tert-butyl 5-methyl-2,4-dioxo-3-(3,3,3-trifluoro-2-methoxypropyl)-1-(3,3,3-trifluoropropyl)thieno[2,3-d]pyrimidine-6-carboxylate

C19H22F6N2O5S — CID 118016399

IUPACtert-butyl 5-methyl-2,4-dioxo-3-(3,3,3-trifluoro-2-methoxypropyl)-1-(3,3,3-trifluoropropyl)thieno[2,3-d]pyrimidine-6-carboxylate
SMILESCOC(Cn1c(=O)c2c(C)c(C(=O)OC(C)(C)C)sc2n(CCC(F)(F)F)c1=O)C(F)(F)F
InChIInChI=1S/C19H22F6N2O5S/c1-9-11-13(28)27(8-10(31-5)19(23,24)25)16(30)26(7-6-18(20,21)22)14(11)33-12(9)15(29)32-17(2,3)4/h10H,6-8H2,1-5H3
InChIKeyVKPRCUCHFJODJP-UHFFFAOYSA-N
MW504.45 g/mol
LogP4.02
Rot. Bonds6

About tert-butyl 5-methyl-2,4-dioxo-3-(3,3,3-trifluoro-2-methoxypropyl)-1-(3,3,3-trifluoropropyl)thieno[2,3-d]pyrimidine-6-carboxylate

tert-butyl 5-methyl-2,4-dioxo-3-(3,3,3-trifluoro-2-methoxypropyl)-1-(3,3,3-trifluoropropyl)thieno[2,3-d]pyrimidine-6-carboxylate (PubChem CID 118016399) has the molecular formula C19H22F6N2O5S and a molecular weight of 504.45 g/mol. Its IUPAC name is tert-butyl 5-methyl-2,4-dioxo-3-(3,3,3-trifluoro-2-methoxypropyl)-1-(3,3,3-trifluoropropyl)thieno[2,3-d]pyrimidine-6-carboxylate.

Molecular Properties

Compound Nametert-butyl 5-methyl-2,4-dioxo-3-(3,3,3-trifluoro-2-methoxypropyl)-1-(3,3,3-trifluoropropyl)thieno[2,3-d]pyrimidine-6-carboxylate
PubChem CID118016399
Molecular FormulaC19H22F6N2O5S
Molecular Weight504.45 g/mol
Exact Mass504.12
IUPAC Nametert-butyl 5-methyl-2,4-dioxo-3-(3,3,3-trifluoro-2-methoxypropyl)-1-(3,3,3-trifluoropropyl)thieno[2,3-d]pyrimidine-6-carboxylate
SMILESCOC(Cn1c(=O)c2c(C)c(C(=O)OC(C)(C)C)sc2n(CCC(F)(F)F)c1=O)C(F)(F)F
InChIInChI=1S/C19H22F6N2O5S/c1-9-11-13(28)27(8-10(31-5)19(23,24)25)16(30)26(7-6-18(20,21)22)14(11)33-12(9)15(29)32-17(2,3)4/h10H,6-8H2,1-5H3
InChIKeyVKPRCUCHFJODJP-UHFFFAOYSA-N
XLogP4.02
TPSA79.53 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500504.45
LogP ≤ 54.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Analyze tert-butyl 5-methyl-2,4-dioxo-3-(3,3,3-trifluoro-2-methoxypropyl)-1-(3,3,3-trifluoropropyl)thieno[2,3-d]pyrimidine-6-carboxylate with MolForge

