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

C25H27FN6O6S — CID 129080309

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

IUPAC1-[(2R)-2-(5-fluoro-2-methoxyphenyl)-2-(2-methoxyethoxy)ethyl]-5-methyl-3-(2-oxopyrrolidin-3-yl)-6-(triazol-2-yl)thieno[2,3-d]pyrimidine-2,4-dione
SMILESCOCCO[C@@H](Cn1c(=O)n(C2CCNC2=O)c(=O)c2c(C)c(-n3nccn3)sc21)c1cc(F)ccc1OC
InChIInChI=1S/C25H27FN6O6S/c1-14-20-22(34)31(17-6-7-27-21(17)33)25(35)30(24(20)39-23(14)32-28-8-9-29-32)13-19(38-11-10-36-2)16-12-15(26)4-5-18(16)37-3/h4-5,8-9,12,17,19H,6-7,10-11,13H2,1-3H3,(H,27,33)/t17?,19-/m0/s1
InChIKeyOKIWPZXQLCKBCK-NNBQYGFHSA-N
MW558.59 g/mol
LogP1.73
Rot. Bonds10

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

1-[(2R)-2-(5-fluoro-2-methoxyphenyl)-2-(2-methoxyethoxy)ethyl]-5-methyl-3-(2-oxopyrrolidin-3-yl)-6-(triazol-2-yl)thieno[2,3-d]pyrimidine-2,4-dione (PubChem CID 129080309) has the molecular formula C25H27FN6O6S and a molecular weight of 558.59 g/mol. Its IUPAC name is 1-[(2R)-2-(5-fluoro-2-methoxyphenyl)-2-(2-methoxyethoxy)ethyl]-5-methyl-3-(2-oxopyrrolidin-3-yl)-6-(triazol-2-yl)thieno[2,3-d]pyrimidine-2,4-dione.

Molecular Properties

Compound Name1-[(2R)-2-(5-fluoro-2-methoxyphenyl)-2-(2-methoxyethoxy)ethyl]-5-methyl-3-(2-oxopyrrolidin-3-yl)-6-(triazol-2-yl)thieno[2,3-d]pyrimidine-2,4-dione
PubChem CID129080309
Molecular FormulaC25H27FN6O6S
Molecular Weight558.59 g/mol
Exact Mass558.17
IUPAC Name1-[(2R)-2-(5-fluoro-2-methoxyphenyl)-2-(2-methoxyethoxy)ethyl]-5-methyl-3-(2-oxopyrrolidin-3-yl)-6-(triazol-2-yl)thieno[2,3-d]pyrimidine-2,4-dione
SMILESCOCCO[C@@H](Cn1c(=O)n(C2CCNC2=O)c(=O)c2c(C)c(-n3nccn3)sc21)c1cc(F)ccc1OC
InChIInChI=1S/C25H27FN6O6S/c1-14-20-22(34)31(17-6-7-27-21(17)33)25(35)30(24(20)39-23(14)32-28-8-9-29-32)13-19(38-11-10-36-2)16-12-15(26)4-5-18(16)37-3/h4-5,8-9,12,17,19H,6-7,10-11,13H2,1-3H3,(H,27,33)/t17?,19-/m0/s1
InChIKeyOKIWPZXQLCKBCK-NNBQYGFHSA-N
XLogP1.73
TPSA131.50 Ų
H-Bond Donors1
H-Bond Acceptors12
Rotatable Bonds10
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500558.59
LogP ≤ 51.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[(2R)-2-(5-fluoro-2-methoxyphenyl)-2-(2-methoxyethoxy)ethyl]-5-methyl-3-(2-oxopyrrolidin-3-yl)-6-(triazol-2-yl)thieno[2,3-d]pyrimidine-2,4-dione?
The IUPAC name of 1-[(2R)-2-(5-fluoro-2-methoxyphenyl)-2-(2-methoxyethoxy)ethyl]-5-methyl-3-(2-oxopyrrolidin-3-yl)-6-(triazol-2-yl)thieno[2,3-d]pyrimidine-2,4-dione (CID 129080309) is 1-[(2R)-2-(5-fluoro-2-methoxyphenyl)-2-(2-methoxyethoxy)ethyl]-5-methyl-3-(2-oxopyrrolidin-3-yl)-6-(triazol-2-yl)thieno[2,3-d]pyrimidine-2,4-dione.
What is the SMILES notation for 1-[(2R)-2-(5-fluoro-2-methoxyphenyl)-2-(2-methoxyethoxy)ethyl]-5-methyl-3-(2-oxopyrrolidin-3-yl)-6-(triazol-2-yl)thieno[2,3-d]pyrimidine-2,4-dione?
The canonical SMILES for 1-[(2R)-2-(5-fluoro-2-methoxyphenyl)-2-(2-methoxyethoxy)ethyl]-5-methyl-3-(2-oxopyrrolidin-3-yl)-6-(triazol-2-yl)thieno[2,3-d]pyrimidine-2,4-dione is COCCO[C@@H](Cn1c(=O)n(C2CCNC2=O)c(=O)c2c(C)c(-n3nccn3)sc21)c1cc(F)ccc1OC.
What is the InChIKey of 1-[(2R)-2-(5-fluoro-2-methoxyphenyl)-2-(2-methoxyethoxy)ethyl]-5-methyl-3-(2-oxopyrrolidin-3-yl)-6-(triazol-2-yl)thieno[2,3-d]pyrimidine-2,4-dione?
The InChIKey is OKIWPZXQLCKBCK-NNBQYGFHSA-N. The full InChI is InChI=1S/C25H27FN6O6S/c1-14-20-22(34)31(17-6-7-27-21(17)33)25(35)30(24(20)39-23(14)32-28-8-9-29-32)13-19(38-11-10-36-2)16-12-15(26)4-5-18(16)37-3/h4-5,8-9,12,17,19H,6-7,10-11,13H2,1-3H3,(H,27,33)/t17?,19-/m0/s1.
What are the key properties of 1-[(2R)-2-(5-fluoro-2-methoxyphenyl)-2-(2-methoxyethoxy)ethyl]-5-methyl-3-(2-oxopyrrolidin-3-yl)-6-(triazol-2-yl)thieno[2,3-d]pyrimidine-2,4-dione?
1-[(2R)-2-(5-fluoro-2-methoxyphenyl)-2-(2-methoxyethoxy)ethyl]-5-methyl-3-(2-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 1.73, 10 rotatable bonds, 1 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2R)-2-(5-fluoro-2-methoxyphenyl)-2-(2-methoxyethoxy)ethyl]-5-methyl-3-(2-oxopyrrolidin-3-yl)-6-(triazol-2-yl)thieno[2,3-d]pyrimidine-2,4-dione is sourced from PubChem (CID 129080309), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

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