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

C26H29FN6O6S — CID 129080313

IUPAC1-[2-(5-fluoro-2-methoxyphenyl)-2-(2-methoxyethoxy)ethyl]-5-methyl-3-(3-methyl-2-oxopyrrolidin-3-yl)-6-(triazol-2-yl)thieno[2,3-d]pyrimidine-2,4-dione
SMILESCOCCOC(Cn1c(=O)n(C2(C)CCNC2=O)c(=O)c2c(C)c(-n3nccn3)sc21)c1cc(F)ccc1OC
InChIInChI=1S/C26H29FN6O6S/c1-15-20-21(34)32(26(2)7-8-28-24(26)35)25(36)31(23(20)40-22(15)33-29-9-10-30-33)14-19(39-12-11-37-3)17-13-16(27)5-6-18(17)38-4/h5-6,9-10,13,19H,7-8,11-12,14H2,1-4H3,(H,28,35)
InChIKeyBRYPDTXWGDTQFO-UHFFFAOYSA-N
MW572.62 g/mol
LogP1.90
Rot. Bonds10

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

1-[2-(5-fluoro-2-methoxyphenyl)-2-(2-methoxyethoxy)ethyl]-5-methyl-3-(3-methyl-2-oxopyrrolidin-3-yl)-6-(triazol-2-yl)thieno[2,3-d]pyrimidine-2,4-dione (PubChem CID 129080313) has the molecular formula C26H29FN6O6S and a molecular weight of 572.62 g/mol. Its IUPAC name is 1-[2-(5-fluoro-2-methoxyphenyl)-2-(2-methoxyethoxy)ethyl]-5-methyl-3-(3-methyl-2-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-methoxyethoxy)ethyl]-5-methyl-3-(3-methyl-2-oxopyrrolidin-3-yl)-6-(triazol-2-yl)thieno[2,3-d]pyrimidine-2,4-dione
PubChem CID129080313
Molecular FormulaC26H29FN6O6S
Molecular Weight572.62 g/mol
Exact Mass572.19
IUPAC Name1-[2-(5-fluoro-2-methoxyphenyl)-2-(2-methoxyethoxy)ethyl]-5-methyl-3-(3-methyl-2-oxopyrrolidin-3-yl)-6-(triazol-2-yl)thieno[2,3-d]pyrimidine-2,4-dione
SMILESCOCCOC(Cn1c(=O)n(C2(C)CCNC2=O)c(=O)c2c(C)c(-n3nccn3)sc21)c1cc(F)ccc1OC
InChIInChI=1S/C26H29FN6O6S/c1-15-20-21(34)32(26(2)7-8-28-24(26)35)25(36)31(23(20)40-22(15)33-29-9-10-30-33)14-19(39-12-11-37-3)17-13-16(27)5-6-18(17)38-4/h5-6,9-10,13,19H,7-8,11-12,14H2,1-4H3,(H,28,35)
InChIKeyBRYPDTXWGDTQFO-UHFFFAOYSA-N
XLogP1.90
TPSA131.50 Ų
H-Bond Donors1
H-Bond Acceptors12
Rotatable Bonds10
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500572.62
LogP ≤ 51.90
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-[2-(5-fluoro-2-methoxyphenyl)-2-(2-methoxyethoxy)ethyl]-5-methyl-3-(3-methyl-2-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-methoxyethoxy)ethyl]-5-methyl-3-(3-methyl-2-oxopyrrolidin-3-yl)-6-(triazol-2-yl)thieno[2,3-d]pyrimidine-2,4-dione (CID 129080313) is 1-[2-(5-fluoro-2-methoxyphenyl)-2-(2-methoxyethoxy)ethyl]-5-methyl-3-(3-methyl-2-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-methoxyethoxy)ethyl]-5-methyl-3-(3-methyl-2-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-methoxyethoxy)ethyl]-5-methyl-3-(3-methyl-2-oxopyrrolidin-3-yl)-6-(triazol-2-yl)thieno[2,3-d]pyrimidine-2,4-dione is COCCOC(Cn1c(=O)n(C2(C)CCNC2=O)c(=O)c2c(C)c(-n3nccn3)sc21)c1cc(F)ccc1OC.
What is the InChIKey of 1-[2-(5-fluoro-2-methoxyphenyl)-2-(2-methoxyethoxy)ethyl]-5-methyl-3-(3-methyl-2-oxopyrrolidin-3-yl)-6-(triazol-2-yl)thieno[2,3-d]pyrimidine-2,4-dione?
The InChIKey is BRYPDTXWGDTQFO-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H29FN6O6S/c1-15-20-21(34)32(26(2)7-8-28-24(26)35)25(36)31(23(20)40-22(15)33-29-9-10-30-33)14-19(39-12-11-37-3)17-13-16(27)5-6-18(17)38-4/h5-6,9-10,13,19H,7-8,11-12,14H2,1-4H3,(H,28,35).
What are the key properties of 1-[2-(5-fluoro-2-methoxyphenyl)-2-(2-methoxyethoxy)ethyl]-5-methyl-3-(3-methyl-2-oxopyrrolidin-3-yl)-6-(triazol-2-yl)thieno[2,3-d]pyrimidine-2,4-dione?
1-[2-(5-fluoro-2-methoxyphenyl)-2-(2-methoxyethoxy)ethyl]-5-methyl-3-(3-methyl-2-oxopyrrolidin-3-yl)-6-(triazol-2-yl)thieno[2,3-d]pyrimidine-2,4-dione has a molecular weight of 572.62 g/mol, XLogP of 1.90, 10 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-methoxyethoxy)ethyl]-5-methyl-3-(3-methyl-2-oxopyrrolidin-3-yl)-6-(triazol-2-yl)thieno[2,3-d]pyrimidine-2,4-dione is sourced from PubChem (CID 129080313), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).