3-tert-butyl-1-[2-(2-methoxyphenyl)ethyl]-5-methyl-6-(triazol-2-yl)thieno[2,3-d]pyrimidine-2,4-dione

C22H25N5O3S — CID 129177238

IUPAC3-tert-butyl-1-[2-(2-methoxyphenyl)ethyl]-5-methyl-6-(triazol-2-yl)thieno[2,3-d]pyrimidine-2,4-dione
SMILESCOc1ccccc1CCn1c(=O)n(C(C)(C)C)c(=O)c2c(C)c(-n3nccn3)sc21
InChIInChI=1S/C22H25N5O3S/c1-14-17-18(28)26(22(2,3)4)21(29)25(13-10-15-8-6-7-9-16(15)30-5)20(17)31-19(14)27-23-11-12-24-27/h6-9,11-12H,10,13H2,1-5H3
InChIKeyUZNOKFJMSQEZNE-UHFFFAOYSA-N
MW439.54 g/mol
LogP3.12
Rot. Bonds5

About 3-tert-butyl-1-[2-(2-methoxyphenyl)ethyl]-5-methyl-6-(triazol-2-yl)thieno[2,3-d]pyrimidine-2,4-dione

3-tert-butyl-1-[2-(2-methoxyphenyl)ethyl]-5-methyl-6-(triazol-2-yl)thieno[2,3-d]pyrimidine-2,4-dione (PubChem CID 129177238) has the molecular formula C22H25N5O3S and a molecular weight of 439.54 g/mol. Its IUPAC name is 3-tert-butyl-1-[2-(2-methoxyphenyl)ethyl]-5-methyl-6-(triazol-2-yl)thieno[2,3-d]pyrimidine-2,4-dione.

Molecular Properties

Compound Name3-tert-butyl-1-[2-(2-methoxyphenyl)ethyl]-5-methyl-6-(triazol-2-yl)thieno[2,3-d]pyrimidine-2,4-dione
PubChem CID129177238
Molecular FormulaC22H25N5O3S
Molecular Weight439.54 g/mol
Exact Mass439.17
IUPAC Name3-tert-butyl-1-[2-(2-methoxyphenyl)ethyl]-5-methyl-6-(triazol-2-yl)thieno[2,3-d]pyrimidine-2,4-dione
SMILESCOc1ccccc1CCn1c(=O)n(C(C)(C)C)c(=O)c2c(C)c(-n3nccn3)sc21
InChIInChI=1S/C22H25N5O3S/c1-14-17-18(28)26(22(2,3)4)21(29)25(13-10-15-8-6-7-9-16(15)30-5)20(17)31-19(14)27-23-11-12-24-27/h6-9,11-12H,10,13H2,1-5H3
InChIKeyUZNOKFJMSQEZNE-UHFFFAOYSA-N
XLogP3.12
TPSA83.94 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.54
LogP ≤ 53.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

