ethyl 5-methyl-4-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]thieno[2,3-d]pyrimidine-6-carboxylate

C16H19F3N4O2S — CID 17422041

IUPACethyl 5-methyl-4-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]thieno[2,3-d]pyrimidine-6-carboxylate
SMILESCCOC(=O)c1sc2ncnc(N3CCN(CC(F)(F)F)CC3)c2c1C
InChIInChI=1S/C16H19F3N4O2S/c1-3-25-15(24)12-10(2)11-13(20-9-21-14(11)26-12)23-6-4-22(5-7-23)8-16(17,18)19/h9H,3-8H2,1-2H3
InChIKeySBYAFLOALNAKGN-UHFFFAOYSA-N
MW388.42 g/mol
LogP2.86
Rot. Bonds4

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

ethyl 5-methyl-4-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]thieno[2,3-d]pyrimidine-6-carboxylate (PubChem CID 17422041) has the molecular formula C16H19F3N4O2S and a molecular weight of 388.42 g/mol. Its IUPAC name is ethyl 5-methyl-4-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]thieno[2,3-d]pyrimidine-6-carboxylate.

Molecular Properties

Compound Nameethyl 5-methyl-4-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]thieno[2,3-d]pyrimidine-6-carboxylate
PubChem CID17422041
Molecular FormulaC16H19F3N4O2S
Molecular Weight388.42 g/mol
Exact Mass388.12
IUPAC Nameethyl 5-methyl-4-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]thieno[2,3-d]pyrimidine-6-carboxylate
SMILESCCOC(=O)c1sc2ncnc(N3CCN(CC(F)(F)F)CC3)c2c1C
InChIInChI=1S/C16H19F3N4O2S/c1-3-25-15(24)12-10(2)11-13(20-9-21-14(11)26-12)23-6-4-22(5-7-23)8-16(17,18)19/h9H,3-8H2,1-2H3
InChIKeySBYAFLOALNAKGN-UHFFFAOYSA-N
XLogP2.86
TPSA58.56 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.42
LogP ≤ 52.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of ethyl 5-methyl-4-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]thieno[2,3-d]pyrimidine-6-carboxylate?
The IUPAC name of ethyl 5-methyl-4-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]thieno[2,3-d]pyrimidine-6-carboxylate (CID 17422041) is ethyl 5-methyl-4-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]thieno[2,3-d]pyrimidine-6-carboxylate.
What is the SMILES notation for ethyl 5-methyl-4-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]thieno[2,3-d]pyrimidine-6-carboxylate?
The canonical SMILES for ethyl 5-methyl-4-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]thieno[2,3-d]pyrimidine-6-carboxylate is CCOC(=O)c1sc2ncnc(N3CCN(CC(F)(F)F)CC3)c2c1C.
What is the InChIKey of ethyl 5-methyl-4-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]thieno[2,3-d]pyrimidine-6-carboxylate?
The InChIKey is SBYAFLOALNAKGN-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19F3N4O2S/c1-3-25-15(24)12-10(2)11-13(20-9-21-14(11)26-12)23-6-4-22(5-7-23)8-16(17,18)19/h9H,3-8H2,1-2H3.
What are the key properties of ethyl 5-methyl-4-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]thieno[2,3-d]pyrimidine-6-carboxylate?
ethyl 5-methyl-4-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]thieno[2,3-d]pyrimidine-6-carboxylate has a molecular weight of 388.42 g/mol, XLogP of 2.86, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-methyl-4-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]thieno[2,3-d]pyrimidine-6-carboxylate is sourced from PubChem (CID 17422041), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).