5-methyl-1-(oxolan-2-ylmethyl)-6-[(5-oxo-4H-1,2,4-triazol-1-yl)methyl]-3-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidine-2,4-dione

C17H18F3N5O4S — CID 137026473

IUPAC5-methyl-1-(oxolan-2-ylmethyl)-6-[(5-oxo-4H-1,2,4-triazol-1-yl)methyl]-3-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidine-2,4-dione
SMILESCc1c(Cn2nc[nH]c2=O)sc2c1c(=O)n(CC(F)(F)F)c(=O)n2CC1CCCO1
InChIInChI=1S/C17H18F3N5O4S/c1-9-11(6-25-15(27)21-8-22-25)30-14-12(9)13(26)24(7-17(18,19)20)16(28)23(14)5-10-3-2-4-29-10/h8,10H,2-7H2,1H3,(H,21,22,27)
InChIKeyLWZQNQKTRGJCLX-UHFFFAOYSA-N
MW445.42 g/mol
LogP1.21
Rot. Bonds5

About 5-methyl-1-(oxolan-2-ylmethyl)-6-[(5-oxo-4H-1,2,4-triazol-1-yl)methyl]-3-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidine-2,4-dione

5-methyl-1-(oxolan-2-ylmethyl)-6-[(5-oxo-4H-1,2,4-triazol-1-yl)methyl]-3-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidine-2,4-dione (PubChem CID 137026473) has the molecular formula C17H18F3N5O4S and a molecular weight of 445.42 g/mol. Its IUPAC name is 5-methyl-1-(oxolan-2-ylmethyl)-6-[(5-oxo-4H-1,2,4-triazol-1-yl)methyl]-3-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidine-2,4-dione.

Molecular Properties

Compound Name5-methyl-1-(oxolan-2-ylmethyl)-6-[(5-oxo-4H-1,2,4-triazol-1-yl)methyl]-3-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidine-2,4-dione
PubChem CID137026473
Molecular FormulaC17H18F3N5O4S
Molecular Weight445.42 g/mol
Exact Mass445.10
IUPAC Name5-methyl-1-(oxolan-2-ylmethyl)-6-[(5-oxo-4H-1,2,4-triazol-1-yl)methyl]-3-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidine-2,4-dione
SMILESCc1c(Cn2nc[nH]c2=O)sc2c1c(=O)n(CC(F)(F)F)c(=O)n2CC1CCCO1
InChIInChI=1S/C17H18F3N5O4S/c1-9-11(6-25-15(27)21-8-22-25)30-14-12(9)13(26)24(7-17(18,19)20)16(28)23(14)5-10-3-2-4-29-10/h8,10H,2-7H2,1H3,(H,21,22,27)
InChIKeyLWZQNQKTRGJCLX-UHFFFAOYSA-N
XLogP1.21
TPSA103.91 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.42
LogP ≤ 51.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Analyze 5-methyl-1-(oxolan-2-ylmethyl)-6-[(5-oxo-4H-1,2,4-triazol-1-yl)methyl]-3-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidine-2,4-dione with MolForge