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Related Compounds

2-[1-[2-(5-fluoro-2-methoxyphenyl)ethyl]-5-methyl-2,4-dioxo-6-(triazol-2-yl)thieno[2,3-d]pyrimidin-3-yl]-2-methylpropanamide
CID 145319631
1-[2-(2-methoxyphenyl)ethyl]-5-methyl-3-[(3S)-1-methyl-2-oxopyrrolidin-3-yl]-6-(triazol-2-yl)thieno[2,3-d]pyrimidine-2,4-dione
CID 145304176
N-ethyl-2-[1-[2-(2-methoxyphenyl)ethyl]-5-methyl-2,4-dioxo-6-(triazol-2-yl)thieno[2,3-d]pyrimidin-3-yl]-N-methylacetamide;methoxymethane
CID 145304415
2-[1-[2-(5-fluoro-2-methoxyphenyl)ethyl]-5-methyl-2,4-dioxo-6-(triazol-2-yl)thieno[2,3-d]pyrimidin-3-yl]-2-methyl-N-propan-2-ylpropanamide;molecular hydrogen;propan-2-ol
CID 145319664
butane-1,3-diol;2-[1-[2-(5-fluoro-2-methoxyphenyl)ethyl]-5-methyl-2,4-dioxo-6-(triazol-2-yl)thieno[2,3-d]pyrimidin-3-yl]-2-methyl-N-propan-2-ylpropanamide
CID 145319951
3-tert-butyl-6-[(2Z)-2-(2-iminoethylidene)hydrazinyl]-1-[2-(2-methoxyphenyl)ethyl]-5-methylthieno[2,3-d]pyrimidine-2,4-dione
CID 167209120
2-[1-[2-(5-fluoro-2-methoxyphenyl)ethyl]-5-methyl-2,4-dioxo-6-(triazol-2-yl)thieno[2,3-d]pyrimidin-3-yl]-2-methyl-N-propan-2-ylpropanamide;prop-2-en-1-ol;hydroiodide
CID 145319880
2-[1-[2-(5-fluoro-2-methoxyphenyl)ethyl]-5-methyl-2,4-dioxo-6-(triazol-2-yl)thieno[2,3-d]pyrimidin-3-yl]-2-methyl-N-(1-methylcyclopropyl)sulfonylpropanamide
CID 166538547
[2-[2-[3-[1-(butan-2-ylamino)-2-cyano-1-oxopropan-2-yl]-5-methyl-2,4-dioxo-6-(triazol-2-yl)thieno[2,3-d]pyrimidin-1-yl]ethyl]phenyl] acetate
CID 145320062
2-[1-[2-(5-fluoro-2-methoxyphenyl)ethyl]-5-methyl-2,4-dioxo-6-(triazol-2-yl)thieno[2,3-d]pyrimidin-3-yl]propanoic acid
CID 145319740
3-hydroxypropanenitrile;2-[1-[2-(2-methoxyphenyl)ethyl]-5-methyl-2,4-dioxo-6-pyrazol-1-ylthieno[2,3-d]pyrimidin-3-yl]-2-methyl-N-propan-2-ylpropanamide
CID 145319356
N-[2-[1-[2-(5-fluoro-2-methoxyphenyl)ethyl]-5-methyl-2,4-dioxo-6-(triazol-2-yl)thieno[2,3-d]pyrimidin-3-yl]ethyl]acetamide
CID 145304134

Frequently Asked Questions

What is the IUPAC name of 3-tert-butyl-1-[2-(2-methoxyphenyl)ethyl]-5-methyl-6-(triazol-2-yl)thieno[2,3-d]pyrimidine-2,4-dione?
The IUPAC name of 3-tert-butyl-1-[2-(2-methoxyphenyl)ethyl]-5-methyl-6-(triazol-2-yl)thieno[2,3-d]pyrimidine-2,4-dione (CID 129177238) is 3-tert-butyl-1-[2-(2-methoxyphenyl)ethyl]-5-methyl-6-(triazol-2-yl)thieno[2,3-d]pyrimidine-2,4-dione.
What is the SMILES notation for 3-tert-butyl-1-[2-(2-methoxyphenyl)ethyl]-5-methyl-6-(triazol-2-yl)thieno[2,3-d]pyrimidine-2,4-dione?
The canonical SMILES for 3-tert-butyl-1-[2-(2-methoxyphenyl)ethyl]-5-methyl-6-(triazol-2-yl)thieno[2,3-d]pyrimidine-2,4-dione is COc1ccccc1CCn1c(=O)n(C(C)(C)C)c(=O)c2c(C)c(-n3nccn3)sc21.
What is the InChIKey of 3-tert-butyl-1-[2-(2-methoxyphenyl)ethyl]-5-methyl-6-(triazol-2-yl)thieno[2,3-d]pyrimidine-2,4-dione?
The InChIKey is UZNOKFJMSQEZNE-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25N5O3S/c1-14-17-18(28)26(22(2,3)4)21(29)25(13-10-15-8-6-7-9-16(15)30-5)20(17)31-19(14)27-23-11-12-24-27/h6-9,11-12H,10,13H2,1-5H3.
What are the key properties of 3-tert-butyl-1-[2-(2-methoxyphenyl)ethyl]-5-methyl-6-(triazol-2-yl)thieno[2,3-d]pyrimidine-2,4-dione?
3-tert-butyl-1-[2-(2-methoxyphenyl)ethyl]-5-methyl-6-(triazol-2-yl)thieno[2,3-d]pyrimidine-2,4-dione has a molecular weight of 439.54 g/mol, XLogP of 3.12, 5 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 3-tert-butyl-1-[2-(2-methoxyphenyl)ethyl]-5-methyl-6-(triazol-2-yl)thieno[2,3-d]pyrimidine-2,4-dione is sourced from PubChem (CID 129177238), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).