[3-(2-methoxypropyl)-5-methyl-2,4-dioxo-1-(3,3,3-trifluoropropyl)thieno[2,3-d]pyrimidin-6-yl] hydrogen carbonate

C15H17F3N2O6S — CID 118010863

IUPAC[3-(2-methoxypropyl)-5-methyl-2,4-dioxo-1-(3,3,3-trifluoropropyl)thieno[2,3-d]pyrimidin-6-yl] hydrogen carbonate
SMILESCOC(C)Cn1c(=O)c2c(C)c(OC(=O)O)sc2n(CCC(F)(F)F)c1=O
InChIInChI=1S/C15H17F3N2O6S/c1-7(25-3)6-20-10(21)9-8(2)12(26-14(23)24)27-11(9)19(13(20)22)5-4-15(16,17)18/h7H,4-6H2,1-3H3,(H,23,24)
InChIKeyMXNLYSWCGJZTAZ-UHFFFAOYSA-N
MW410.37 g/mol
LogP2.58
Rot. Bonds6

About [3-(2-methoxypropyl)-5-methyl-2,4-dioxo-1-(3,3,3-trifluoropropyl)thieno[2,3-d]pyrimidin-6-yl] hydrogen carbonate

[3-(2-methoxypropyl)-5-methyl-2,4-dioxo-1-(3,3,3-trifluoropropyl)thieno[2,3-d]pyrimidin-6-yl] hydrogen carbonate (PubChem CID 118010863) has the molecular formula C15H17F3N2O6S and a molecular weight of 410.37 g/mol. Its IUPAC name is [3-(2-methoxypropyl)-5-methyl-2,4-dioxo-1-(3,3,3-trifluoropropyl)thieno[2,3-d]pyrimidin-6-yl] hydrogen carbonate.

Molecular Properties

Compound Name[3-(2-methoxypropyl)-5-methyl-2,4-dioxo-1-(3,3,3-trifluoropropyl)thieno[2,3-d]pyrimidin-6-yl] hydrogen carbonate
PubChem CID118010863
Molecular FormulaC15H17F3N2O6S
Molecular Weight410.37 g/mol
Exact Mass410.08
IUPAC Name[3-(2-methoxypropyl)-5-methyl-2,4-dioxo-1-(3,3,3-trifluoropropyl)thieno[2,3-d]pyrimidin-6-yl] hydrogen carbonate
SMILESCOC(C)Cn1c(=O)c2c(C)c(OC(=O)O)sc2n(CCC(F)(F)F)c1=O
InChIInChI=1S/C15H17F3N2O6S/c1-7(25-3)6-20-10(21)9-8(2)12(26-14(23)24)27-11(9)19(13(20)22)5-4-15(16,17)18/h7H,4-6H2,1-3H3,(H,23,24)
InChIKeyMXNLYSWCGJZTAZ-UHFFFAOYSA-N
XLogP2.58
TPSA99.76 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.37
LogP ≤ 52.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Related Compounds

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
[1-(2-methoxyethyl)-5-methyl-2,4-dioxo-3-propylthieno[2,3-d]pyrimidin-6-yl] hydrogen carbonate
CID 118010974
6-(hydroxymethyl)-1-(2-methoxyethyl)-3-(2-methoxypropyl)-5-methylthieno[2,3-d]pyrimidine-2,4-dione
CID 122574676
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 5-methyl-2,4-dioxo-3-propyl-1-(3,3,3-trifluoropropyl)thieno[2,3-d]pyrimidine-6-carboxylate
CID 118016351
6-[(2-aminoethylamino)methyl]-5-methyl-3-(2-methylpropyl)-1-(3,3,3-trifluoropropyl)thieno[2,3-d]pyrimidine-2,4-dione
CID 122574629
5-methyl-2,4-dioxo-3-(1,1,1-trifluoropropan-2-yl)-1-(3,3,3-trifluoropropyl)thieno[2,3-d]pyrimidine-6-carbaldehyde
CID 134305458
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-[carbamoyl-[[3-ethyl-5-methyl-2,4-dioxo-1-(3,3,3-trifluoropropyl)thieno[2,3-d]pyrimidin-6-yl]methyl]amino]carbamic acid
CID 122575130
6-[(E)-hydroxyiminomethyl]-5-methyl-3-propan-2-yl-1-(3,3,3-trifluoropropyl)thieno[2,3-d]pyrimidine-2,4-dione
CID 140848218
6-(aminomethyl)-5-methyl-3-propan-2-yl-1-(3,3,3-trifluoropropyl)thieno[2,3-d]pyrimidine-2,4-dione;hydrochloride
CID 122575403
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

Frequently Asked Questions

What is the IUPAC name of [3-(2-methoxypropyl)-5-methyl-2,4-dioxo-1-(3,3,3-trifluoropropyl)thieno[2,3-d]pyrimidin-6-yl] hydrogen carbonate?
The IUPAC name of [3-(2-methoxypropyl)-5-methyl-2,4-dioxo-1-(3,3,3-trifluoropropyl)thieno[2,3-d]pyrimidin-6-yl] hydrogen carbonate (CID 118010863) is [3-(2-methoxypropyl)-5-methyl-2,4-dioxo-1-(3,3,3-trifluoropropyl)thieno[2,3-d]pyrimidin-6-yl] hydrogen carbonate.
What is the SMILES notation for [3-(2-methoxypropyl)-5-methyl-2,4-dioxo-1-(3,3,3-trifluoropropyl)thieno[2,3-d]pyrimidin-6-yl] hydrogen carbonate?
The canonical SMILES for [3-(2-methoxypropyl)-5-methyl-2,4-dioxo-1-(3,3,3-trifluoropropyl)thieno[2,3-d]pyrimidin-6-yl] hydrogen carbonate is COC(C)Cn1c(=O)c2c(C)c(OC(=O)O)sc2n(CCC(F)(F)F)c1=O.
What is the InChIKey of [3-(2-methoxypropyl)-5-methyl-2,4-dioxo-1-(3,3,3-trifluoropropyl)thieno[2,3-d]pyrimidin-6-yl] hydrogen carbonate?
The InChIKey is MXNLYSWCGJZTAZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17F3N2O6S/c1-7(25-3)6-20-10(21)9-8(2)12(26-14(23)24)27-11(9)19(13(20)22)5-4-15(16,17)18/h7H,4-6H2,1-3H3,(H,23,24).
What are the key properties of [3-(2-methoxypropyl)-5-methyl-2,4-dioxo-1-(3,3,3-trifluoropropyl)thieno[2,3-d]pyrimidin-6-yl] hydrogen carbonate?
[3-(2-methoxypropyl)-5-methyl-2,4-dioxo-1-(3,3,3-trifluoropropyl)thieno[2,3-d]pyrimidin-6-yl] hydrogen carbonate has a molecular weight of 410.37 g/mol, XLogP of 2.58, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(2-methoxypropyl)-5-methyl-2,4-dioxo-1-(3,3,3-trifluoropropyl)thieno[2,3-d]pyrimidin-6-yl] hydrogen carbonate is sourced from PubChem (CID 118010863), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).