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Related Compounds

tert-butyl 5-methyl-2,4-dioxo-3-propyl-1-(3,3,3-trifluoropropyl)thieno[2,3-d]pyrimidine-6-carboxylate
CID 118016351
[3-(2-methoxypropyl)-5-methyl-2,4-dioxo-1-(3,3,3-trifluoropropyl)thieno[2,3-d]pyrimidin-6-yl] hydrogen carbonate
CID 118010863
tert-butyl 3-ethyl-5-(1-hydroxyethyl)-2,4-dioxo-1-(3,3,3-trifluoropropyl)thieno[2,3-d]pyrimidine-6-carboxylate
CID 118016241
tert-butyl 3-ethyl-5-formyl-2,4-dioxo-1-(3,3,3-trifluoropropyl)thieno[2,3-d]pyrimidine-6-carboxylate
CID 118016294
3-ethyl-N-methoxy-N,5-dimethyl-2,4-dioxo-1-(3,3,3-trifluoropropyl)thieno[2,3-d]pyrimidine-6-carboxamide
CID 122575249
tert-butyl 3-[2-(2-chlorophenyl)ethyl]-5-ethyl-2,4-dioxo-1-(3,3,3-trifluoropropyl)thieno[2,3-d]pyrimidine-6-carboxylate
CID 163602584
tert-butyl N-[[5-methyl-2,4-dioxo-3-(2,2,2-trifluoroethyl)-1-(3,3,3-trifluoropropyl)thieno[2,3-d]pyrimidin-6-yl]methylamino]carbamate
CID 134322320
tert-butyl N-[(E)-[5-methyl-2,4-dioxo-3-(1,1,1-trifluoropropan-2-yl)-1-(3,3,3-trifluoropropyl)thieno[2,3-d]pyrimidin-6-yl]methylideneamino]carbamate
CID 134322325
2-[1-[3-(2-fluoro-2-phenylethyl)-5-methyl-2,4-dioxo-1-(3,3,3-trifluoropropyl)thieno[2,3-d]pyrimidine-6-carbonyl]piperidin-4-yl]acetate
CID 154443518
5-methyl-3-(2-methylpropyl)-6-[(2-sulfanylideneimidazolidin-1-yl)methyl]-1-(3,3,3-trifluoropropyl)thieno[2,3-d]pyrimidine-2,4-dione
CID 122575017
6-[(2-aminoethylamino)methyl]-5-methyl-3-(2-methylpropyl)-1-(3,3,3-trifluoropropyl)thieno[2,3-d]pyrimidine-2,4-dione
CID 122574629
tert-butyl N-[[3-cyclopentyl-5-methyl-2,4-dioxo-1-(3,3,3-trifluoropropyl)thieno[2,3-d]pyrimidin-6-yl]methylamino]carbamate
CID 134367643

Frequently Asked Questions

What is the IUPAC name of tert-butyl 5-methyl-2,4-dioxo-3-(3,3,3-trifluoro-2-methoxypropyl)-1-(3,3,3-trifluoropropyl)thieno[2,3-d]pyrimidine-6-carboxylate?
The IUPAC name of tert-butyl 5-methyl-2,4-dioxo-3-(3,3,3-trifluoro-2-methoxypropyl)-1-(3,3,3-trifluoropropyl)thieno[2,3-d]pyrimidine-6-carboxylate (CID 118016399) is tert-butyl 5-methyl-2,4-dioxo-3-(3,3,3-trifluoro-2-methoxypropyl)-1-(3,3,3-trifluoropropyl)thieno[2,3-d]pyrimidine-6-carboxylate.
What is the SMILES notation for tert-butyl 5-methyl-2,4-dioxo-3-(3,3,3-trifluoro-2-methoxypropyl)-1-(3,3,3-trifluoropropyl)thieno[2,3-d]pyrimidine-6-carboxylate?
The canonical SMILES for tert-butyl 5-methyl-2,4-dioxo-3-(3,3,3-trifluoro-2-methoxypropyl)-1-(3,3,3-trifluoropropyl)thieno[2,3-d]pyrimidine-6-carboxylate is COC(Cn1c(=O)c2c(C)c(C(=O)OC(C)(C)C)sc2n(CCC(F)(F)F)c1=O)C(F)(F)F.
What is the InChIKey of tert-butyl 5-methyl-2,4-dioxo-3-(3,3,3-trifluoro-2-methoxypropyl)-1-(3,3,3-trifluoropropyl)thieno[2,3-d]pyrimidine-6-carboxylate?
The InChIKey is VKPRCUCHFJODJP-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22F6N2O5S/c1-9-11-13(28)27(8-10(31-5)19(23,24)25)16(30)26(7-6-18(20,21)22)14(11)33-12(9)15(29)32-17(2,3)4/h10H,6-8H2,1-5H3.
What are the key properties of tert-butyl 5-methyl-2,4-dioxo-3-(3,3,3-trifluoro-2-methoxypropyl)-1-(3,3,3-trifluoropropyl)thieno[2,3-d]pyrimidine-6-carboxylate?
tert-butyl 5-methyl-2,4-dioxo-3-(3,3,3-trifluoro-2-methoxypropyl)-1-(3,3,3-trifluoropropyl)thieno[2,3-d]pyrimidine-6-carboxylate has a molecular weight of 504.45 g/mol, XLogP of 4.02, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 5-methyl-2,4-dioxo-3-(3,3,3-trifluoro-2-methoxypropyl)-1-(3,3,3-trifluoropropyl)thieno[2,3-d]pyrimidine-6-carboxylate is sourced from PubChem (CID 118016399), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).