5,6-dimethyl-3-(2-phenylethyl)-1-(pyridin-3-ylmethyl)thieno[2,3-d]pyrimidine-2,4-dione

C22H21N3O2S — CID 126853166

IUPAC5,6-dimethyl-3-(2-phenylethyl)-1-(pyridin-3-ylmethyl)thieno[2,3-d]pyrimidine-2,4-dione
SMILESCc1sc2c(c1C)c(=O)n(CCc1ccccc1)c(=O)n2Cc1cccnc1
InChIInChI=1S/C22H21N3O2S/c1-15-16(2)28-21-19(15)20(26)24(12-10-17-7-4-3-5-8-17)22(27)25(21)14-18-9-6-11-23-13-18/h3-9,11,13H,10,12,14H2,1-2H3
InChIKeyVBCGILCYUOKAGH-UHFFFAOYSA-N
MW391.50 g/mol
LogP3.53
Rot. Bonds5

About 5,6-dimethyl-3-(2-phenylethyl)-1-(pyridin-3-ylmethyl)thieno[2,3-d]pyrimidine-2,4-dione

5,6-dimethyl-3-(2-phenylethyl)-1-(pyridin-3-ylmethyl)thieno[2,3-d]pyrimidine-2,4-dione (PubChem CID 126853166) has the molecular formula C22H21N3O2S and a molecular weight of 391.50 g/mol. Its IUPAC name is 5,6-dimethyl-3-(2-phenylethyl)-1-(pyridin-3-ylmethyl)thieno[2,3-d]pyrimidine-2,4-dione.

Molecular Properties

Compound Name5,6-dimethyl-3-(2-phenylethyl)-1-(pyridin-3-ylmethyl)thieno[2,3-d]pyrimidine-2,4-dione
PubChem CID126853166
Molecular FormulaC22H21N3O2S
Molecular Weight391.50 g/mol
Exact Mass391.14
IUPAC Name5,6-dimethyl-3-(2-phenylethyl)-1-(pyridin-3-ylmethyl)thieno[2,3-d]pyrimidine-2,4-dione
SMILESCc1sc2c(c1C)c(=O)n(CCc1ccccc1)c(=O)n2Cc1cccnc1
InChIInChI=1S/C22H21N3O2S/c1-15-16(2)28-21-19(15)20(26)24(12-10-17-7-4-3-5-8-17)22(27)25(21)14-18-9-6-11-23-13-18/h3-9,11,13H,10,12,14H2,1-2H3
InChIKeyVBCGILCYUOKAGH-UHFFFAOYSA-N
XLogP3.53
TPSA56.89 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.50
LogP ≤ 53.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 5,6-dimethyl-3-(2-phenylethyl)-1-(pyridin-3-ylmethyl)thieno[2,3-d]pyrimidine-2,4-dione?
The IUPAC name of 5,6-dimethyl-3-(2-phenylethyl)-1-(pyridin-3-ylmethyl)thieno[2,3-d]pyrimidine-2,4-dione (CID 126853166) is 5,6-dimethyl-3-(2-phenylethyl)-1-(pyridin-3-ylmethyl)thieno[2,3-d]pyrimidine-2,4-dione.
What is the SMILES notation for 5,6-dimethyl-3-(2-phenylethyl)-1-(pyridin-3-ylmethyl)thieno[2,3-d]pyrimidine-2,4-dione?
The canonical SMILES for 5,6-dimethyl-3-(2-phenylethyl)-1-(pyridin-3-ylmethyl)thieno[2,3-d]pyrimidine-2,4-dione is Cc1sc2c(c1C)c(=O)n(CCc1ccccc1)c(=O)n2Cc1cccnc1.
What is the InChIKey of 5,6-dimethyl-3-(2-phenylethyl)-1-(pyridin-3-ylmethyl)thieno[2,3-d]pyrimidine-2,4-dione?
The InChIKey is VBCGILCYUOKAGH-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21N3O2S/c1-15-16(2)28-21-19(15)20(26)24(12-10-17-7-4-3-5-8-17)22(27)25(21)14-18-9-6-11-23-13-18/h3-9,11,13H,10,12,14H2,1-2H3.
What are the key properties of 5,6-dimethyl-3-(2-phenylethyl)-1-(pyridin-3-ylmethyl)thieno[2,3-d]pyrimidine-2,4-dione?
5,6-dimethyl-3-(2-phenylethyl)-1-(pyridin-3-ylmethyl)thieno[2,3-d]pyrimidine-2,4-dione has a molecular weight of 391.50 g/mol, XLogP of 3.53, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5,6-dimethyl-3-(2-phenylethyl)-1-(pyridin-3-ylmethyl)thieno[2,3-d]pyrimidine-2,4-dione is sourced from PubChem (CID 126853166), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).