ethyl 2,5-dimethyl-4-(pyridin-2-ylmethylamino)thieno[2,3-d]pyrimidine-6-carboxylate

C17H18N4O2S — CID 2371915

IUPACethyl 2,5-dimethyl-4-(pyridin-2-ylmethylamino)thieno[2,3-d]pyrimidine-6-carboxylate
SMILESCCOC(=O)c1sc2nc(C)nc(NCc3ccccn3)c2c1C
InChIInChI=1S/C17H18N4O2S/c1-4-23-17(22)14-10(2)13-15(20-11(3)21-16(13)24-14)19-9-12-7-5-6-8-18-12/h5-8H,4,9H2,1-3H3,(H,19,20,21)
InChIKeyKSAIOWHGZNJWST-UHFFFAOYSA-N
MW342.42 g/mol
LogP3.49
Rot. Bonds5

About ethyl 2,5-dimethyl-4-(pyridin-2-ylmethylamino)thieno[2,3-d]pyrimidine-6-carboxylate

ethyl 2,5-dimethyl-4-(pyridin-2-ylmethylamino)thieno[2,3-d]pyrimidine-6-carboxylate (PubChem CID 2371915) has the molecular formula C17H18N4O2S and a molecular weight of 342.42 g/mol. Its IUPAC name is ethyl 2,5-dimethyl-4-(pyridin-2-ylmethylamino)thieno[2,3-d]pyrimidine-6-carboxylate.

Molecular Properties

Compound Nameethyl 2,5-dimethyl-4-(pyridin-2-ylmethylamino)thieno[2,3-d]pyrimidine-6-carboxylate
PubChem CID2371915
Molecular FormulaC17H18N4O2S
Molecular Weight342.42 g/mol
Exact Mass342.12
IUPAC Nameethyl 2,5-dimethyl-4-(pyridin-2-ylmethylamino)thieno[2,3-d]pyrimidine-6-carboxylate
SMILESCCOC(=O)c1sc2nc(C)nc(NCc3ccccn3)c2c1C
InChIInChI=1S/C17H18N4O2S/c1-4-23-17(22)14-10(2)13-15(20-11(3)21-16(13)24-14)19-9-12-7-5-6-8-18-12/h5-8H,4,9H2,1-3H3,(H,19,20,21)
InChIKeyKSAIOWHGZNJWST-UHFFFAOYSA-N
XLogP3.49
TPSA77.00 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.42
LogP ≤ 53.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of ethyl 2,5-dimethyl-4-(pyridin-2-ylmethylamino)thieno[2,3-d]pyrimidine-6-carboxylate?
The IUPAC name of ethyl 2,5-dimethyl-4-(pyridin-2-ylmethylamino)thieno[2,3-d]pyrimidine-6-carboxylate (CID 2371915) is ethyl 2,5-dimethyl-4-(pyridin-2-ylmethylamino)thieno[2,3-d]pyrimidine-6-carboxylate.
What is the SMILES notation for ethyl 2,5-dimethyl-4-(pyridin-2-ylmethylamino)thieno[2,3-d]pyrimidine-6-carboxylate?
The canonical SMILES for ethyl 2,5-dimethyl-4-(pyridin-2-ylmethylamino)thieno[2,3-d]pyrimidine-6-carboxylate is CCOC(=O)c1sc2nc(C)nc(NCc3ccccn3)c2c1C.
What is the InChIKey of ethyl 2,5-dimethyl-4-(pyridin-2-ylmethylamino)thieno[2,3-d]pyrimidine-6-carboxylate?
The InChIKey is KSAIOWHGZNJWST-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18N4O2S/c1-4-23-17(22)14-10(2)13-15(20-11(3)21-16(13)24-14)19-9-12-7-5-6-8-18-12/h5-8H,4,9H2,1-3H3,(H,19,20,21).
What are the key properties of ethyl 2,5-dimethyl-4-(pyridin-2-ylmethylamino)thieno[2,3-d]pyrimidine-6-carboxylate?
ethyl 2,5-dimethyl-4-(pyridin-2-ylmethylamino)thieno[2,3-d]pyrimidine-6-carboxylate has a molecular weight of 342.42 g/mol, XLogP of 3.49, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2,5-dimethyl-4-(pyridin-2-ylmethylamino)thieno[2,3-d]pyrimidine-6-carboxylate is sourced from PubChem (CID 2371915), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).