ethyl 4-amino-5-methyl-2-[3-(2-methylphenoxy)propanoyloxymethyl]thieno[2,3-d]pyrimidine-6-carboxylate

C21H23N3O5S — CID 24557540

IUPACethyl 4-amino-5-methyl-2-[3-(2-methylphenoxy)propanoyloxymethyl]thieno[2,3-d]pyrimidine-6-carboxylate
SMILESCCOC(=O)c1sc2nc(COC(=O)CCOc3ccccc3C)nc(N)c2c1C
InChIInChI=1S/C21H23N3O5S/c1-4-27-21(26)18-13(3)17-19(22)23-15(24-20(17)30-18)11-29-16(25)9-10-28-14-8-6-5-7-12(14)2/h5-8H,4,9-11H2,1-3H3,(H2,22,23,24)
InChIKeyCOZNEWIVAIFGFW-UHFFFAOYSA-N
MW429.50 g/mol
LogP3.58
Rot. Bonds8

About ethyl 4-amino-5-methyl-2-[3-(2-methylphenoxy)propanoyloxymethyl]thieno[2,3-d]pyrimidine-6-carboxylate

ethyl 4-amino-5-methyl-2-[3-(2-methylphenoxy)propanoyloxymethyl]thieno[2,3-d]pyrimidine-6-carboxylate (PubChem CID 24557540) has the molecular formula C21H23N3O5S and a molecular weight of 429.50 g/mol. Its IUPAC name is ethyl 4-amino-5-methyl-2-[3-(2-methylphenoxy)propanoyloxymethyl]thieno[2,3-d]pyrimidine-6-carboxylate.

Molecular Properties

Compound Nameethyl 4-amino-5-methyl-2-[3-(2-methylphenoxy)propanoyloxymethyl]thieno[2,3-d]pyrimidine-6-carboxylate
PubChem CID24557540
Molecular FormulaC21H23N3O5S
Molecular Weight429.50 g/mol
Exact Mass429.14
IUPAC Nameethyl 4-amino-5-methyl-2-[3-(2-methylphenoxy)propanoyloxymethyl]thieno[2,3-d]pyrimidine-6-carboxylate
SMILESCCOC(=O)c1sc2nc(COC(=O)CCOc3ccccc3C)nc(N)c2c1C
InChIInChI=1S/C21H23N3O5S/c1-4-27-21(26)18-13(3)17-19(22)23-15(24-20(17)30-18)11-29-16(25)9-10-28-14-8-6-5-7-12(14)2/h5-8H,4,9-11H2,1-3H3,(H2,22,23,24)
InChIKeyCOZNEWIVAIFGFW-UHFFFAOYSA-N
XLogP3.58
TPSA113.63 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.50
LogP ≤ 53.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of ethyl 4-amino-5-methyl-2-[3-(2-methylphenoxy)propanoyloxymethyl]thieno[2,3-d]pyrimidine-6-carboxylate?
The IUPAC name of ethyl 4-amino-5-methyl-2-[3-(2-methylphenoxy)propanoyloxymethyl]thieno[2,3-d]pyrimidine-6-carboxylate (CID 24557540) is ethyl 4-amino-5-methyl-2-[3-(2-methylphenoxy)propanoyloxymethyl]thieno[2,3-d]pyrimidine-6-carboxylate.
What is the SMILES notation for ethyl 4-amino-5-methyl-2-[3-(2-methylphenoxy)propanoyloxymethyl]thieno[2,3-d]pyrimidine-6-carboxylate?
The canonical SMILES for ethyl 4-amino-5-methyl-2-[3-(2-methylphenoxy)propanoyloxymethyl]thieno[2,3-d]pyrimidine-6-carboxylate is CCOC(=O)c1sc2nc(COC(=O)CCOc3ccccc3C)nc(N)c2c1C.
What is the InChIKey of ethyl 4-amino-5-methyl-2-[3-(2-methylphenoxy)propanoyloxymethyl]thieno[2,3-d]pyrimidine-6-carboxylate?
The InChIKey is COZNEWIVAIFGFW-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23N3O5S/c1-4-27-21(26)18-13(3)17-19(22)23-15(24-20(17)30-18)11-29-16(25)9-10-28-14-8-6-5-7-12(14)2/h5-8H,4,9-11H2,1-3H3,(H2,22,23,24).
What are the key properties of ethyl 4-amino-5-methyl-2-[3-(2-methylphenoxy)propanoyloxymethyl]thieno[2,3-d]pyrimidine-6-carboxylate?
ethyl 4-amino-5-methyl-2-[3-(2-methylphenoxy)propanoyloxymethyl]thieno[2,3-d]pyrimidine-6-carboxylate has a molecular weight of 429.50 g/mol, XLogP of 3.58, 8 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-amino-5-methyl-2-[3-(2-methylphenoxy)propanoyloxymethyl]thieno[2,3-d]pyrimidine-6-carboxylate is sourced from PubChem (CID 24557540), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).