5,6-dimethyl-3-[2-oxo-2-(4-propylpiperazin-4-ium-1-yl)ethyl]thieno[2,3-d]pyrimidin-4-one

C17H25N4O2S+ — CID 4613780

IUPAC5,6-dimethyl-3-[2-oxo-2-(4-propylpiperazin-4-ium-1-yl)ethyl]thieno[2,3-d]pyrimidin-4-one
SMILESCCC[NH+]1CCN(C(=O)Cn2cnc3sc(C)c(C)c3c2=O)CC1
InChIInChI=1S/C17H24N4O2S/c1-4-5-19-6-8-20(9-7-19)14(22)10-21-11-18-16-15(17(21)23)12(2)13(3)24-16/h11H,4-10H2,1-3H3/p+1
InChIKeyNNQZILJBFVQGFO-UHFFFAOYSA-O
MW349.48 g/mol
LogP0.21
Rot. Bonds4

About 5,6-dimethyl-3-[2-oxo-2-(4-propylpiperazin-4-ium-1-yl)ethyl]thieno[2,3-d]pyrimidin-4-one

5,6-dimethyl-3-[2-oxo-2-(4-propylpiperazin-4-ium-1-yl)ethyl]thieno[2,3-d]pyrimidin-4-one (PubChem CID 4613780) has the molecular formula C17H25N4O2S+ and a molecular weight of 349.48 g/mol. Its IUPAC name is 5,6-dimethyl-3-[2-oxo-2-(4-propylpiperazin-4-ium-1-yl)ethyl]thieno[2,3-d]pyrimidin-4-one.

Molecular Properties

Compound Name5,6-dimethyl-3-[2-oxo-2-(4-propylpiperazin-4-ium-1-yl)ethyl]thieno[2,3-d]pyrimidin-4-one
PubChem CID4613780
Molecular FormulaC17H25N4O2S+
Molecular Weight349.48 g/mol
Exact Mass349.17
IUPAC Name5,6-dimethyl-3-[2-oxo-2-(4-propylpiperazin-4-ium-1-yl)ethyl]thieno[2,3-d]pyrimidin-4-one
SMILESCCC[NH+]1CCN(C(=O)Cn2cnc3sc(C)c(C)c3c2=O)CC1
InChIInChI=1S/C17H24N4O2S/c1-4-5-19-6-8-20(9-7-19)14(22)10-21-11-18-16-15(17(21)23)12(2)13(3)24-16/h11H,4-10H2,1-3H3/p+1
InChIKeyNNQZILJBFVQGFO-UHFFFAOYSA-O
XLogP0.21
TPSA59.64 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.48
LogP ≤ 50.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

5,6-dimethyl-3-[2-oxo-2-(4-pyrimidin-2-ylpiperazin-1-yl)ethyl]thieno[2,3-d]pyrimidin-4-one
CID 8576725
(2-oxo-2-pyrrolidin-1-ylethyl) 2-(5,6-dimethyl-4-oxothieno[2,3-d]pyrimidin-3-yl)acetate
CID 7939727
3-[2-[3-(aminomethyl)-3-methylpyrrolidin-1-yl]-2-oxoethyl]-5,6-dimethylthieno[2,3-d]pyrimidin-4-one
CID 120806781
3-[2-[4-(2,5-difluorophenyl)sulfonylpiperazin-1-yl]-2-oxoethyl]-5,6-dimethylthieno[2,3-d]pyrimidin-4-one
CID 41275065
3-[2-(4-ethylpiperazin-4-ium-1-yl)-2-oxoethyl]-6-methylthieno[2,3-d]pyrimidin-4-one
CID 3649165
5,6-dimethyl-3-[2-[(2R)-2-methylpiperidin-1-yl]-2-oxoethyl]thieno[2,3-d]pyrimidin-4-one
CID 6938222
5,6-dimethyl-3-[2-oxo-2-(3-piperazin-1-ylpyrrolidin-1-yl)ethyl]thieno[2,3-d]pyrimidin-4-one
CID 120997100
ethyl 5-methyl-4-oxo-3-(2-oxo-2-piperidin-1-ylethyl)thieno[2,3-d]pyrimidine-6-carboxylate
CID 1078234
3-[[4-hydroxy-1-(2-oxo-2-pyrrolidin-1-ylethyl)piperidin-4-yl]methyl]-5,6-dimethylthieno[2,3-d]pyrimidin-4-one
CID 92598138
3-[3-(4-hydroxypiperidin-1-yl)-3-oxopropyl]-5,6-dimethylthieno[2,3-d]pyrimidin-4-one
CID 110883968
5,6-dimethyl-3-[3-(4-methylpiperidin-1-yl)-3-oxopropyl]thieno[2,3-d]pyrimidin-4-one
CID 18148112
3-(2-cyclopentyl-2-oxoethyl)-5,6-dimethylthieno[2,3-d]pyrimidin-4-one
CID 115648591

Frequently Asked Questions

What is the IUPAC name of 5,6-dimethyl-3-[2-oxo-2-(4-propylpiperazin-4-ium-1-yl)ethyl]thieno[2,3-d]pyrimidin-4-one?
The IUPAC name of 5,6-dimethyl-3-[2-oxo-2-(4-propylpiperazin-4-ium-1-yl)ethyl]thieno[2,3-d]pyrimidin-4-one (CID 4613780) is 5,6-dimethyl-3-[2-oxo-2-(4-propylpiperazin-4-ium-1-yl)ethyl]thieno[2,3-d]pyrimidin-4-one.
What is the SMILES notation for 5,6-dimethyl-3-[2-oxo-2-(4-propylpiperazin-4-ium-1-yl)ethyl]thieno[2,3-d]pyrimidin-4-one?
The canonical SMILES for 5,6-dimethyl-3-[2-oxo-2-(4-propylpiperazin-4-ium-1-yl)ethyl]thieno[2,3-d]pyrimidin-4-one is CCC[NH+]1CCN(C(=O)Cn2cnc3sc(C)c(C)c3c2=O)CC1.
What is the InChIKey of 5,6-dimethyl-3-[2-oxo-2-(4-propylpiperazin-4-ium-1-yl)ethyl]thieno[2,3-d]pyrimidin-4-one?
The InChIKey is NNQZILJBFVQGFO-UHFFFAOYSA-O. The full InChI is InChI=1S/C17H24N4O2S/c1-4-5-19-6-8-20(9-7-19)14(22)10-21-11-18-16-15(17(21)23)12(2)13(3)24-16/h11H,4-10H2,1-3H3/p+1.
What are the key properties of 5,6-dimethyl-3-[2-oxo-2-(4-propylpiperazin-4-ium-1-yl)ethyl]thieno[2,3-d]pyrimidin-4-one?
5,6-dimethyl-3-[2-oxo-2-(4-propylpiperazin-4-ium-1-yl)ethyl]thieno[2,3-d]pyrimidin-4-one has a molecular weight of 349.48 g/mol, XLogP of 0.21, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5,6-dimethyl-3-[2-oxo-2-(4-propylpiperazin-4-ium-1-yl)ethyl]thieno[2,3-d]pyrimidin-4-one is sourced from PubChem (CID 4613780), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).