3-(4,6-dimethyl-2-methylsulfanylpyrimidin-5-yl)-1-[4-(2-methylsulfonylethyl)piperazin-1-yl]propan-1-one

C17H28N4O3S2 — CID 56544815

IUPAC3-(4,6-dimethyl-2-methylsulfanylpyrimidin-5-yl)-1-[4-(2-methylsulfonylethyl)piperazin-1-yl]propan-1-one
SMILESCSc1nc(C)c(CCC(=O)N2CCN(CCS(C)(=O)=O)CC2)c(C)n1
InChIInChI=1S/C17H28N4O3S2/c1-13-15(14(2)19-17(18-13)25-3)5-6-16(22)21-9-7-20(8-10-21)11-12-26(4,23)24/h5-12H2,1-4H3
InChIKeyWDQLXJWMQMVBIX-UHFFFAOYSA-N
MW400.57 g/mol
LogP0.94
Rot. Bonds7

About 3-(4,6-dimethyl-2-methylsulfanylpyrimidin-5-yl)-1-[4-(2-methylsulfonylethyl)piperazin-1-yl]propan-1-one

3-(4,6-dimethyl-2-methylsulfanylpyrimidin-5-yl)-1-[4-(2-methylsulfonylethyl)piperazin-1-yl]propan-1-one (PubChem CID 56544815) has the molecular formula C17H28N4O3S2 and a molecular weight of 400.57 g/mol. Its IUPAC name is 3-(4,6-dimethyl-2-methylsulfanylpyrimidin-5-yl)-1-[4-(2-methylsulfonylethyl)piperazin-1-yl]propan-1-one.

Molecular Properties

Compound Name3-(4,6-dimethyl-2-methylsulfanylpyrimidin-5-yl)-1-[4-(2-methylsulfonylethyl)piperazin-1-yl]propan-1-one
PubChem CID56544815
Molecular FormulaC17H28N4O3S2
Molecular Weight400.57 g/mol
Exact Mass400.16
IUPAC Name3-(4,6-dimethyl-2-methylsulfanylpyrimidin-5-yl)-1-[4-(2-methylsulfonylethyl)piperazin-1-yl]propan-1-one
SMILESCSc1nc(C)c(CCC(=O)N2CCN(CCS(C)(=O)=O)CC2)c(C)n1
InChIInChI=1S/C17H28N4O3S2/c1-13-15(14(2)19-17(18-13)25-3)5-6-16(22)21-9-7-20(8-10-21)11-12-26(4,23)24/h5-12H2,1-4H3
InChIKeyWDQLXJWMQMVBIX-UHFFFAOYSA-N
XLogP0.94
TPSA83.47 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.57
LogP ≤ 50.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze 3-(4,6-dimethyl-2-methylsulfanylpyrimidin-5-yl)-1-[4-(2-methylsulfonylethyl)piperazin-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

N-[1-[3-(4,6-dimethyl-2-methylsulfanylpyrimidin-5-yl)propanoyl]piperidin-4-yl]methanesulfonamide
CID 55492361
3-(4,6-dimethyl-2-methylsulfanylpyrimidin-5-yl)-1-[4-(thiophene-2-carbonyl)piperazin-1-yl]propan-1-one
CID 9476800
3-(4,6-dimethyl-2-methylsulfanylpyrimidin-5-yl)-N-(3-piperidin-1-ylpropyl)propanamide
CID 30540760
6-[3-(4,6-dimethyl-2-methylsulfanylpyrimidin-5-yl)propanoyl]-6-azaspiro[2.5]octane-2-carboxylic acid
CID 119137382
1-(4-benzylpiperazin-4-ium-1-yl)-3-(4,6-dimethyl-2-methylsulfanylpyrimidin-5-yl)propan-1-one
CID 9041735
3-(4,6-dimethyl-2-methylsulfanylpyrimidin-5-yl)-1-(1,4-dioxa-7-azaspiro[4.4]nonan-7-yl)propan-1-one
CID 99773865
ethyl 4-[2-[3-(4,6-dimethyl-2-methylsulfanylpyrimidin-5-yl)propanoyloxy]acetyl]piperazine-1-carboxylate
CID 8531548
(3S)-1-[3-(4,6-dimethyl-2-methylsulfanylpyrimidin-5-yl)propanoyl]piperidine-3-carboxylic acid
CID 119137297
3-(4,6-dimethyl-2-methylsulfanylpyrimidin-5-yl)-1-(4-thieno[2,3-d]pyrimidin-4-ylpiperazin-1-yl)propan-1-one
CID 112813406
3-(5,7-dimethyl-2-methylsulfanyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)-1-[4-(2-oxo-2-piperidin-1-ylethyl)piperazin-1-yl]propan-1-one
CID 30337194
3-(4,6-dimethyl-2-methylsulfanylpyrimidin-5-yl)-N-[2-(4-pyrimidin-2-ylpiperazin-1-yl)ethyl]propanamide
CID 55933326
5-[3-(4-ethylpiperazin-1-yl)-3-oxopropyl]-4-methyl-2-methylsulfanyl-1H-pyrimidin-6-one
CID 137284817

Frequently Asked Questions

What is the IUPAC name of 3-(4,6-dimethyl-2-methylsulfanylpyrimidin-5-yl)-1-[4-(2-methylsulfonylethyl)piperazin-1-yl]propan-1-one?
The IUPAC name of 3-(4,6-dimethyl-2-methylsulfanylpyrimidin-5-yl)-1-[4-(2-methylsulfonylethyl)piperazin-1-yl]propan-1-one (CID 56544815) is 3-(4,6-dimethyl-2-methylsulfanylpyrimidin-5-yl)-1-[4-(2-methylsulfonylethyl)piperazin-1-yl]propan-1-one.
What is the SMILES notation for 3-(4,6-dimethyl-2-methylsulfanylpyrimidin-5-yl)-1-[4-(2-methylsulfonylethyl)piperazin-1-yl]propan-1-one?
The canonical SMILES for 3-(4,6-dimethyl-2-methylsulfanylpyrimidin-5-yl)-1-[4-(2-methylsulfonylethyl)piperazin-1-yl]propan-1-one is CSc1nc(C)c(CCC(=O)N2CCN(CCS(C)(=O)=O)CC2)c(C)n1.
What is the InChIKey of 3-(4,6-dimethyl-2-methylsulfanylpyrimidin-5-yl)-1-[4-(2-methylsulfonylethyl)piperazin-1-yl]propan-1-one?
The InChIKey is WDQLXJWMQMVBIX-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H28N4O3S2/c1-13-15(14(2)19-17(18-13)25-3)5-6-16(22)21-9-7-20(8-10-21)11-12-26(4,23)24/h5-12H2,1-4H3.
What are the key properties of 3-(4,6-dimethyl-2-methylsulfanylpyrimidin-5-yl)-1-[4-(2-methylsulfonylethyl)piperazin-1-yl]propan-1-one?
3-(4,6-dimethyl-2-methylsulfanylpyrimidin-5-yl)-1-[4-(2-methylsulfonylethyl)piperazin-1-yl]propan-1-one has a molecular weight of 400.57 g/mol, XLogP of 0.94, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4,6-dimethyl-2-methylsulfanylpyrimidin-5-yl)-1-[4-(2-methylsulfonylethyl)piperazin-1-yl]propan-1-one is sourced from PubChem (CID 56544815), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).