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

C22H24F3N3O4S — CID 118016164

IUPACtert-butyl 5-methyl-2,4-dioxo-3-(2-pyridin-3-ylethyl)-1-(3,3,3-trifluoropropyl)thieno[2,3-d]pyrimidine-6-carboxylate
SMILESCc1c(C(=O)OC(C)(C)C)sc2c1c(=O)n(CCc1cccnc1)c(=O)n2CCC(F)(F)F
InChIInChI=1S/C22H24F3N3O4S/c1-13-15-17(29)27(10-7-14-6-5-9-26-12-14)20(31)28(11-8-22(23,24)25)18(15)33-16(13)19(30)32-21(2,3)4/h5-6,9,12H,7-8,10-11H2,1-4H3
InChIKeySLVWBGPKDRLEAE-UHFFFAOYSA-N
MW483.51 g/mol
LogP4.08
Rot. Bonds6

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

tert-butyl 5-methyl-2,4-dioxo-3-(2-pyridin-3-ylethyl)-1-(3,3,3-trifluoropropyl)thieno[2,3-d]pyrimidine-6-carboxylate (PubChem CID 118016164) has the molecular formula C22H24F3N3O4S and a molecular weight of 483.51 g/mol. Its IUPAC name is tert-butyl 5-methyl-2,4-dioxo-3-(2-pyridin-3-ylethyl)-1-(3,3,3-trifluoropropyl)thieno[2,3-d]pyrimidine-6-carboxylate.

Molecular Properties

Compound Nametert-butyl 5-methyl-2,4-dioxo-3-(2-pyridin-3-ylethyl)-1-(3,3,3-trifluoropropyl)thieno[2,3-d]pyrimidine-6-carboxylate
PubChem CID118016164
Molecular FormulaC22H24F3N3O4S
Molecular Weight483.51 g/mol
Exact Mass483.14
IUPAC Nametert-butyl 5-methyl-2,4-dioxo-3-(2-pyridin-3-ylethyl)-1-(3,3,3-trifluoropropyl)thieno[2,3-d]pyrimidine-6-carboxylate
SMILESCc1c(C(=O)OC(C)(C)C)sc2c1c(=O)n(CCc1cccnc1)c(=O)n2CCC(F)(F)F
InChIInChI=1S/C22H24F3N3O4S/c1-13-15-17(29)27(10-7-14-6-5-9-26-12-14)20(31)28(11-8-22(23,24)25)18(15)33-16(13)19(30)32-21(2,3)4/h5-6,9,12H,7-8,10-11H2,1-4H3
InChIKeySLVWBGPKDRLEAE-UHFFFAOYSA-N
XLogP4.08
TPSA83.19 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500483.51
LogP ≤ 54.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 5-methyl-2,4-dioxo-3-(2-pyridin-3-ylethyl)-1-(3,3,3-trifluoropropyl)thieno[2,3-d]pyrimidine-6-carboxylate?
The IUPAC name of tert-butyl 5-methyl-2,4-dioxo-3-(2-pyridin-3-ylethyl)-1-(3,3,3-trifluoropropyl)thieno[2,3-d]pyrimidine-6-carboxylate (CID 118016164) is tert-butyl 5-methyl-2,4-dioxo-3-(2-pyridin-3-ylethyl)-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-(2-pyridin-3-ylethyl)-1-(3,3,3-trifluoropropyl)thieno[2,3-d]pyrimidine-6-carboxylate?
The canonical SMILES for tert-butyl 5-methyl-2,4-dioxo-3-(2-pyridin-3-ylethyl)-1-(3,3,3-trifluoropropyl)thieno[2,3-d]pyrimidine-6-carboxylate is Cc1c(C(=O)OC(C)(C)C)sc2c1c(=O)n(CCc1cccnc1)c(=O)n2CCC(F)(F)F.
What is the InChIKey of tert-butyl 5-methyl-2,4-dioxo-3-(2-pyridin-3-ylethyl)-1-(3,3,3-trifluoropropyl)thieno[2,3-d]pyrimidine-6-carboxylate?
The InChIKey is SLVWBGPKDRLEAE-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24F3N3O4S/c1-13-15-17(29)27(10-7-14-6-5-9-26-12-14)20(31)28(11-8-22(23,24)25)18(15)33-16(13)19(30)32-21(2,3)4/h5-6,9,12H,7-8,10-11H2,1-4H3.
What are the key properties of tert-butyl 5-methyl-2,4-dioxo-3-(2-pyridin-3-ylethyl)-1-(3,3,3-trifluoropropyl)thieno[2,3-d]pyrimidine-6-carboxylate?
tert-butyl 5-methyl-2,4-dioxo-3-(2-pyridin-3-ylethyl)-1-(3,3,3-trifluoropropyl)thieno[2,3-d]pyrimidine-6-carboxylate has a molecular weight of 483.51 g/mol, XLogP of 4.08, 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-(2-pyridin-3-ylethyl)-1-(3,3,3-trifluoropropyl)thieno[2,3-d]pyrimidine-6-carboxylate is sourced from PubChem (CID 118016164), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).