5-[[benzyl(methyl)amino]methyl]-1-[(2,6-difluorophenyl)methyl]-3,6-bis(4-methoxyphenyl)thieno[2,3-d]pyrimidine-2,4-dione

C36H31F2N3O4S — CID 15462663

About 5-[[benzyl(methyl)amino]methyl]-1-[(2,6-difluorophenyl)methyl]-3,6-bis(4-methoxyphenyl)thieno[2,3-d]pyrimidine-2,4-dione

5-[[benzyl(methyl)amino]methyl]-1-[(2,6-difluorophenyl)methyl]-3,6-bis(4-methoxyphenyl)thieno[2,3-d]pyrimidine-2,4-dione (PubChem CID 15462663) has the molecular formula C36H31F2N3O4S and a molecular weight of 639.72 g/mol. Its IUPAC name is 5-[[benzyl(methyl)amino]methyl]-1-[(2,6-difluorophenyl)methyl]-3,6-bis(4-methoxyphenyl)thieno[2,3-d]pyrimidine-2,4-dione.

Molecular Properties

• Compound Name: 5-[[benzyl(methyl)amino]methyl]-1-[(2,6-difluorophenyl)methyl]-3,6-bis(4-methoxyphenyl)thieno[2,3-d]pyrimidine-2,4-dione
• PubChem CID: 15462663
• Molecular Formula: C36H31F2N3O4S
• Molecular Weight: 639.72 g/mol
• Exact Mass: 639.20
• IUPAC Name: 5-[[benzyl(methyl)amino]methyl]-1-[(2,6-difluorophenyl)methyl]-3,6-bis(4-methoxyphenyl)thieno[2,3-d]pyrimidine-2,4-dione
• SMILES: COc1ccc(-c2sc3c(c2CN(C)Cc2ccccc2)c(=O)n(-c2ccc(OC)cc2)c(=O)n3Cc2c(F)cccc2F)cc1
• InChI: InChI=1S/C36H31F2N3O4S/c1-39(20-23-8-5-4-6-9-23)21-29-32-34(42)41(25-14-18-27(45-3)19-15-25)36(43)40(22-28-30(37)10-7-11-31(28)38)35(32)46-33(29)24-12-16-26(44-2)17-13-24/h4-19H,20-22H2,1-3H3
• InChIKey: DVRDBLNROJDZCT-UHFFFAOYSA-N
• XLogP: 6.86
• TPSA: 65.70 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 10
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	639.72
LogP ≤ 5	6.86
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 5-[[benzyl(methyl)amino]methyl]-1-[(2,6-difluorophenyl)methyl]-3,6-bis(4-methoxyphenyl)thieno[2,3-d]pyrimidine-2,4-dione?

The IUPAC name of 5-[[benzyl(methyl)amino]methyl]-1-[(2,6-difluorophenyl)methyl]-3,6-bis(4-methoxyphenyl)thieno[2,3-d]pyrimidine-2,4-dione (CID 15462663) is 5-[[benzyl(methyl)amino]methyl]-1-[(2,6-difluorophenyl)methyl]-3,6-bis(4-methoxyphenyl)thieno[2,3-d]pyrimidine-2,4-dione.

What is the SMILES notation for 5-[[benzyl(methyl)amino]methyl]-1-[(2,6-difluorophenyl)methyl]-3,6-bis(4-methoxyphenyl)thieno[2,3-d]pyrimidine-2,4-dione?

The canonical SMILES for 5-[[benzyl(methyl)amino]methyl]-1-[(2,6-difluorophenyl)methyl]-3,6-bis(4-methoxyphenyl)thieno[2,3-d]pyrimidine-2,4-dione is COc1ccc(-c2sc3c(c2CN(C)Cc2ccccc2)c(=O)n(-c2ccc(OC)cc2)c(=O)n3Cc2c(F)cccc2F)cc1.

What is the InChIKey of 5-[[benzyl(methyl)amino]methyl]-1-[(2,6-difluorophenyl)methyl]-3,6-bis(4-methoxyphenyl)thieno[2,3-d]pyrimidine-2,4-dione?

The InChIKey is DVRDBLNROJDZCT-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H31F2N3O4S/c1-39(20-23-8-5-4-6-9-23)21-29-32-34(42)41(25-14-18-27(45-3)19-15-25)36(43)40(22-28-30(37)10-7-11-31(28)38)35(32)46-33(29)24-12-16-26(44-2)17-13-24/h4-19H,20-22H2,1-3H3.

What are the key properties of 5-[[benzyl(methyl)amino]methyl]-1-[(2,6-difluorophenyl)methyl]-3,6-bis(4-methoxyphenyl)thieno[2,3-d]pyrimidine-2,4-dione?

5-[[benzyl(methyl)amino]methyl]-1-[(2,6-difluorophenyl)methyl]-3,6-bis(4-methoxyphenyl)thieno[2,3-d]pyrimidine-2,4-dione has a molecular weight of 639.72 g/mol, XLogP of 6.86, 10 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[[benzyl(methyl)amino]methyl]-1-[(2,6-difluorophenyl)methyl]-3,6-bis(4-methoxyphenyl)thieno[2,3-d]pyrimidine-2,4-dione is sourced from PubChem (CID 15462663), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).