1-[(2,6-difluorophenyl)methyl]-5-[[2-ethoxyethyl(methyl)amino]methyl]-6-[4-(2-oxobutyl)phenyl]-3-pyridin-2-ylthieno[2,3-d]pyrimidine-2,4-dione

C34H34F2N4O4S — CID 147137757

About 1-[(2,6-difluorophenyl)methyl]-5-[[2-ethoxyethyl(methyl)amino]methyl]-6-[4-(2-oxobutyl)phenyl]-3-pyridin-2-ylthieno[2,3-d]pyrimidine-2,4-dione

1-[(2,6-difluorophenyl)methyl]-5-[[2-ethoxyethyl(methyl)amino]methyl]-6-[4-(2-oxobutyl)phenyl]-3-pyridin-2-ylthieno[2,3-d]pyrimidine-2,4-dione (PubChem CID 147137757) has the molecular formula C34H34F2N4O4S and a molecular weight of 632.73 g/mol. Its IUPAC name is 1-[(2,6-difluorophenyl)methyl]-5-[[2-ethoxyethyl(methyl)amino]methyl]-6-[4-(2-oxobutyl)phenyl]-3-pyridin-2-ylthieno[2,3-d]pyrimidine-2,4-dione.

Molecular Properties

• Compound Name: 1-[(2,6-difluorophenyl)methyl]-5-[[2-ethoxyethyl(methyl)amino]methyl]-6-[4-(2-oxobutyl)phenyl]-3-pyridin-2-ylthieno[2,3-d]pyrimidine-2,4-dione
• PubChem CID: 147137757
• Molecular Formula: C34H34F2N4O4S
• Molecular Weight: 632.73 g/mol
• Exact Mass: 632.23
• IUPAC Name: 1-[(2,6-difluorophenyl)methyl]-5-[[2-ethoxyethyl(methyl)amino]methyl]-6-[4-(2-oxobutyl)phenyl]-3-pyridin-2-ylthieno[2,3-d]pyrimidine-2,4-dione
• SMILES: CCOCCN(C)Cc1c(-c2ccc(CC(=O)CC)cc2)sc2c1c(=O)n(-c1ccccn1)c(=O)n2Cc1c(F)cccc1F
• InChI: InChI=1S/C34H34F2N4O4S/c1-4-24(41)19-22-12-14-23(15-13-22)31-26(20-38(3)17-18-44-5-2)30-32(42)40(29-11-6-7-16-37-29)34(43)39(33(30)45-31)21-25-27(35)9-8-10-28(25)36/h6-16H,4-5,17-21H2,1-3H3
• InChIKey: BRMUCLTWAJEPLT-UHFFFAOYSA-N
• XLogP: 5.59
• TPSA: 86.43 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 13
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	632.73
LogP ≤ 5	5.59
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-[(2,6-difluorophenyl)methyl]-5-[[2-ethoxyethyl(methyl)amino]methyl]-6-[4-(2-oxobutyl)phenyl]-3-pyridin-2-ylthieno[2,3-d]pyrimidine-2,4-dione?

The IUPAC name of 1-[(2,6-difluorophenyl)methyl]-5-[[2-ethoxyethyl(methyl)amino]methyl]-6-[4-(2-oxobutyl)phenyl]-3-pyridin-2-ylthieno[2,3-d]pyrimidine-2,4-dione (CID 147137757) is 1-[(2,6-difluorophenyl)methyl]-5-[[2-ethoxyethyl(methyl)amino]methyl]-6-[4-(2-oxobutyl)phenyl]-3-pyridin-2-ylthieno[2,3-d]pyrimidine-2,4-dione.

What is the SMILES notation for 1-[(2,6-difluorophenyl)methyl]-5-[[2-ethoxyethyl(methyl)amino]methyl]-6-[4-(2-oxobutyl)phenyl]-3-pyridin-2-ylthieno[2,3-d]pyrimidine-2,4-dione?

The canonical SMILES for 1-[(2,6-difluorophenyl)methyl]-5-[[2-ethoxyethyl(methyl)amino]methyl]-6-[4-(2-oxobutyl)phenyl]-3-pyridin-2-ylthieno[2,3-d]pyrimidine-2,4-dione is CCOCCN(C)Cc1c(-c2ccc(CC(=O)CC)cc2)sc2c1c(=O)n(-c1ccccn1)c(=O)n2Cc1c(F)cccc1F.

What is the InChIKey of 1-[(2,6-difluorophenyl)methyl]-5-[[2-ethoxyethyl(methyl)amino]methyl]-6-[4-(2-oxobutyl)phenyl]-3-pyridin-2-ylthieno[2,3-d]pyrimidine-2,4-dione?

The InChIKey is BRMUCLTWAJEPLT-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H34F2N4O4S/c1-4-24(41)19-22-12-14-23(15-13-22)31-26(20-38(3)17-18-44-5-2)30-32(42)40(29-11-6-7-16-37-29)34(43)39(33(30)45-31)21-25-27(35)9-8-10-28(25)36/h6-16H,4-5,17-21H2,1-3H3.

What are the key properties of 1-[(2,6-difluorophenyl)methyl]-5-[[2-ethoxyethyl(methyl)amino]methyl]-6-[4-(2-oxobutyl)phenyl]-3-pyridin-2-ylthieno[2,3-d]pyrimidine-2,4-dione?

1-[(2,6-difluorophenyl)methyl]-5-[[2-ethoxyethyl(methyl)amino]methyl]-6-[4-(2-oxobutyl)phenyl]-3-pyridin-2-ylthieno[2,3-d]pyrimidine-2,4-dione has a molecular weight of 632.73 g/mol, XLogP of 5.59, 13 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[(2,6-difluorophenyl)methyl]-5-[[2-ethoxyethyl(methyl)amino]methyl]-6-[4-(2-oxobutyl)phenyl]-3-pyridin-2-ylthieno[2,3-d]pyrimidine-2,4-dione is sourced from PubChem (CID 147137757), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).