3-(2,4-dimethoxyphenyl)-5,6-dimethyl-1-[(4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl]thieno[2,3-d]pyrimidine-2,4-dione

C25H22N4O5S — CID 3687052

About 3-(2,4-dimethoxyphenyl)-5,6-dimethyl-1-[(4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl]thieno[2,3-d]pyrimidine-2,4-dione

3-(2,4-dimethoxyphenyl)-5,6-dimethyl-1-[(4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl]thieno[2,3-d]pyrimidine-2,4-dione (PubChem CID 3687052) has the molecular formula C25H22N4O5S and a molecular weight of 490.54 g/mol. Its IUPAC name is 3-(2,4-dimethoxyphenyl)-5,6-dimethyl-1-[(4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl]thieno[2,3-d]pyrimidine-2,4-dione.

Molecular Properties

• Compound Name: 3-(2,4-dimethoxyphenyl)-5,6-dimethyl-1-[(4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl]thieno[2,3-d]pyrimidine-2,4-dione
• PubChem CID: 3687052
• Molecular Formula: C25H22N4O5S
• Molecular Weight: 490.54 g/mol
• Exact Mass: 490.13
• IUPAC Name: 3-(2,4-dimethoxyphenyl)-5,6-dimethyl-1-[(4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl]thieno[2,3-d]pyrimidine-2,4-dione
• SMILES: COc1ccc(-n2c(=O)c3c(C)c(C)sc3n(Cc3cc(=O)n4ccccc4n3)c2=O)c(OC)c1
• InChI: InChI=1S/C25H22N4O5S/c1-14-15(2)35-24-22(14)23(31)29(18-9-8-17(33-3)12-19(18)34-4)25(32)28(24)13-16-11-21(30)27-10-6-5-7-20(27)26-16/h5-12H,13H2,1-4H3
• InChIKey: PARAYPKHPUSSBG-UHFFFAOYSA-N
• XLogP: 2.90
• TPSA: 96.83 Ų
• H-Bond Acceptors: 10
• Rotatable Bonds: 5
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	490.54
LogP ≤ 5	2.90
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of 3-(2,4-dimethoxyphenyl)-5,6-dimethyl-1-[(4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl]thieno[2,3-d]pyrimidine-2,4-dione?

The IUPAC name of 3-(2,4-dimethoxyphenyl)-5,6-dimethyl-1-[(4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl]thieno[2,3-d]pyrimidine-2,4-dione (CID 3687052) is 3-(2,4-dimethoxyphenyl)-5,6-dimethyl-1-[(4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl]thieno[2,3-d]pyrimidine-2,4-dione.

What is the SMILES notation for 3-(2,4-dimethoxyphenyl)-5,6-dimethyl-1-[(4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl]thieno[2,3-d]pyrimidine-2,4-dione?

The canonical SMILES for 3-(2,4-dimethoxyphenyl)-5,6-dimethyl-1-[(4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl]thieno[2,3-d]pyrimidine-2,4-dione is COc1ccc(-n2c(=O)c3c(C)c(C)sc3n(Cc3cc(=O)n4ccccc4n3)c2=O)c(OC)c1.

What is the InChIKey of 3-(2,4-dimethoxyphenyl)-5,6-dimethyl-1-[(4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl]thieno[2,3-d]pyrimidine-2,4-dione?

The InChIKey is PARAYPKHPUSSBG-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H22N4O5S/c1-14-15(2)35-24-22(14)23(31)29(18-9-8-17(33-3)12-19(18)34-4)25(32)28(24)13-16-11-21(30)27-10-6-5-7-20(27)26-16/h5-12H,13H2,1-4H3.

What are the key properties of 3-(2,4-dimethoxyphenyl)-5,6-dimethyl-1-[(4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl]thieno[2,3-d]pyrimidine-2,4-dione?

3-(2,4-dimethoxyphenyl)-5,6-dimethyl-1-[(4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl]thieno[2,3-d]pyrimidine-2,4-dione has a molecular weight of 490.54 g/mol, XLogP of 2.90, 5 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 3-(2,4-dimethoxyphenyl)-5,6-dimethyl-1-[(4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl]thieno[2,3-d]pyrimidine-2,4-dione is sourced from PubChem (CID 3687052), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).