2-[[5,6-dimethyl-2-(piperidin-1-ium-1-ylmethyl)thieno[2,3-d]pyrimidin-4-yl]amino]ethyl-dimethylazanium

C18H31N5S+2 — CID 2093341

IUPAC2-[[5,6-dimethyl-2-(piperidin-1-ium-1-ylmethyl)thieno[2,3-d]pyrimidin-4-yl]amino]ethyl-dimethylazanium
SMILESCc1sc2nc(C[NH+]3CCCCC3)nc(NCC[NH+](C)C)c2c1C
InChIInChI=1S/C18H29N5S/c1-13-14(2)24-18-16(13)17(19-8-11-22(3)4)20-15(21-18)12-23-9-6-5-7-10-23/h5-12H2,1-4H3,(H,19,20,21)/p+2
InChIKeyJXMKPCIVEJPUSO-UHFFFAOYSA-P
MW349.55 g/mol
LogP0.43
Rot. Bonds6

About 2-[[5,6-dimethyl-2-(piperidin-1-ium-1-ylmethyl)thieno[2,3-d]pyrimidin-4-yl]amino]ethyl-dimethylazanium

2-[[5,6-dimethyl-2-(piperidin-1-ium-1-ylmethyl)thieno[2,3-d]pyrimidin-4-yl]amino]ethyl-dimethylazanium (PubChem CID 2093341) has the molecular formula C18H31N5S+2 and a molecular weight of 349.55 g/mol. Its IUPAC name is 2-[[5,6-dimethyl-2-(piperidin-1-ium-1-ylmethyl)thieno[2,3-d]pyrimidin-4-yl]amino]ethyl-dimethylazanium.

Molecular Properties

Compound Name2-[[5,6-dimethyl-2-(piperidin-1-ium-1-ylmethyl)thieno[2,3-d]pyrimidin-4-yl]amino]ethyl-dimethylazanium
PubChem CID2093341
Molecular FormulaC18H31N5S+2
Molecular Weight349.55 g/mol
Exact Mass349.23
IUPAC Name2-[[5,6-dimethyl-2-(piperidin-1-ium-1-ylmethyl)thieno[2,3-d]pyrimidin-4-yl]amino]ethyl-dimethylazanium
SMILESCc1sc2nc(C[NH+]3CCCCC3)nc(NCC[NH+](C)C)c2c1C
InChIInChI=1S/C18H29N5S/c1-13-14(2)24-18-16(13)17(19-8-11-22(3)4)20-15(21-18)12-23-9-6-5-7-10-23/h5-12H2,1-4H3,(H,19,20,21)/p+2
InChIKeyJXMKPCIVEJPUSO-UHFFFAOYSA-P
XLogP0.43
TPSA46.69 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.55
LogP ≤ 50.43
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Analyze 2-[[5,6-dimethyl-2-(piperidin-1-ium-1-ylmethyl)thieno[2,3-d]pyrimidin-4-yl]amino]ethyl-dimethylazanium with MolForge

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Related Compounds

4-chloro-5,6-dimethyl-2-(piperidin-1-ium-1-ylmethyl)thieno[2,3-d]pyrimidine
CID 2412396
N-[5,6-dimethyl-2-(pyrrolidin-1-ium-1-ylmethyl)thieno[2,3-d]pyrimidin-4-yl]-4-methylbenzenesulfonamide
CID 9318847
N-[(2R)-2-(4-fluorophenyl)-2-morpholin-4-ium-4-ylethyl]-5,6-dimethyl-2-(pyrrolidin-1-ium-1-ylmethyl)thieno[2,3-d]pyrimidin-4-amine
CID 2553400
2-[(5,6-dimethyl-2-thiophen-2-ylthieno[2,3-d]pyrimidin-4-yl)amino]ethyl-dimethylazanium
CID 7872960
N-(2-ethyl-5,6-dimethylthieno[2,3-d]pyrimidin-4-yl)-N',N'-dimethylethane-1,2-diamine
CID 91965470
N-butyl-2-ethyl-5,6-dimethylthieno[2,3-d]pyrimidin-4-amine
CID 91965462
[5,6-dimethyl-4-(propylamino)thieno[2,3-d]pyrimidin-2-yl]methanol
CID 62194832
N-[(3-chlorophenyl)methyl]-5,6-dimethyl-2-(morpholin-4-ium-4-ylmethyl)thieno[2,3-d]pyrimidin-4-amine
CID 9281609
N-(4-fluorophenyl)-5,6-dimethyl-2-(morpholin-4-ium-4-ylmethyl)thieno[2,3-d]pyrimidin-4-amine
CID 9212139
5,6-dimethyl-2-(2-methylpropyl)-N-propylthieno[2,3-d]pyrimidin-4-amine
CID 63485014
2-[(2-chloro-5,6-dimethylthieno[2,3-d]pyrimidin-4-yl)amino]ethanol
CID 82066585
5,6-dimethyl-2-(methylsulfonylmethyl)-N-propylthieno[2,3-d]pyrimidin-4-amine
CID 62475269

Frequently Asked Questions

What is the IUPAC name of 2-[[5,6-dimethyl-2-(piperidin-1-ium-1-ylmethyl)thieno[2,3-d]pyrimidin-4-yl]amino]ethyl-dimethylazanium?
The IUPAC name of 2-[[5,6-dimethyl-2-(piperidin-1-ium-1-ylmethyl)thieno[2,3-d]pyrimidin-4-yl]amino]ethyl-dimethylazanium (CID 2093341) is 2-[[5,6-dimethyl-2-(piperidin-1-ium-1-ylmethyl)thieno[2,3-d]pyrimidin-4-yl]amino]ethyl-dimethylazanium.
What is the SMILES notation for 2-[[5,6-dimethyl-2-(piperidin-1-ium-1-ylmethyl)thieno[2,3-d]pyrimidin-4-yl]amino]ethyl-dimethylazanium?
The canonical SMILES for 2-[[5,6-dimethyl-2-(piperidin-1-ium-1-ylmethyl)thieno[2,3-d]pyrimidin-4-yl]amino]ethyl-dimethylazanium is Cc1sc2nc(C[NH+]3CCCCC3)nc(NCC[NH+](C)C)c2c1C.
What is the InChIKey of 2-[[5,6-dimethyl-2-(piperidin-1-ium-1-ylmethyl)thieno[2,3-d]pyrimidin-4-yl]amino]ethyl-dimethylazanium?
The InChIKey is JXMKPCIVEJPUSO-UHFFFAOYSA-P. The full InChI is InChI=1S/C18H29N5S/c1-13-14(2)24-18-16(13)17(19-8-11-22(3)4)20-15(21-18)12-23-9-6-5-7-10-23/h5-12H2,1-4H3,(H,19,20,21)/p+2.
What are the key properties of 2-[[5,6-dimethyl-2-(piperidin-1-ium-1-ylmethyl)thieno[2,3-d]pyrimidin-4-yl]amino]ethyl-dimethylazanium?
2-[[5,6-dimethyl-2-(piperidin-1-ium-1-ylmethyl)thieno[2,3-d]pyrimidin-4-yl]amino]ethyl-dimethylazanium has a molecular weight of 349.55 g/mol, XLogP of 0.43, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[5,6-dimethyl-2-(piperidin-1-ium-1-ylmethyl)thieno[2,3-d]pyrimidin-4-yl]amino]ethyl-dimethylazanium is sourced from PubChem (CID 2093341), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).