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

C26H29FN6O6S — CID 129080229

IUPAC3-(1-ethyl-2-oxopyrrolidin-3-yl)-1-[2-(5-fluoro-2-methoxyphenyl)-2-(2-hydroxyethoxy)ethyl]-5-methyl-6-(triazol-2-yl)thieno[2,3-d]pyrimidine-2,4-dione
SMILESCCN1CCC(n2c(=O)c3c(C)c(-n4nccn4)sc3n(CC(OCCO)c3cc(F)ccc3OC)c2=O)C1=O
InChIInChI=1S/C26H29FN6O6S/c1-4-30-10-7-18(22(30)35)32-23(36)21-15(2)24(33-28-8-9-29-33)40-25(21)31(26(32)37)14-20(39-12-11-34)17-13-16(27)5-6-19(17)38-3/h5-6,8-9,13,18,20,34H,4,7,10-12,14H2,1-3H3
InChIKeyHADXUTFMHBNPAD-UHFFFAOYSA-N
MW572.62 g/mol
LogP1.81
Rot. Bonds10

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

3-(1-ethyl-2-oxopyrrolidin-3-yl)-1-[2-(5-fluoro-2-methoxyphenyl)-2-(2-hydroxyethoxy)ethyl]-5-methyl-6-(triazol-2-yl)thieno[2,3-d]pyrimidine-2,4-dione (PubChem CID 129080229) has the molecular formula C26H29FN6O6S and a molecular weight of 572.62 g/mol. Its IUPAC name is 3-(1-ethyl-2-oxopyrrolidin-3-yl)-1-[2-(5-fluoro-2-methoxyphenyl)-2-(2-hydroxyethoxy)ethyl]-5-methyl-6-(triazol-2-yl)thieno[2,3-d]pyrimidine-2,4-dione.

Molecular Properties

Compound Name3-(1-ethyl-2-oxopyrrolidin-3-yl)-1-[2-(5-fluoro-2-methoxyphenyl)-2-(2-hydroxyethoxy)ethyl]-5-methyl-6-(triazol-2-yl)thieno[2,3-d]pyrimidine-2,4-dione
PubChem CID129080229
Molecular FormulaC26H29FN6O6S
Molecular Weight572.62 g/mol
Exact Mass572.19
IUPAC Name3-(1-ethyl-2-oxopyrrolidin-3-yl)-1-[2-(5-fluoro-2-methoxyphenyl)-2-(2-hydroxyethoxy)ethyl]-5-methyl-6-(triazol-2-yl)thieno[2,3-d]pyrimidine-2,4-dione
SMILESCCN1CCC(n2c(=O)c3c(C)c(-n4nccn4)sc3n(CC(OCCO)c3cc(F)ccc3OC)c2=O)C1=O
InChIInChI=1S/C26H29FN6O6S/c1-4-30-10-7-18(22(30)35)32-23(36)21-15(2)24(33-28-8-9-29-33)40-25(21)31(26(32)37)14-20(39-12-11-34)17-13-16(27)5-6-19(17)38-3/h5-6,8-9,13,18,20,34H,4,7,10-12,14H2,1-3H3
InChIKeyHADXUTFMHBNPAD-UHFFFAOYSA-N
XLogP1.81
TPSA133.71 Ų
H-Bond Donors1
H-Bond Acceptors12
Rotatable Bonds10
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500572.62
LogP ≤ 51.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1012

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Frequently Asked Questions

What is the IUPAC name of 3-(1-ethyl-2-oxopyrrolidin-3-yl)-1-[2-(5-fluoro-2-methoxyphenyl)-2-(2-hydroxyethoxy)ethyl]-5-methyl-6-(triazol-2-yl)thieno[2,3-d]pyrimidine-2,4-dione?
The IUPAC name of 3-(1-ethyl-2-oxopyrrolidin-3-yl)-1-[2-(5-fluoro-2-methoxyphenyl)-2-(2-hydroxyethoxy)ethyl]-5-methyl-6-(triazol-2-yl)thieno[2,3-d]pyrimidine-2,4-dione (CID 129080229) is 3-(1-ethyl-2-oxopyrrolidin-3-yl)-1-[2-(5-fluoro-2-methoxyphenyl)-2-(2-hydroxyethoxy)ethyl]-5-methyl-6-(triazol-2-yl)thieno[2,3-d]pyrimidine-2,4-dione.
What is the SMILES notation for 3-(1-ethyl-2-oxopyrrolidin-3-yl)-1-[2-(5-fluoro-2-methoxyphenyl)-2-(2-hydroxyethoxy)ethyl]-5-methyl-6-(triazol-2-yl)thieno[2,3-d]pyrimidine-2,4-dione?
The canonical SMILES for 3-(1-ethyl-2-oxopyrrolidin-3-yl)-1-[2-(5-fluoro-2-methoxyphenyl)-2-(2-hydroxyethoxy)ethyl]-5-methyl-6-(triazol-2-yl)thieno[2,3-d]pyrimidine-2,4-dione is CCN1CCC(n2c(=O)c3c(C)c(-n4nccn4)sc3n(CC(OCCO)c3cc(F)ccc3OC)c2=O)C1=O.
What is the InChIKey of 3-(1-ethyl-2-oxopyrrolidin-3-yl)-1-[2-(5-fluoro-2-methoxyphenyl)-2-(2-hydroxyethoxy)ethyl]-5-methyl-6-(triazol-2-yl)thieno[2,3-d]pyrimidine-2,4-dione?
The InChIKey is HADXUTFMHBNPAD-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H29FN6O6S/c1-4-30-10-7-18(22(30)35)32-23(36)21-15(2)24(33-28-8-9-29-33)40-25(21)31(26(32)37)14-20(39-12-11-34)17-13-16(27)5-6-19(17)38-3/h5-6,8-9,13,18,20,34H,4,7,10-12,14H2,1-3H3.
What are the key properties of 3-(1-ethyl-2-oxopyrrolidin-3-yl)-1-[2-(5-fluoro-2-methoxyphenyl)-2-(2-hydroxyethoxy)ethyl]-5-methyl-6-(triazol-2-yl)thieno[2,3-d]pyrimidine-2,4-dione?
3-(1-ethyl-2-oxopyrrolidin-3-yl)-1-[2-(5-fluoro-2-methoxyphenyl)-2-(2-hydroxyethoxy)ethyl]-5-methyl-6-(triazol-2-yl)thieno[2,3-d]pyrimidine-2,4-dione has a molecular weight of 572.62 g/mol, XLogP of 1.81, 10 rotatable bonds, 1 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1-ethyl-2-oxopyrrolidin-3-yl)-1-[2-(5-fluoro-2-methoxyphenyl)-2-(2-hydroxyethoxy)ethyl]-5-methyl-6-(triazol-2-yl)thieno[2,3-d]pyrimidine-2,4-dione is sourced from PubChem (CID 129080229), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).