methyl 5-methyl-4-oxo-2-[[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]methyl]-3H-thieno[2,3-d]pyrimidine-6-carboxylate

C21H21F3N4O3S — CID 2399200

IUPACmethyl 5-methyl-4-oxo-2-[[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]methyl]-3H-thieno[2,3-d]pyrimidine-6-carboxylate
SMILESCOC(=O)c1sc2nc(CN3CCN(c4cccc(C(F)(F)F)c4)CC3)[nH]c(=O)c2c1C
InChIInChI=1S/C21H21F3N4O3S/c1-12-16-18(29)25-15(26-19(16)32-17(12)20(30)31-2)11-27-6-8-28(9-7-27)14-5-3-4-13(10-14)21(22,23)24/h3-5,10H,6-9,11H2,1-2H3,(H,25,26,29)
InChIKeyBQTVSMJNYFDDOC-UHFFFAOYSA-N
MW466.49 g/mol
LogP3.42
Rot. Bonds4

About methyl 5-methyl-4-oxo-2-[[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]methyl]-3H-thieno[2,3-d]pyrimidine-6-carboxylate

methyl 5-methyl-4-oxo-2-[[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]methyl]-3H-thieno[2,3-d]pyrimidine-6-carboxylate (PubChem CID 2399200) has the molecular formula C21H21F3N4O3S and a molecular weight of 466.49 g/mol. Its IUPAC name is methyl 5-methyl-4-oxo-2-[[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]methyl]-3H-thieno[2,3-d]pyrimidine-6-carboxylate.

Molecular Properties

Compound Namemethyl 5-methyl-4-oxo-2-[[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]methyl]-3H-thieno[2,3-d]pyrimidine-6-carboxylate
PubChem CID2399200
Molecular FormulaC21H21F3N4O3S
Molecular Weight466.49 g/mol
Exact Mass466.13
IUPAC Namemethyl 5-methyl-4-oxo-2-[[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]methyl]-3H-thieno[2,3-d]pyrimidine-6-carboxylate
SMILESCOC(=O)c1sc2nc(CN3CCN(c4cccc(C(F)(F)F)c4)CC3)[nH]c(=O)c2c1C
InChIInChI=1S/C21H21F3N4O3S/c1-12-16-18(29)25-15(26-19(16)32-17(12)20(30)31-2)11-27-6-8-28(9-7-27)14-5-3-4-13(10-14)21(22,23)24/h3-5,10H,6-9,11H2,1-2H3,(H,25,26,29)
InChIKeyBQTVSMJNYFDDOC-UHFFFAOYSA-N
XLogP3.42
TPSA78.53 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500466.49
LogP ≤ 53.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of methyl 5-methyl-4-oxo-2-[[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]methyl]-3H-thieno[2,3-d]pyrimidine-6-carboxylate?
The IUPAC name of methyl 5-methyl-4-oxo-2-[[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]methyl]-3H-thieno[2,3-d]pyrimidine-6-carboxylate (CID 2399200) is methyl 5-methyl-4-oxo-2-[[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]methyl]-3H-thieno[2,3-d]pyrimidine-6-carboxylate.
What is the SMILES notation for methyl 5-methyl-4-oxo-2-[[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]methyl]-3H-thieno[2,3-d]pyrimidine-6-carboxylate?
The canonical SMILES for methyl 5-methyl-4-oxo-2-[[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]methyl]-3H-thieno[2,3-d]pyrimidine-6-carboxylate is COC(=O)c1sc2nc(CN3CCN(c4cccc(C(F)(F)F)c4)CC3)[nH]c(=O)c2c1C.
What is the InChIKey of methyl 5-methyl-4-oxo-2-[[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]methyl]-3H-thieno[2,3-d]pyrimidine-6-carboxylate?
The InChIKey is BQTVSMJNYFDDOC-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21F3N4O3S/c1-12-16-18(29)25-15(26-19(16)32-17(12)20(30)31-2)11-27-6-8-28(9-7-27)14-5-3-4-13(10-14)21(22,23)24/h3-5,10H,6-9,11H2,1-2H3,(H,25,26,29).
What are the key properties of methyl 5-methyl-4-oxo-2-[[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]methyl]-3H-thieno[2,3-d]pyrimidine-6-carboxylate?
methyl 5-methyl-4-oxo-2-[[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]methyl]-3H-thieno[2,3-d]pyrimidine-6-carboxylate has a molecular weight of 466.49 g/mol, XLogP of 3.42, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-methyl-4-oxo-2-[[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]methyl]-3H-thieno[2,3-d]pyrimidine-6-carboxylate is sourced from PubChem (CID 2399200), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).