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

C20H25N5O3S — CID 133365066

IUPACethyl 2,5-dimethyl-4-[2-methyl-2-(1-methylpyrazol-4-yl)morpholin-4-yl]thieno[2,3-d]pyrimidine-6-carboxylate
SMILESCCOC(=O)c1sc2nc(C)nc(N3CCOC(C)(c4cnn(C)c4)C3)c2c1C
InChIInChI=1S/C20H25N5O3S/c1-6-27-19(26)16-12(2)15-17(22-13(3)23-18(15)29-16)25-7-8-28-20(4,11-25)14-9-21-24(5)10-14/h9-10H,6-8,11H2,1-5H3
InChIKeyDTMKNVRCTBBZHG-UHFFFAOYSA-N
MW415.52 g/mol
LogP2.97
Rot. Bonds4

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

ethyl 2,5-dimethyl-4-[2-methyl-2-(1-methylpyrazol-4-yl)morpholin-4-yl]thieno[2,3-d]pyrimidine-6-carboxylate (PubChem CID 133365066) has the molecular formula C20H25N5O3S and a molecular weight of 415.52 g/mol. Its IUPAC name is ethyl 2,5-dimethyl-4-[2-methyl-2-(1-methylpyrazol-4-yl)morpholin-4-yl]thieno[2,3-d]pyrimidine-6-carboxylate.

Molecular Properties

Compound Nameethyl 2,5-dimethyl-4-[2-methyl-2-(1-methylpyrazol-4-yl)morpholin-4-yl]thieno[2,3-d]pyrimidine-6-carboxylate
PubChem CID133365066
Molecular FormulaC20H25N5O3S
Molecular Weight415.52 g/mol
Exact Mass415.17
IUPAC Nameethyl 2,5-dimethyl-4-[2-methyl-2-(1-methylpyrazol-4-yl)morpholin-4-yl]thieno[2,3-d]pyrimidine-6-carboxylate
SMILESCCOC(=O)c1sc2nc(C)nc(N3CCOC(C)(c4cnn(C)c4)C3)c2c1C
InChIInChI=1S/C20H25N5O3S/c1-6-27-19(26)16-12(2)15-17(22-13(3)23-18(15)29-16)25-7-8-28-20(4,11-25)14-9-21-24(5)10-14/h9-10H,6-8,11H2,1-5H3
InChIKeyDTMKNVRCTBBZHG-UHFFFAOYSA-N
XLogP2.97
TPSA82.37 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.52
LogP ≤ 52.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of ethyl 2,5-dimethyl-4-[2-methyl-2-(1-methylpyrazol-4-yl)morpholin-4-yl]thieno[2,3-d]pyrimidine-6-carboxylate?
The IUPAC name of ethyl 2,5-dimethyl-4-[2-methyl-2-(1-methylpyrazol-4-yl)morpholin-4-yl]thieno[2,3-d]pyrimidine-6-carboxylate (CID 133365066) is ethyl 2,5-dimethyl-4-[2-methyl-2-(1-methylpyrazol-4-yl)morpholin-4-yl]thieno[2,3-d]pyrimidine-6-carboxylate.
What is the SMILES notation for ethyl 2,5-dimethyl-4-[2-methyl-2-(1-methylpyrazol-4-yl)morpholin-4-yl]thieno[2,3-d]pyrimidine-6-carboxylate?
The canonical SMILES for ethyl 2,5-dimethyl-4-[2-methyl-2-(1-methylpyrazol-4-yl)morpholin-4-yl]thieno[2,3-d]pyrimidine-6-carboxylate is CCOC(=O)c1sc2nc(C)nc(N3CCOC(C)(c4cnn(C)c4)C3)c2c1C.
What is the InChIKey of ethyl 2,5-dimethyl-4-[2-methyl-2-(1-methylpyrazol-4-yl)morpholin-4-yl]thieno[2,3-d]pyrimidine-6-carboxylate?
The InChIKey is DTMKNVRCTBBZHG-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H25N5O3S/c1-6-27-19(26)16-12(2)15-17(22-13(3)23-18(15)29-16)25-7-8-28-20(4,11-25)14-9-21-24(5)10-14/h9-10H,6-8,11H2,1-5H3.
What are the key properties of ethyl 2,5-dimethyl-4-[2-methyl-2-(1-methylpyrazol-4-yl)morpholin-4-yl]thieno[2,3-d]pyrimidine-6-carboxylate?
ethyl 2,5-dimethyl-4-[2-methyl-2-(1-methylpyrazol-4-yl)morpholin-4-yl]thieno[2,3-d]pyrimidine-6-carboxylate has a molecular weight of 415.52 g/mol, XLogP of 2.97, 4 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2,5-dimethyl-4-[2-methyl-2-(1-methylpyrazol-4-yl)morpholin-4-yl]thieno[2,3-d]pyrimidine-6-carboxylate is sourced from PubChem (CID 133365066), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).