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

C35H35F2N3O3S — CID 15462665

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

5-[[benzyl(methyl)amino]methyl]-3-cyclohexyl-1-[(2,6-difluorophenyl)methyl]-6-(4-methoxyphenyl)thieno[2,3-d]pyrimidine-2,4-dione (PubChem CID 15462665) has the molecular formula C35H35F2N3O3S and a molecular weight of 615.75 g/mol. Its IUPAC name is 5-[[benzyl(methyl)amino]methyl]-3-cyclohexyl-1-[(2,6-difluorophenyl)methyl]-6-(4-methoxyphenyl)thieno[2,3-d]pyrimidine-2,4-dione.

Molecular Properties

• Compound Name: 5-[[benzyl(methyl)amino]methyl]-3-cyclohexyl-1-[(2,6-difluorophenyl)methyl]-6-(4-methoxyphenyl)thieno[2,3-d]pyrimidine-2,4-dione
• PubChem CID: 15462665
• Molecular Formula: C35H35F2N3O3S
• Molecular Weight: 615.75 g/mol
• Exact Mass: 615.24
• IUPAC Name: 5-[[benzyl(methyl)amino]methyl]-3-cyclohexyl-1-[(2,6-difluorophenyl)methyl]-6-(4-methoxyphenyl)thieno[2,3-d]pyrimidine-2,4-dione
• SMILES: COc1ccc(-c2sc3c(c2CN(C)Cc2ccccc2)c(=O)n(C2CCCCC2)c(=O)n3Cc2c(F)cccc2F)cc1
• InChI: InChI=1S/C35H35F2N3O3S/c1-38(20-23-10-5-3-6-11-23)21-28-31-33(41)40(25-12-7-4-8-13-25)35(42)39(22-27-29(36)14-9-15-30(27)37)34(31)44-32(28)24-16-18-26(43-2)19-17-24/h3,5-6,9-11,14-19,25H,4,7-8,12-13,20-22H2,1-2H3
• InChIKey: QBBCUXWNGPGVPA-UHFFFAOYSA-N
• XLogP: 7.36
• TPSA: 56.47 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	615.75
LogP ≤ 5	7.36
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

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

The IUPAC name of 5-[[benzyl(methyl)amino]methyl]-3-cyclohexyl-1-[(2,6-difluorophenyl)methyl]-6-(4-methoxyphenyl)thieno[2,3-d]pyrimidine-2,4-dione (CID 15462665) is 5-[[benzyl(methyl)amino]methyl]-3-cyclohexyl-1-[(2,6-difluorophenyl)methyl]-6-(4-methoxyphenyl)thieno[2,3-d]pyrimidine-2,4-dione.

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

The canonical SMILES for 5-[[benzyl(methyl)amino]methyl]-3-cyclohexyl-1-[(2,6-difluorophenyl)methyl]-6-(4-methoxyphenyl)thieno[2,3-d]pyrimidine-2,4-dione is COc1ccc(-c2sc3c(c2CN(C)Cc2ccccc2)c(=O)n(C2CCCCC2)c(=O)n3Cc2c(F)cccc2F)cc1.

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

The InChIKey is QBBCUXWNGPGVPA-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H35F2N3O3S/c1-38(20-23-10-5-3-6-11-23)21-28-31-33(41)40(25-12-7-4-8-13-25)35(42)39(22-27-29(36)14-9-15-30(27)37)34(31)44-32(28)24-16-18-26(43-2)19-17-24/h3,5-6,9-11,14-19,25H,4,7-8,12-13,20-22H2,1-2H3.

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

5-[[benzyl(methyl)amino]methyl]-3-cyclohexyl-1-[(2,6-difluorophenyl)methyl]-6-(4-methoxyphenyl)thieno[2,3-d]pyrimidine-2,4-dione has a molecular weight of 615.75 g/mol, XLogP of 7.36, 9 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[[benzyl(methyl)amino]methyl]-3-cyclohexyl-1-[(2,6-difluorophenyl)methyl]-6-(4-methoxyphenyl)thieno[2,3-d]pyrimidine-2,4-dione is sourced from PubChem (CID 15462665), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).