1-[(2,6-difluorophenyl)methyl]-5-[[2-methoxyethyl(methyl)amino]methyl]-3-(1-methylimidazol-2-yl)-6-[4-(2-oxobutyl)phenyl]thieno[2,3-d]pyrimidine-2,4-dione

C32H33F2N5O4S — CID 146831840

About 1-[(2,6-difluorophenyl)methyl]-5-[[2-methoxyethyl(methyl)amino]methyl]-3-(1-methylimidazol-2-yl)-6-[4-(2-oxobutyl)phenyl]thieno[2,3-d]pyrimidine-2,4-dione

1-[(2,6-difluorophenyl)methyl]-5-[[2-methoxyethyl(methyl)amino]methyl]-3-(1-methylimidazol-2-yl)-6-[4-(2-oxobutyl)phenyl]thieno[2,3-d]pyrimidine-2,4-dione (PubChem CID 146831840) has the molecular formula C32H33F2N5O4S and a molecular weight of 621.71 g/mol. Its IUPAC name is 1-[(2,6-difluorophenyl)methyl]-5-[[2-methoxyethyl(methyl)amino]methyl]-3-(1-methylimidazol-2-yl)-6-[4-(2-oxobutyl)phenyl]thieno[2,3-d]pyrimidine-2,4-dione.

Molecular Properties

• Compound Name: 1-[(2,6-difluorophenyl)methyl]-5-[[2-methoxyethyl(methyl)amino]methyl]-3-(1-methylimidazol-2-yl)-6-[4-(2-oxobutyl)phenyl]thieno[2,3-d]pyrimidine-2,4-dione
• PubChem CID: 146831840
• Molecular Formula: C32H33F2N5O4S
• Molecular Weight: 621.71 g/mol
• Exact Mass: 621.22
• IUPAC Name: 1-[(2,6-difluorophenyl)methyl]-5-[[2-methoxyethyl(methyl)amino]methyl]-3-(1-methylimidazol-2-yl)-6-[4-(2-oxobutyl)phenyl]thieno[2,3-d]pyrimidine-2,4-dione
• SMILES: CCC(=O)Cc1ccc(-c2sc3c(c2CN(C)CCOC)c(=O)n(-c2nccn2C)c(=O)n3Cc2c(F)cccc2F)cc1
• InChI: InChI=1S/C32H33F2N5O4S/c1-5-22(40)17-20-9-11-21(12-10-20)28-24(18-36(2)15-16-43-4)27-29(41)39(31-35-13-14-37(31)3)32(42)38(30(27)44-28)19-23-25(33)7-6-8-26(23)34/h6-14H,5,15-19H2,1-4H3
• InChIKey: SEIVMCYUJDJAIM-UHFFFAOYSA-N
• XLogP: 4.54
• TPSA: 91.36 Ų
• H-Bond Acceptors: 10
• Rotatable Bonds: 12
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	621.71
LogP ≤ 5	4.54
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of 1-[(2,6-difluorophenyl)methyl]-5-[[2-methoxyethyl(methyl)amino]methyl]-3-(1-methylimidazol-2-yl)-6-[4-(2-oxobutyl)phenyl]thieno[2,3-d]pyrimidine-2,4-dione?

The IUPAC name of 1-[(2,6-difluorophenyl)methyl]-5-[[2-methoxyethyl(methyl)amino]methyl]-3-(1-methylimidazol-2-yl)-6-[4-(2-oxobutyl)phenyl]thieno[2,3-d]pyrimidine-2,4-dione (CID 146831840) is 1-[(2,6-difluorophenyl)methyl]-5-[[2-methoxyethyl(methyl)amino]methyl]-3-(1-methylimidazol-2-yl)-6-[4-(2-oxobutyl)phenyl]thieno[2,3-d]pyrimidine-2,4-dione.

What is the SMILES notation for 1-[(2,6-difluorophenyl)methyl]-5-[[2-methoxyethyl(methyl)amino]methyl]-3-(1-methylimidazol-2-yl)-6-[4-(2-oxobutyl)phenyl]thieno[2,3-d]pyrimidine-2,4-dione?

The canonical SMILES for 1-[(2,6-difluorophenyl)methyl]-5-[[2-methoxyethyl(methyl)amino]methyl]-3-(1-methylimidazol-2-yl)-6-[4-(2-oxobutyl)phenyl]thieno[2,3-d]pyrimidine-2,4-dione is CCC(=O)Cc1ccc(-c2sc3c(c2CN(C)CCOC)c(=O)n(-c2nccn2C)c(=O)n3Cc2c(F)cccc2F)cc1.

What is the InChIKey of 1-[(2,6-difluorophenyl)methyl]-5-[[2-methoxyethyl(methyl)amino]methyl]-3-(1-methylimidazol-2-yl)-6-[4-(2-oxobutyl)phenyl]thieno[2,3-d]pyrimidine-2,4-dione?

The InChIKey is SEIVMCYUJDJAIM-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H33F2N5O4S/c1-5-22(40)17-20-9-11-21(12-10-20)28-24(18-36(2)15-16-43-4)27-29(41)39(31-35-13-14-37(31)3)32(42)38(30(27)44-28)19-23-25(33)7-6-8-26(23)34/h6-14H,5,15-19H2,1-4H3.

What are the key properties of 1-[(2,6-difluorophenyl)methyl]-5-[[2-methoxyethyl(methyl)amino]methyl]-3-(1-methylimidazol-2-yl)-6-[4-(2-oxobutyl)phenyl]thieno[2,3-d]pyrimidine-2,4-dione?

1-[(2,6-difluorophenyl)methyl]-5-[[2-methoxyethyl(methyl)amino]methyl]-3-(1-methylimidazol-2-yl)-6-[4-(2-oxobutyl)phenyl]thieno[2,3-d]pyrimidine-2,4-dione has a molecular weight of 621.71 g/mol, XLogP of 4.54, 12 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[(2,6-difluorophenyl)methyl]-5-[[2-methoxyethyl(methyl)amino]methyl]-3-(1-methylimidazol-2-yl)-6-[4-(2-oxobutyl)phenyl]thieno[2,3-d]pyrimidine-2,4-dione is sourced from PubChem (CID 146831840), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).