1-(2-methoxyethyl)-5-methyl-3-(2-phenylethyl)-6-(pyrrolidin-1-ylmethyl)thieno[2,3-d]pyrimidine-2,4-dione

C23H29N3O3S — CID 155523200

IUPAC1-(2-methoxyethyl)-5-methyl-3-(2-phenylethyl)-6-(pyrrolidin-1-ylmethyl)thieno[2,3-d]pyrimidine-2,4-dione
SMILESCOCCn1c(=O)n(CCc2ccccc2)c(=O)c2c(C)c(CN3CCCC3)sc21
InChIInChI=1S/C23H29N3O3S/c1-17-19(16-24-11-6-7-12-24)30-22-20(17)21(27)25(23(28)26(22)14-15-29-2)13-10-18-8-4-3-5-9-18/h3-5,8-9H,6-7,10-16H2,1-2H3
InChIKeyABAQWAPMAZBEMR-UHFFFAOYSA-N
MW427.57 g/mol
LogP3.02
Rot. Bonds8

About 1-(2-methoxyethyl)-5-methyl-3-(2-phenylethyl)-6-(pyrrolidin-1-ylmethyl)thieno[2,3-d]pyrimidine-2,4-dione

1-(2-methoxyethyl)-5-methyl-3-(2-phenylethyl)-6-(pyrrolidin-1-ylmethyl)thieno[2,3-d]pyrimidine-2,4-dione (PubChem CID 155523200) has the molecular formula C23H29N3O3S and a molecular weight of 427.57 g/mol. Its IUPAC name is 1-(2-methoxyethyl)-5-methyl-3-(2-phenylethyl)-6-(pyrrolidin-1-ylmethyl)thieno[2,3-d]pyrimidine-2,4-dione.

Molecular Properties

Compound Name1-(2-methoxyethyl)-5-methyl-3-(2-phenylethyl)-6-(pyrrolidin-1-ylmethyl)thieno[2,3-d]pyrimidine-2,4-dione
PubChem CID155523200
Molecular FormulaC23H29N3O3S
Molecular Weight427.57 g/mol
Exact Mass427.19
IUPAC Name1-(2-methoxyethyl)-5-methyl-3-(2-phenylethyl)-6-(pyrrolidin-1-ylmethyl)thieno[2,3-d]pyrimidine-2,4-dione
SMILESCOCCn1c(=O)n(CCc2ccccc2)c(=O)c2c(C)c(CN3CCCC3)sc21
InChIInChI=1S/C23H29N3O3S/c1-17-19(16-24-11-6-7-12-24)30-22-20(17)21(27)25(23(28)26(22)14-15-29-2)13-10-18-8-4-3-5-9-18/h3-5,8-9H,6-7,10-16H2,1-2H3
InChIKeyABAQWAPMAZBEMR-UHFFFAOYSA-N
XLogP3.02
TPSA56.47 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.57
LogP ≤ 53.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 1-(2-methoxyethyl)-5-methyl-3-(2-phenylethyl)-6-(pyrrolidin-1-ylmethyl)thieno[2,3-d]pyrimidine-2,4-dione?
The IUPAC name of 1-(2-methoxyethyl)-5-methyl-3-(2-phenylethyl)-6-(pyrrolidin-1-ylmethyl)thieno[2,3-d]pyrimidine-2,4-dione (CID 155523200) is 1-(2-methoxyethyl)-5-methyl-3-(2-phenylethyl)-6-(pyrrolidin-1-ylmethyl)thieno[2,3-d]pyrimidine-2,4-dione.
What is the SMILES notation for 1-(2-methoxyethyl)-5-methyl-3-(2-phenylethyl)-6-(pyrrolidin-1-ylmethyl)thieno[2,3-d]pyrimidine-2,4-dione?
The canonical SMILES for 1-(2-methoxyethyl)-5-methyl-3-(2-phenylethyl)-6-(pyrrolidin-1-ylmethyl)thieno[2,3-d]pyrimidine-2,4-dione is COCCn1c(=O)n(CCc2ccccc2)c(=O)c2c(C)c(CN3CCCC3)sc21.
What is the InChIKey of 1-(2-methoxyethyl)-5-methyl-3-(2-phenylethyl)-6-(pyrrolidin-1-ylmethyl)thieno[2,3-d]pyrimidine-2,4-dione?
The InChIKey is ABAQWAPMAZBEMR-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H29N3O3S/c1-17-19(16-24-11-6-7-12-24)30-22-20(17)21(27)25(23(28)26(22)14-15-29-2)13-10-18-8-4-3-5-9-18/h3-5,8-9H,6-7,10-16H2,1-2H3.
What are the key properties of 1-(2-methoxyethyl)-5-methyl-3-(2-phenylethyl)-6-(pyrrolidin-1-ylmethyl)thieno[2,3-d]pyrimidine-2,4-dione?
1-(2-methoxyethyl)-5-methyl-3-(2-phenylethyl)-6-(pyrrolidin-1-ylmethyl)thieno[2,3-d]pyrimidine-2,4-dione has a molecular weight of 427.57 g/mol, XLogP of 3.02, 8 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-methoxyethyl)-5-methyl-3-(2-phenylethyl)-6-(pyrrolidin-1-ylmethyl)thieno[2,3-d]pyrimidine-2,4-dione is sourced from PubChem (CID 155523200), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).