4-(4-ethylpiperazin-4-ium-1-yl)-5,6-dimethyl-2-(phenylsulfanylmethyl)thieno[2,3-d]pyrimidine

C21H27N4S2+ — CID 9211428

IUPAC4-(4-ethylpiperazin-4-ium-1-yl)-5,6-dimethyl-2-(phenylsulfanylmethyl)thieno[2,3-d]pyrimidine
SMILESCC[NH+]1CCN(c2nc(CSc3ccccc3)nc3sc(C)c(C)c23)CC1
InChIInChI=1S/C21H26N4S2/c1-4-24-10-12-25(13-11-24)20-19-15(2)16(3)27-21(19)23-18(22-20)14-26-17-8-6-5-7-9-17/h5-9H,4,10-14H2,1-3H3/p+1
InChIKeyDPTKNHSOFQVASG-UHFFFAOYSA-O
MW399.61 g/mol
LogP3.33
Rot. Bonds5

About 4-(4-ethylpiperazin-4-ium-1-yl)-5,6-dimethyl-2-(phenylsulfanylmethyl)thieno[2,3-d]pyrimidine

4-(4-ethylpiperazin-4-ium-1-yl)-5,6-dimethyl-2-(phenylsulfanylmethyl)thieno[2,3-d]pyrimidine (PubChem CID 9211428) has the molecular formula C21H27N4S2+ and a molecular weight of 399.61 g/mol. Its IUPAC name is 4-(4-ethylpiperazin-4-ium-1-yl)-5,6-dimethyl-2-(phenylsulfanylmethyl)thieno[2,3-d]pyrimidine.

Molecular Properties

Compound Name4-(4-ethylpiperazin-4-ium-1-yl)-5,6-dimethyl-2-(phenylsulfanylmethyl)thieno[2,3-d]pyrimidine
PubChem CID9211428
Molecular FormulaC21H27N4S2+
Molecular Weight399.61 g/mol
Exact Mass399.17
IUPAC Name4-(4-ethylpiperazin-4-ium-1-yl)-5,6-dimethyl-2-(phenylsulfanylmethyl)thieno[2,3-d]pyrimidine
SMILESCC[NH+]1CCN(c2nc(CSc3ccccc3)nc3sc(C)c(C)c23)CC1
InChIInChI=1S/C21H26N4S2/c1-4-24-10-12-25(13-11-24)20-19-15(2)16(3)27-21(19)23-18(22-20)14-26-17-8-6-5-7-9-17/h5-9H,4,10-14H2,1-3H3/p+1
InChIKeyDPTKNHSOFQVASG-UHFFFAOYSA-O
XLogP3.33
TPSA33.46 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.61
LogP ≤ 53.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 4-(4-ethylpiperazin-4-ium-1-yl)-5,6-dimethyl-2-(phenylsulfanylmethyl)thieno[2,3-d]pyrimidine with MolForge

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Related Compounds

12-(4-methyl-1,4-diazepan-4-ium-1-yl)-10-(phenylsulfanylmethyl)-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraene
CID 9311465
2-benzyl-5,6-dimethyl-4-pyrrolidin-1-ylthieno[2,3-d]pyrimidine
CID 4083738
2-benzyl-4-[4-(4,6-dimethylpyrimidin-2-yl)piperazin-1-yl]-5,6-dimethylthieno[2,3-d]pyrimidine
CID 91964710
4-[5,6-dimethyl-2-(morpholin-4-ium-4-ylmethyl)thieno[2,3-d]pyrimidin-4-yl]morpholine
CID 2125585
5,6-dimethyl-2-(phenylsulfanylmethyl)-N-(pyridin-3-ylmethyl)thieno[2,3-d]pyrimidin-4-amine
CID 9266914
N-[[5,6-dimethyl-4-(4-pyridin-2-ylpiperazin-1-yl)thieno[2,3-d]pyrimidin-2-yl]methyl]-N-ethylethanamine
CID 9311061
3-[[5,6-dimethyl-2-(phenylsulfanylmethyl)thieno[2,3-d]pyrimidin-4-yl]amino]propan-1-ol
CID 9280410
5,6-dimethyl-2-(pyrrolidin-1-ylmethyl)-4-(4-thiophen-2-ylpiperazin-1-yl)thieno[2,3-d]pyrimidine
CID 167753965
2,3-bis(4-ethylpiperazin-4-ium-1-yl)quinoxaline
CID 3478937
2-chloro-1-[4-[5,6-dimethyl-2-(2-phenylethyl)thieno[2,3-d]pyrimidin-4-yl]piperazin-1-yl]propan-1-one
CID 42799722
4-chloro-2-[(2-chlorophenyl)sulfanylmethyl]-5,6-dimethylthieno[2,3-d]pyrimidine
CID 43146932
4-[4-(3-chloro-2-pyridinyl)piperazin-1-yl]-5,6-dimethyl-2-(pyrrolidin-1-ylmethyl)thieno[2,3-d]pyrimidine
CID 133274015

Frequently Asked Questions

What is the IUPAC name of 4-(4-ethylpiperazin-4-ium-1-yl)-5,6-dimethyl-2-(phenylsulfanylmethyl)thieno[2,3-d]pyrimidine?
The IUPAC name of 4-(4-ethylpiperazin-4-ium-1-yl)-5,6-dimethyl-2-(phenylsulfanylmethyl)thieno[2,3-d]pyrimidine (CID 9211428) is 4-(4-ethylpiperazin-4-ium-1-yl)-5,6-dimethyl-2-(phenylsulfanylmethyl)thieno[2,3-d]pyrimidine.
What is the SMILES notation for 4-(4-ethylpiperazin-4-ium-1-yl)-5,6-dimethyl-2-(phenylsulfanylmethyl)thieno[2,3-d]pyrimidine?
The canonical SMILES for 4-(4-ethylpiperazin-4-ium-1-yl)-5,6-dimethyl-2-(phenylsulfanylmethyl)thieno[2,3-d]pyrimidine is CC[NH+]1CCN(c2nc(CSc3ccccc3)nc3sc(C)c(C)c23)CC1.
What is the InChIKey of 4-(4-ethylpiperazin-4-ium-1-yl)-5,6-dimethyl-2-(phenylsulfanylmethyl)thieno[2,3-d]pyrimidine?
The InChIKey is DPTKNHSOFQVASG-UHFFFAOYSA-O. The full InChI is InChI=1S/C21H26N4S2/c1-4-24-10-12-25(13-11-24)20-19-15(2)16(3)27-21(19)23-18(22-20)14-26-17-8-6-5-7-9-17/h5-9H,4,10-14H2,1-3H3/p+1.
What are the key properties of 4-(4-ethylpiperazin-4-ium-1-yl)-5,6-dimethyl-2-(phenylsulfanylmethyl)thieno[2,3-d]pyrimidine?
4-(4-ethylpiperazin-4-ium-1-yl)-5,6-dimethyl-2-(phenylsulfanylmethyl)thieno[2,3-d]pyrimidine has a molecular weight of 399.61 g/mol, XLogP of 3.33, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-ethylpiperazin-4-ium-1-yl)-5,6-dimethyl-2-(phenylsulfanylmethyl)thieno[2,3-d]pyrimidine is sourced from PubChem (CID 9211428), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).