ethyl 4-[2-(2-aminoethyl)-5,6-dimethylthieno[2,3-d]pyrimidin-4-yl]piperazine-1-carboxylate

C17H25N5O2S — CID 50975995

IUPACethyl 4-[2-(2-aminoethyl)-5,6-dimethylthieno[2,3-d]pyrimidin-4-yl]piperazine-1-carboxylate
SMILESCCOC(=O)N1CCN(c2nc(CCN)nc3sc(C)c(C)c23)CC1
InChIInChI=1S/C17H25N5O2S/c1-4-24-17(23)22-9-7-21(8-10-22)15-14-11(2)12(3)25-16(14)20-13(19-15)5-6-18/h4-10,18H2,1-3H3
InChIKeyZIWPHUHDGXTNJK-UHFFFAOYSA-N
MW363.49 g/mol
LogP2.09
Rot. Bonds4

About ethyl 4-[2-(2-aminoethyl)-5,6-dimethylthieno[2,3-d]pyrimidin-4-yl]piperazine-1-carboxylate

ethyl 4-[2-(2-aminoethyl)-5,6-dimethylthieno[2,3-d]pyrimidin-4-yl]piperazine-1-carboxylate (PubChem CID 50975995) has the molecular formula C17H25N5O2S and a molecular weight of 363.49 g/mol. Its IUPAC name is ethyl 4-[2-(2-aminoethyl)-5,6-dimethylthieno[2,3-d]pyrimidin-4-yl]piperazine-1-carboxylate.

Molecular Properties

Compound Nameethyl 4-[2-(2-aminoethyl)-5,6-dimethylthieno[2,3-d]pyrimidin-4-yl]piperazine-1-carboxylate
PubChem CID50975995
Molecular FormulaC17H25N5O2S
Molecular Weight363.49 g/mol
Exact Mass363.17
IUPAC Nameethyl 4-[2-(2-aminoethyl)-5,6-dimethylthieno[2,3-d]pyrimidin-4-yl]piperazine-1-carboxylate
SMILESCCOC(=O)N1CCN(c2nc(CCN)nc3sc(C)c(C)c23)CC1
InChIInChI=1S/C17H25N5O2S/c1-4-24-17(23)22-9-7-21(8-10-22)15-14-11(2)12(3)25-16(14)20-13(19-15)5-6-18/h4-10,18H2,1-3H3
InChIKeyZIWPHUHDGXTNJK-UHFFFAOYSA-N
XLogP2.09
TPSA84.58 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.49
LogP ≤ 52.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of ethyl 4-[2-(2-aminoethyl)-5,6-dimethylthieno[2,3-d]pyrimidin-4-yl]piperazine-1-carboxylate?
The IUPAC name of ethyl 4-[2-(2-aminoethyl)-5,6-dimethylthieno[2,3-d]pyrimidin-4-yl]piperazine-1-carboxylate (CID 50975995) is ethyl 4-[2-(2-aminoethyl)-5,6-dimethylthieno[2,3-d]pyrimidin-4-yl]piperazine-1-carboxylate.
What is the SMILES notation for ethyl 4-[2-(2-aminoethyl)-5,6-dimethylthieno[2,3-d]pyrimidin-4-yl]piperazine-1-carboxylate?
The canonical SMILES for ethyl 4-[2-(2-aminoethyl)-5,6-dimethylthieno[2,3-d]pyrimidin-4-yl]piperazine-1-carboxylate is CCOC(=O)N1CCN(c2nc(CCN)nc3sc(C)c(C)c23)CC1.
What is the InChIKey of ethyl 4-[2-(2-aminoethyl)-5,6-dimethylthieno[2,3-d]pyrimidin-4-yl]piperazine-1-carboxylate?
The InChIKey is ZIWPHUHDGXTNJK-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H25N5O2S/c1-4-24-17(23)22-9-7-21(8-10-22)15-14-11(2)12(3)25-16(14)20-13(19-15)5-6-18/h4-10,18H2,1-3H3.
What are the key properties of ethyl 4-[2-(2-aminoethyl)-5,6-dimethylthieno[2,3-d]pyrimidin-4-yl]piperazine-1-carboxylate?
ethyl 4-[2-(2-aminoethyl)-5,6-dimethylthieno[2,3-d]pyrimidin-4-yl]piperazine-1-carboxylate has a molecular weight of 363.49 g/mol, XLogP of 2.09, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[2-(2-aminoethyl)-5,6-dimethylthieno[2,3-d]pyrimidin-4-yl]piperazine-1-carboxylate is sourced from PubChem (CID 50975995), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).