ethyl 5-methyl-4-[2-(pyrazol-1-ylmethyl)morpholin-4-yl]thieno[2,3-d]pyrimidine-6-carboxylate

C18H21N5O3S — CID 133281940

IUPACethyl 5-methyl-4-[2-(pyrazol-1-ylmethyl)morpholin-4-yl]thieno[2,3-d]pyrimidine-6-carboxylate
SMILESCCOC(=O)c1sc2ncnc(N3CCOC(Cn4cccn4)C3)c2c1C
InChIInChI=1S/C18H21N5O3S/c1-3-25-18(24)15-12(2)14-16(19-11-20-17(14)27-15)22-7-8-26-13(9-22)10-23-6-4-5-21-23/h4-6,11,13H,3,7-10H2,1-2H3
InChIKeyWZAAZZPJMUECCT-UHFFFAOYSA-N
MW387.47 g/mol
LogP2.28
Rot. Bonds5

About ethyl 5-methyl-4-[2-(pyrazol-1-ylmethyl)morpholin-4-yl]thieno[2,3-d]pyrimidine-6-carboxylate

ethyl 5-methyl-4-[2-(pyrazol-1-ylmethyl)morpholin-4-yl]thieno[2,3-d]pyrimidine-6-carboxylate (PubChem CID 133281940) has the molecular formula C18H21N5O3S and a molecular weight of 387.47 g/mol. Its IUPAC name is ethyl 5-methyl-4-[2-(pyrazol-1-ylmethyl)morpholin-4-yl]thieno[2,3-d]pyrimidine-6-carboxylate.

Molecular Properties

Compound Nameethyl 5-methyl-4-[2-(pyrazol-1-ylmethyl)morpholin-4-yl]thieno[2,3-d]pyrimidine-6-carboxylate
PubChem CID133281940
Molecular FormulaC18H21N5O3S
Molecular Weight387.47 g/mol
Exact Mass387.14
IUPAC Nameethyl 5-methyl-4-[2-(pyrazol-1-ylmethyl)morpholin-4-yl]thieno[2,3-d]pyrimidine-6-carboxylate
SMILESCCOC(=O)c1sc2ncnc(N3CCOC(Cn4cccn4)C3)c2c1C
InChIInChI=1S/C18H21N5O3S/c1-3-25-18(24)15-12(2)14-16(19-11-20-17(14)27-15)22-7-8-26-13(9-22)10-23-6-4-5-21-23/h4-6,11,13H,3,7-10H2,1-2H3
InChIKeyWZAAZZPJMUECCT-UHFFFAOYSA-N
XLogP2.28
TPSA82.37 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.47
LogP ≤ 52.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of ethyl 5-methyl-4-[2-(pyrazol-1-ylmethyl)morpholin-4-yl]thieno[2,3-d]pyrimidine-6-carboxylate?
The IUPAC name of ethyl 5-methyl-4-[2-(pyrazol-1-ylmethyl)morpholin-4-yl]thieno[2,3-d]pyrimidine-6-carboxylate (CID 133281940) is ethyl 5-methyl-4-[2-(pyrazol-1-ylmethyl)morpholin-4-yl]thieno[2,3-d]pyrimidine-6-carboxylate.
What is the SMILES notation for ethyl 5-methyl-4-[2-(pyrazol-1-ylmethyl)morpholin-4-yl]thieno[2,3-d]pyrimidine-6-carboxylate?
The canonical SMILES for ethyl 5-methyl-4-[2-(pyrazol-1-ylmethyl)morpholin-4-yl]thieno[2,3-d]pyrimidine-6-carboxylate is CCOC(=O)c1sc2ncnc(N3CCOC(Cn4cccn4)C3)c2c1C.
What is the InChIKey of ethyl 5-methyl-4-[2-(pyrazol-1-ylmethyl)morpholin-4-yl]thieno[2,3-d]pyrimidine-6-carboxylate?
The InChIKey is WZAAZZPJMUECCT-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21N5O3S/c1-3-25-18(24)15-12(2)14-16(19-11-20-17(14)27-15)22-7-8-26-13(9-22)10-23-6-4-5-21-23/h4-6,11,13H,3,7-10H2,1-2H3.
What are the key properties of ethyl 5-methyl-4-[2-(pyrazol-1-ylmethyl)morpholin-4-yl]thieno[2,3-d]pyrimidine-6-carboxylate?
ethyl 5-methyl-4-[2-(pyrazol-1-ylmethyl)morpholin-4-yl]thieno[2,3-d]pyrimidine-6-carboxylate has a molecular weight of 387.47 g/mol, XLogP of 2.28, 5 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-methyl-4-[2-(pyrazol-1-ylmethyl)morpholin-4-yl]thieno[2,3-d]pyrimidine-6-carboxylate is sourced from PubChem (CID 133281940), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).