1-[(2,6-difluorophenyl)methyl]-3-(2-hydroxy-2-methylpropyl)-5-[[2-methoxyethyl(methyl)amino]methyl]-6-[4-(3-methoxy-2-oxopropyl)phenyl]thieno[2,3-d]pyrimidine-2,4-dione

C32H37F2N3O6S — CID 146891175

About 1-[(2,6-difluorophenyl)methyl]-3-(2-hydroxy-2-methylpropyl)-5-[[2-methoxyethyl(methyl)amino]methyl]-6-[4-(3-methoxy-2-oxopropyl)phenyl]thieno[2,3-d]pyrimidine-2,4-dione

1-[(2,6-difluorophenyl)methyl]-3-(2-hydroxy-2-methylpropyl)-5-[[2-methoxyethyl(methyl)amino]methyl]-6-[4-(3-methoxy-2-oxopropyl)phenyl]thieno[2,3-d]pyrimidine-2,4-dione (PubChem CID 146891175) has the molecular formula C32H37F2N3O6S and a molecular weight of 629.73 g/mol. Its IUPAC name is 1-[(2,6-difluorophenyl)methyl]-3-(2-hydroxy-2-methylpropyl)-5-[[2-methoxyethyl(methyl)amino]methyl]-6-[4-(3-methoxy-2-oxopropyl)phenyl]thieno[2,3-d]pyrimidine-2,4-dione.

Molecular Properties

• Compound Name: 1-[(2,6-difluorophenyl)methyl]-3-(2-hydroxy-2-methylpropyl)-5-[[2-methoxyethyl(methyl)amino]methyl]-6-[4-(3-methoxy-2-oxopropyl)phenyl]thieno[2,3-d]pyrimidine-2,4-dione
• PubChem CID: 146891175
• Molecular Formula: C32H37F2N3O6S
• Molecular Weight: 629.73 g/mol
• Exact Mass: 629.24
• IUPAC Name: 1-[(2,6-difluorophenyl)methyl]-3-(2-hydroxy-2-methylpropyl)-5-[[2-methoxyethyl(methyl)amino]methyl]-6-[4-(3-methoxy-2-oxopropyl)phenyl]thieno[2,3-d]pyrimidine-2,4-dione
• SMILES: COCCN(C)Cc1c(-c2ccc(CC(=O)COC)cc2)sc2c1c(=O)n(CC(C)(C)O)c(=O)n2Cc1c(F)cccc1F
• InChI: InChI=1S/C32H37F2N3O6S/c1-32(2,41)19-37-29(39)27-24(16-35(3)13-14-42-4)28(21-11-9-20(10-12-21)15-22(38)18-43-5)44-30(27)36(31(37)40)17-23-25(33)7-6-8-26(23)34/h6-12,41H,13-19H2,1-5H3
• InChIKey: SZRWYJGWNSYYNR-UHFFFAOYSA-N
• XLogP: 3.83
• TPSA: 103.00 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 14
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	629.73
LogP ≤ 5	3.83
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

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

The IUPAC name of 1-[(2,6-difluorophenyl)methyl]-3-(2-hydroxy-2-methylpropyl)-5-[[2-methoxyethyl(methyl)amino]methyl]-6-[4-(3-methoxy-2-oxopropyl)phenyl]thieno[2,3-d]pyrimidine-2,4-dione (CID 146891175) is 1-[(2,6-difluorophenyl)methyl]-3-(2-hydroxy-2-methylpropyl)-5-[[2-methoxyethyl(methyl)amino]methyl]-6-[4-(3-methoxy-2-oxopropyl)phenyl]thieno[2,3-d]pyrimidine-2,4-dione.

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

The canonical SMILES for 1-[(2,6-difluorophenyl)methyl]-3-(2-hydroxy-2-methylpropyl)-5-[[2-methoxyethyl(methyl)amino]methyl]-6-[4-(3-methoxy-2-oxopropyl)phenyl]thieno[2,3-d]pyrimidine-2,4-dione is COCCN(C)Cc1c(-c2ccc(CC(=O)COC)cc2)sc2c1c(=O)n(CC(C)(C)O)c(=O)n2Cc1c(F)cccc1F.

What is the InChIKey of 1-[(2,6-difluorophenyl)methyl]-3-(2-hydroxy-2-methylpropyl)-5-[[2-methoxyethyl(methyl)amino]methyl]-6-[4-(3-methoxy-2-oxopropyl)phenyl]thieno[2,3-d]pyrimidine-2,4-dione?

The InChIKey is SZRWYJGWNSYYNR-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H37F2N3O6S/c1-32(2,41)19-37-29(39)27-24(16-35(3)13-14-42-4)28(21-11-9-20(10-12-21)15-22(38)18-43-5)44-30(27)36(31(37)40)17-23-25(33)7-6-8-26(23)34/h6-12,41H,13-19H2,1-5H3.

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

1-[(2,6-difluorophenyl)methyl]-3-(2-hydroxy-2-methylpropyl)-5-[[2-methoxyethyl(methyl)amino]methyl]-6-[4-(3-methoxy-2-oxopropyl)phenyl]thieno[2,3-d]pyrimidine-2,4-dione has a molecular weight of 629.73 g/mol, XLogP of 3.83, 14 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[(2,6-difluorophenyl)methyl]-3-(2-hydroxy-2-methylpropyl)-5-[[2-methoxyethyl(methyl)amino]methyl]-6-[4-(3-methoxy-2-oxopropyl)phenyl]thieno[2,3-d]pyrimidine-2,4-dione is sourced from PubChem (CID 146891175), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).