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

C25H27FN6O6S — CID 129080318

Data last refreshed: (MolForge compound catalog, from PubChem)

IUPAC1-[2-(5-fluoro-2-methoxyphenyl)-2-(2-hydroxyethoxy)ethyl]-5-methyl-3-(1-methyl-5-oxopyrrolidin-3-yl)-6-(triazol-2-yl)thieno[2,3-d]pyrimidine-2,4-dione
SMILESCOc1ccc(F)cc1C(Cn1c(=O)n(C2CC(=O)N(C)C2)c(=O)c2c(C)c(-n3nccn3)sc21)OCCO
InChIInChI=1S/C25H27FN6O6S/c1-14-21-22(35)31(16-11-20(34)29(2)12-16)25(36)30(24(21)39-23(14)32-27-6-7-28-32)13-19(38-9-8-33)17-10-15(26)4-5-18(17)37-3/h4-7,10,16,19,33H,8-9,11-13H2,1-3H3
InChIKeyDECKFPXFYNGOJP-UHFFFAOYSA-N
MW558.59 g/mol
LogP1.41
Rot. Bonds9

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

1-[2-(5-fluoro-2-methoxyphenyl)-2-(2-hydroxyethoxy)ethyl]-5-methyl-3-(1-methyl-5-oxopyrrolidin-3-yl)-6-(triazol-2-yl)thieno[2,3-d]pyrimidine-2,4-dione (PubChem CID 129080318) has the molecular formula C25H27FN6O6S and a molecular weight of 558.59 g/mol. Its IUPAC name is 1-[2-(5-fluoro-2-methoxyphenyl)-2-(2-hydroxyethoxy)ethyl]-5-methyl-3-(1-methyl-5-oxopyrrolidin-3-yl)-6-(triazol-2-yl)thieno[2,3-d]pyrimidine-2,4-dione.

Molecular Properties

Compound Name1-[2-(5-fluoro-2-methoxyphenyl)-2-(2-hydroxyethoxy)ethyl]-5-methyl-3-(1-methyl-5-oxopyrrolidin-3-yl)-6-(triazol-2-yl)thieno[2,3-d]pyrimidine-2,4-dione
PubChem CID129080318
Molecular FormulaC25H27FN6O6S
Molecular Weight558.59 g/mol
Exact Mass558.17
IUPAC Name1-[2-(5-fluoro-2-methoxyphenyl)-2-(2-hydroxyethoxy)ethyl]-5-methyl-3-(1-methyl-5-oxopyrrolidin-3-yl)-6-(triazol-2-yl)thieno[2,3-d]pyrimidine-2,4-dione
SMILESCOc1ccc(F)cc1C(Cn1c(=O)n(C2CC(=O)N(C)C2)c(=O)c2c(C)c(-n3nccn3)sc21)OCCO
InChIInChI=1S/C25H27FN6O6S/c1-14-21-22(35)31(16-11-20(34)29(2)12-16)25(36)30(24(21)39-23(14)32-27-6-7-28-32)13-19(38-9-8-33)17-10-15(26)4-5-18(17)37-3/h4-7,10,16,19,33H,8-9,11-13H2,1-3H3
InChIKeyDECKFPXFYNGOJP-UHFFFAOYSA-N
XLogP1.41
TPSA133.71 Ų
H-Bond Donors1
H-Bond Acceptors12
Rotatable Bonds9
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500558.59
LogP ≤ 51.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1012

Analyze 1-[2-(5-fluoro-2-methoxyphenyl)-2-(2-hydroxyethoxy)ethyl]-5-methyl-3-(1-methyl-5-oxopyrrolidin-3-yl)-6-(triazol-2-yl)thieno[2,3-d]pyrimidine-2,4-dione with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-[2-(5-fluoro-2-methoxyphenyl)-2-(2-hydroxyethoxy)ethyl]-5-methyl-3-(1-methyl-5-oxopyrrolidin-3-yl)-6-(triazol-2-yl)thieno[2,3-d]pyrimidine-2,4-dione?
The IUPAC name of 1-[2-(5-fluoro-2-methoxyphenyl)-2-(2-hydroxyethoxy)ethyl]-5-methyl-3-(1-methyl-5-oxopyrrolidin-3-yl)-6-(triazol-2-yl)thieno[2,3-d]pyrimidine-2,4-dione (CID 129080318) is 1-[2-(5-fluoro-2-methoxyphenyl)-2-(2-hydroxyethoxy)ethyl]-5-methyl-3-(1-methyl-5-oxopyrrolidin-3-yl)-6-(triazol-2-yl)thieno[2,3-d]pyrimidine-2,4-dione.
What is the SMILES notation for 1-[2-(5-fluoro-2-methoxyphenyl)-2-(2-hydroxyethoxy)ethyl]-5-methyl-3-(1-methyl-5-oxopyrrolidin-3-yl)-6-(triazol-2-yl)thieno[2,3-d]pyrimidine-2,4-dione?
The canonical SMILES for 1-[2-(5-fluoro-2-methoxyphenyl)-2-(2-hydroxyethoxy)ethyl]-5-methyl-3-(1-methyl-5-oxopyrrolidin-3-yl)-6-(triazol-2-yl)thieno[2,3-d]pyrimidine-2,4-dione is COc1ccc(F)cc1C(Cn1c(=O)n(C2CC(=O)N(C)C2)c(=O)c2c(C)c(-n3nccn3)sc21)OCCO.
What is the InChIKey of 1-[2-(5-fluoro-2-methoxyphenyl)-2-(2-hydroxyethoxy)ethyl]-5-methyl-3-(1-methyl-5-oxopyrrolidin-3-yl)-6-(triazol-2-yl)thieno[2,3-d]pyrimidine-2,4-dione?
The InChIKey is DECKFPXFYNGOJP-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H27FN6O6S/c1-14-21-22(35)31(16-11-20(34)29(2)12-16)25(36)30(24(21)39-23(14)32-27-6-7-28-32)13-19(38-9-8-33)17-10-15(26)4-5-18(17)37-3/h4-7,10,16,19,33H,8-9,11-13H2,1-3H3.
What are the key properties of 1-[2-(5-fluoro-2-methoxyphenyl)-2-(2-hydroxyethoxy)ethyl]-5-methyl-3-(1-methyl-5-oxopyrrolidin-3-yl)-6-(triazol-2-yl)thieno[2,3-d]pyrimidine-2,4-dione?
1-[2-(5-fluoro-2-methoxyphenyl)-2-(2-hydroxyethoxy)ethyl]-5-methyl-3-(1-methyl-5-oxopyrrolidin-3-yl)-6-(triazol-2-yl)thieno[2,3-d]pyrimidine-2,4-dione has a molecular weight of 558.59 g/mol, XLogP of 1.41, 9 rotatable bonds, 1 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(5-fluoro-2-methoxyphenyl)-2-(2-hydroxyethoxy)ethyl]-5-methyl-3-(1-methyl-5-oxopyrrolidin-3-yl)-6-(triazol-2-yl)thieno[2,3-d]pyrimidine-2,4-dione is sourced from PubChem (CID 129080318), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

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