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Related Compounds

6-[(2-amino-4,5-dihydroimidazol-1-yl)methyl]-5-methyl-1-(oxolan-2-ylmethyl)-3-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidine-2,4-dione
CID 134322385
5-methyl-6-[(2-methyliminoimidazolidin-1-yl)methyl]-1-(oxolan-2-ylmethyl)-3-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidine-2,4-dione
CID 137276719
6-[(2-tert-butylhydrazinyl)methyl]-5-methyl-1-(oxolan-2-ylmethyl)-3-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidine-2,4-dione
CID 162041978
5-methyl-1-(oxetan-2-ylmethyl)-6-[(2-sulfanylideneimidazolidin-1-yl)methyl]-3-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidine-2,4-dione
CID 122574888
6-[(5-amino-6-methylidene-2,3-dihydropyrazin-1-yl)methyl]-5-methyl-1-(oxetan-2-ylmethyl)-3-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidine-2,4-dione
CID 162597109
3-(2,2-dimethylpropyl)-6-[(2,3-dioxopiperazin-1-yl)methyl]-5-methyl-1-(oxolan-2-ylmethyl)thieno[2,3-d]pyrimidine-2,4-dione
CID 122575425
3-ethyl-5-methyl-1-(oxolan-2-ylmethyl)-6-[(3-oxo-1H-pyrazol-2-yl)methyl]thieno[2,3-d]pyrimidine-2,4-dione
CID 122575291
3-(2-methoxyethyl)-5-methyl-6-[(2-oxo-1H-imidazol-3-yl)methyl]-1-(oxolan-2-ylmethyl)thieno[2,3-d]pyrimidine-2,4-dione
CID 122574713
3-cyclopropyl-1-[(2,2-difluorocyclopropyl)methyl]-5-methyl-6-[(5-oxo-4H-1,2,4-triazol-1-yl)methyl]thieno[2,3-d]pyrimidine-2,4-dione
CID 137277972
3-cyclopropyl-1-[(3,3-difluorocyclobutyl)methyl]-5-methyl-6-[(5-oxo-4H-1,2,4-triazol-1-yl)methyl]thieno[2,3-d]pyrimidine-2,4-dione
CID 137288944
3-ethyl-1-(3-fluoropropyl)-5-methyl-6-[(5-oxo-4H-1,2,4-triazol-1-yl)methyl]thieno[2,3-d]pyrimidine-2,4-dione
CID 137297194
1-[(2,2-difluorocyclopropyl)methyl]-5-methyl-3-(1-methylcyclopropyl)-6-[(5-oxo-4H-1,2,4-triazol-1-yl)methyl]thieno[2,3-d]pyrimidine-2,4-dione
CID 137277982

Frequently Asked Questions

What is the IUPAC name of 5-methyl-1-(oxolan-2-ylmethyl)-6-[(5-oxo-4H-1,2,4-triazol-1-yl)methyl]-3-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidine-2,4-dione?
The IUPAC name of 5-methyl-1-(oxolan-2-ylmethyl)-6-[(5-oxo-4H-1,2,4-triazol-1-yl)methyl]-3-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidine-2,4-dione (CID 137026473) is 5-methyl-1-(oxolan-2-ylmethyl)-6-[(5-oxo-4H-1,2,4-triazol-1-yl)methyl]-3-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidine-2,4-dione.
What is the SMILES notation for 5-methyl-1-(oxolan-2-ylmethyl)-6-[(5-oxo-4H-1,2,4-triazol-1-yl)methyl]-3-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidine-2,4-dione?
The canonical SMILES for 5-methyl-1-(oxolan-2-ylmethyl)-6-[(5-oxo-4H-1,2,4-triazol-1-yl)methyl]-3-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidine-2,4-dione is Cc1c(Cn2nc[nH]c2=O)sc2c1c(=O)n(CC(F)(F)F)c(=O)n2CC1CCCO1.
What is the InChIKey of 5-methyl-1-(oxolan-2-ylmethyl)-6-[(5-oxo-4H-1,2,4-triazol-1-yl)methyl]-3-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidine-2,4-dione?
The InChIKey is LWZQNQKTRGJCLX-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18F3N5O4S/c1-9-11(6-25-15(27)21-8-22-25)30-14-12(9)13(26)24(7-17(18,19)20)16(28)23(14)5-10-3-2-4-29-10/h8,10H,2-7H2,1H3,(H,21,22,27).
What are the key properties of 5-methyl-1-(oxolan-2-ylmethyl)-6-[(5-oxo-4H-1,2,4-triazol-1-yl)methyl]-3-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidine-2,4-dione?
5-methyl-1-(oxolan-2-ylmethyl)-6-[(5-oxo-4H-1,2,4-triazol-1-yl)methyl]-3-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidine-2,4-dione has a molecular weight of 445.42 g/mol, XLogP of 1.21, 5 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methyl-1-(oxolan-2-ylmethyl)-6-[(5-oxo-4H-1,2,4-triazol-1-yl)methyl]-3-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidine-2,4-dione is sourced from PubChem (CID 137026473), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).