ethyl 4-[3-(diethylamino)propylamino]-5-methylthieno[2,3-d]pyrimidine-6-carboxylate

C17H26N4O2S — CID 2239208

IUPACethyl 4-[3-(diethylamino)propylamino]-5-methylthieno[2,3-d]pyrimidine-6-carboxylate
SMILESCCOC(=O)c1sc2ncnc(NCCCN(CC)CC)c2c1C
InChIInChI=1S/C17H26N4O2S/c1-5-21(6-2)10-8-9-18-15-13-12(4)14(17(22)23-7-3)24-16(13)20-11-19-15/h11H,5-10H2,1-4H3,(H,18,19,20)
InChIKeyLYQSCKPGMLDLSG-UHFFFAOYSA-N
MW350.49 g/mol
LogP3.32
Rot. Bonds9

About ethyl 4-[3-(diethylamino)propylamino]-5-methylthieno[2,3-d]pyrimidine-6-carboxylate

ethyl 4-[3-(diethylamino)propylamino]-5-methylthieno[2,3-d]pyrimidine-6-carboxylate (PubChem CID 2239208) has the molecular formula C17H26N4O2S and a molecular weight of 350.49 g/mol. Its IUPAC name is ethyl 4-[3-(diethylamino)propylamino]-5-methylthieno[2,3-d]pyrimidine-6-carboxylate.

Molecular Properties

Compound Nameethyl 4-[3-(diethylamino)propylamino]-5-methylthieno[2,3-d]pyrimidine-6-carboxylate
PubChem CID2239208
Molecular FormulaC17H26N4O2S
Molecular Weight350.49 g/mol
Exact Mass350.18
IUPAC Nameethyl 4-[3-(diethylamino)propylamino]-5-methylthieno[2,3-d]pyrimidine-6-carboxylate
SMILESCCOC(=O)c1sc2ncnc(NCCCN(CC)CC)c2c1C
InChIInChI=1S/C17H26N4O2S/c1-5-21(6-2)10-8-9-18-15-13-12(4)14(17(22)23-7-3)24-16(13)20-11-19-15/h11H,5-10H2,1-4H3,(H,18,19,20)
InChIKeyLYQSCKPGMLDLSG-UHFFFAOYSA-N
XLogP3.32
TPSA67.35 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.49
LogP ≤ 53.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethyl 4-[3-(diethylamino)propylamino]-5-methylthieno[2,3-d]pyrimidine-6-carboxylate?
The IUPAC name of ethyl 4-[3-(diethylamino)propylamino]-5-methylthieno[2,3-d]pyrimidine-6-carboxylate (CID 2239208) is ethyl 4-[3-(diethylamino)propylamino]-5-methylthieno[2,3-d]pyrimidine-6-carboxylate.
What is the SMILES notation for ethyl 4-[3-(diethylamino)propylamino]-5-methylthieno[2,3-d]pyrimidine-6-carboxylate?
The canonical SMILES for ethyl 4-[3-(diethylamino)propylamino]-5-methylthieno[2,3-d]pyrimidine-6-carboxylate is CCOC(=O)c1sc2ncnc(NCCCN(CC)CC)c2c1C.
What is the InChIKey of ethyl 4-[3-(diethylamino)propylamino]-5-methylthieno[2,3-d]pyrimidine-6-carboxylate?
The InChIKey is LYQSCKPGMLDLSG-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H26N4O2S/c1-5-21(6-2)10-8-9-18-15-13-12(4)14(17(22)23-7-3)24-16(13)20-11-19-15/h11H,5-10H2,1-4H3,(H,18,19,20).
What are the key properties of ethyl 4-[3-(diethylamino)propylamino]-5-methylthieno[2,3-d]pyrimidine-6-carboxylate?
ethyl 4-[3-(diethylamino)propylamino]-5-methylthieno[2,3-d]pyrimidine-6-carboxylate has a molecular weight of 350.49 g/mol, XLogP of 3.32, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[3-(diethylamino)propylamino]-5-methylthieno[2,3-d]pyrimidine-6-carboxylate is sourced from PubChem (CID 2239208), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).