOYSA-O
XLogP1.73
TPSA68.99 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500455.48
LogP ≤ 51.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 3-[4-(1,3-benzodioxol-5-yl)-6-(trifluoromethyl)pyrimidin-2-yl]sulfanyl-1-(4-methylpiperazin-4-ium-1-yl)propan-1-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

3-[4-(1,3-benzodioxol-5-yl)-6-(trifluoromethyl)pyrimidin-2-yl]sulfanyl-1-(2,4-dimethylpiperidin-1-yl)propan-1-one
CID 3148310
3-[4-(4-methoxyphenyl)-6-(trifluoromethyl)pyrimidin-2-yl]sulfanyl-1-morpholin-4-ylpropan-1-one
CID 645050
3-[4-(1,3-benzodioxol-5-yl)-6-(trifluoromethyl)pyrimidin-2-yl]sulfanyl-N-(2-methylsulfanylphenyl)propanamide
CID 1166262
3-[4-(1,3-benzodioxol-5-yl)-6-(trifluoromethyl)pyrimidin-2-yl]sulfanyl-N-[(4-methoxyphenyl)methyl]propanamide
CID 1166175
3-[4-(1,3-benzodioxol-5-yl)-6-(trifluoromethyl)pyrimidin-2-yl]sulfanyl-N-[(1-ethyl-5-methylpyrazol-4-yl)methyl]propanamide
CID 1166270
[5-(1,3-benzodioxol-5-yl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-3-yl]-(4-methylpiperazin-4-ium-1-yl)methanone
CID 6969266
1-(azepan-1-yl)-2-[4-(4-fluorophenyl)-6-(trifluoromethyl)pyrimidin-2-yl]sulfanylethanone
CID 1146196
1-(4-ethylpiperazin-4-ium-1-yl)-2-[4-thiophen-2-yl-6-(trifluoromethyl)pyrimidin-2-yl]sulfanylethanone
CID 7462100
2-[4-(4-fluorophenyl)-6-(trifluoromethyl)pyrimidin-2-yl]sulfanyl-1-(4-phenylpiperazin-1-yl)ethanone
CID 1146190
N-(1,3-benzodioxol-5-yl)-2-[4-phenyl-6-(trifluoromethyl)pyrimidin-2-yl]sulfanylpropanamide
CID 3145620
1-[4-(2-methoxyphenyl)piperazin-1-yl]-2-[4-phenyl-6-(trifluoromethyl)pyrimidin-2-yl]sulfanylethanone
CID 3143650
1-(4-benzylpiperazin-1-yl)-2-[4-(4-fluorophenyl)-6-(trifluoromethyl)pyrimidin-2-yl]sulfanylethanone
CID 1146207

Frequently Asked Questions

What is the IUPAC name of 3-[4-(1,3-benzodioxol-5-yl)-6-(trifluoromethyl)pyrimidin-2-yl]sulfanyl-1-(4-methylpiperazin-4-ium-1-yl)propan-1-one?
The IUPAC name of 3-[4-(1,3-benzodioxol-5-yl)-6-(trifluoromethyl)pyrimidin-2-yl]sulfanyl-1-(4-methylpiperazin-4-ium-1-yl)propan-1-one (CID 6972074) is 3-[4-(1,3-benzodioxol-5-yl)-6-(trifluoromethyl)pyrimidin-2-yl]sulfanyl-1-(4-methylpiperazin-4-ium-1-yl)propan-1-one.
What is the SMILES notation for 3-[4-(1,3-benzodioxol-5-yl)-6-(trifluoromethyl)pyrimidin-2-yl]sulfanyl-1-(4-methylpiperazin-4-ium-1-yl)propan-1-one?
The canonical SMILES for 3-[4-(1,3-benzodioxol-5-yl)-6-(trifluoromethyl)pyrimidin-2-yl]sulfanyl-1-(4-methylpiperazin-4-ium-1-yl)propan-1-one is C[NH+]1CCN(C(=O)CCSc2nc(-c3ccc4c(c3)OCO4)cc(C(F)(F)F)n2)CC1.
What is the InChIKey of 3-[4-(1,3-benzodioxol-5-yl)-6-(trifluoromethyl)pyrimidin-2-yl]sulfanyl-1-(4-methylpiperazin-4-ium-1-yl)propan-1-one?
The InChIKey is WFRULRBNPKEIQF-UHFFFAOYSA-O. The full InChI is InChI=1S/C20H21F3N4O3S/c1-26-5-7-27(8-6-26)18(28)4-9-31-19-24-14(11-17(25-19)20(21,22)23)13-2-3-15-16(10-13)30-12-29-15/h2-3,10-11H,4-9,12H2,1H3/p+1.
What are the key properties of 3-[4-(1,3-benzodioxol-5-yl)-6-(trifluoromethyl)pyrimidin-2-yl]sulfanyl-1-(4-methylpiperazin-4-ium-1-yl)propan-1-one?
3-[4-(1,3-benzodioxol-5-yl)-6-(trifluoromethyl)pyrimidin-2-yl]sulfanyl-1-(4-methylpiperazin-4-ium-1-yl)propan-1-one has a molecular weight of 455.48 g/mol, XLogP of 1.73, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(1,3-benzodioxol-5-yl)-6-(trifluoromethyl)pyrimidin-2-yl]sulfanyl-1-(4-methylpiperazin-4-ium-1-yl)propan-1-one is sourced from PubChem (CID 6972074), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).