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

C18H20N4O2S — CID 2432977

IUPACethyl 2,5-dimethyl-4-(2-pyridin-2-ylethylamino)thieno[2,3-d]pyrimidine-6-carboxylate
SMILESCCOC(=O)c1sc2nc(C)nc(NCCc3ccccn3)c2c1C
InChIInChI=1S/C18H20N4O2S/c1-4-24-18(23)15-11(2)14-16(21-12(3)22-17(14)25-15)20-10-8-13-7-5-6-9-19-13/h5-7,9H,4,8,10H2,1-3H3,(H,20,21,22)
InChIKeyNXAVVJUNYNELPG-UHFFFAOYSA-N
MW356.45 g/mol
LogP3.53
Rot. Bonds6

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

ethyl 2,5-dimethyl-4-(2-pyridin-2-ylethylamino)thieno[2,3-d]pyrimidine-6-carboxylate (PubChem CID 2432977) has the molecular formula C18H20N4O2S and a molecular weight of 356.45 g/mol. Its IUPAC name is ethyl 2,5-dimethyl-4-(2-pyridin-2-ylethylamino)thieno[2,3-d]pyrimidine-6-carboxylate.

Molecular Properties

Compound Nameethyl 2,5-dimethyl-4-(2-pyridin-2-ylethylamino)thieno[2,3-d]pyrimidine-6-carboxylate
PubChem CID2432977
Molecular FormulaC18H20N4O2S
Molecular Weight356.45 g/mol
Exact Mass356.13
IUPAC Nameethyl 2,5-dimethyl-4-(2-pyridin-2-ylethylamino)thieno[2,3-d]pyrimidine-6-carboxylate
SMILESCCOC(=O)c1sc2nc(C)nc(NCCc3ccccn3)c2c1C
InChIInChI=1S/C18H20N4O2S/c1-4-24-18(23)15-11(2)14-16(21-12(3)22-17(14)25-15)20-10-8-13-7-5-6-9-19-13/h5-7,9H,4,8,10H2,1-3H3,(H,20,21,22)
InChIKeyNXAVVJUNYNELPG-UHFFFAOYSA-N
XLogP3.53
TPSA77.00 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.45
LogP ≤ 53.53
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-(2-pyridin-2-ylethylamino)thieno[2,3-d]pyrimidine-6-carboxylate?
The IUPAC name of ethyl 2,5-dimethyl-4-(2-pyridin-2-ylethylamino)thieno[2,3-d]pyrimidine-6-carboxylate (CID 2432977) is ethyl 2,5-dimethyl-4-(2-pyridin-2-ylethylamino)thieno[2,3-d]pyrimidine-6-carboxylate.
What is the SMILES notation for ethyl 2,5-dimethyl-4-(2-pyridin-2-ylethylamino)thieno[2,3-d]pyrimidine-6-carboxylate?
The canonical SMILES for ethyl 2,5-dimethyl-4-(2-pyridin-2-ylethylamino)thieno[2,3-d]pyrimidine-6-carboxylate is CCOC(=O)c1sc2nc(C)nc(NCCc3ccccn3)c2c1C.
What is the InChIKey of ethyl 2,5-dimethyl-4-(2-pyridin-2-ylethylamino)thieno[2,3-d]pyrimidine-6-carboxylate?
The InChIKey is NXAVVJUNYNELPG-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20N4O2S/c1-4-24-18(23)15-11(2)14-16(21-12(3)22-17(14)25-15)20-10-8-13-7-5-6-9-19-13/h5-7,9H,4,8,10H2,1-3H3,(H,20,21,22).
What are the key properties of ethyl 2,5-dimethyl-4-(2-pyridin-2-ylethylamino)thieno[2,3-d]pyrimidine-6-carboxylate?
ethyl 2,5-dimethyl-4-(2-pyridin-2-ylethylamino)thieno[2,3-d]pyrimidine-6-carboxylate has a molecular weight of 356.45 g/mol, XLogP of 3.53, 6 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-(2-pyridin-2-ylethylamino)thieno[2,3-d]pyrimidine-6-carboxylate is sourced from PubChem (CID 2432977), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).