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

C18H23F3N2O4S — CID 118016351

IUPACtert-butyl 5-methyl-2,4-dioxo-3-propyl-1-(3,3,3-trifluoropropyl)thieno[2,3-d]pyrimidine-6-carboxylate
SMILESCCCn1c(=O)c2c(C)c(C(=O)OC(C)(C)C)sc2n(CCC(F)(F)F)c1=O
InChIInChI=1S/C18H23F3N2O4S/c1-6-8-22-13(24)11-10(2)12(15(25)27-17(3,4)5)28-14(11)23(16(22)26)9-7-18(19,20)21/h6-9H2,1-5H3
InChIKeyBXVMDXQWAIEZBR-UHFFFAOYSA-N
MW420.45 g/mol
LogP3.85
Rot. Bonds5

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

tert-butyl 5-methyl-2,4-dioxo-3-propyl-1-(3,3,3-trifluoropropyl)thieno[2,3-d]pyrimidine-6-carboxylate (PubChem CID 118016351) has the molecular formula C18H23F3N2O4S and a molecular weight of 420.45 g/mol. Its IUPAC name is tert-butyl 5-methyl-2,4-dioxo-3-propyl-1-(3,3,3-trifluoropropyl)thieno[2,3-d]pyrimidine-6-carboxylate.

Molecular Properties

Compound Nametert-butyl 5-methyl-2,4-dioxo-3-propyl-1-(3,3,3-trifluoropropyl)thieno[2,3-d]pyrimidine-6-carboxylate
PubChem CID118016351
Molecular FormulaC18H23F3N2O4S
Molecular Weight420.45 g/mol
Exact Mass420.13
IUPAC Nametert-butyl 5-methyl-2,4-dioxo-3-propyl-1-(3,3,3-trifluoropropyl)thieno[2,3-d]pyrimidine-6-carboxylate
SMILESCCCn1c(=O)c2c(C)c(C(=O)OC(C)(C)C)sc2n(CCC(F)(F)F)c1=O
InChIInChI=1S/C18H23F3N2O4S/c1-6-8-22-13(24)11-10(2)12(15(25)27-17(3,4)5)28-14(11)23(16(22)26)9-7-18(19,20)21/h6-9H2,1-5H3
InChIKeyBXVMDXQWAIEZBR-UHFFFAOYSA-N
XLogP3.85
TPSA70.30 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.45
LogP ≤ 53.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 5-methyl-2,4-dioxo-3-propyl-1-(3,3,3-trifluoropropyl)thieno[2,3-d]pyrimidine-6-carboxylate?
The IUPAC name of tert-butyl 5-methyl-2,4-dioxo-3-propyl-1-(3,3,3-trifluoropropyl)thieno[2,3-d]pyrimidine-6-carboxylate (CID 118016351) is tert-butyl 5-methyl-2,4-dioxo-3-propyl-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-propyl-1-(3,3,3-trifluoropropyl)thieno[2,3-d]pyrimidine-6-carboxylate?
The canonical SMILES for tert-butyl 5-methyl-2,4-dioxo-3-propyl-1-(3,3,3-trifluoropropyl)thieno[2,3-d]pyrimidine-6-carboxylate is CCCn1c(=O)c2c(C)c(C(=O)OC(C)(C)C)sc2n(CCC(F)(F)F)c1=O.
What is the InChIKey of tert-butyl 5-methyl-2,4-dioxo-3-propyl-1-(3,3,3-trifluoropropyl)thieno[2,3-d]pyrimidine-6-carboxylate?
The InChIKey is BXVMDXQWAIEZBR-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H23F3N2O4S/c1-6-8-22-13(24)11-10(2)12(15(25)27-17(3,4)5)28-14(11)23(16(22)26)9-7-18(19,20)21/h6-9H2,1-5H3.
What are the key properties of tert-butyl 5-methyl-2,4-dioxo-3-propyl-1-(3,3,3-trifluoropropyl)thieno[2,3-d]pyrimidine-6-carboxylate?
tert-butyl 5-methyl-2,4-dioxo-3-propyl-1-(3,3,3-trifluoropropyl)thieno[2,3-d]pyrimidine-6-carboxylate has a molecular weight of 420.45 g/mol, XLogP of 3.85, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 5-methyl-2,4-dioxo-3-propyl-1-(3,3,3-trifluoropropyl)thieno[2,3-d]pyrimidine-6-carboxylate is sourced from PubChem (CID 118016351), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).