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

C33H34FN3O4S — CID 21263389

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

5-[[benzyl(methyl)amino]methyl]-1-[(2-fluorophenyl)methyl]-6-(4-methoxyphenyl)-3-(3-methoxypropyl)thieno[2,3-d]pyrimidine-2,4-dione (PubChem CID 21263389) has the molecular formula C33H34FN3O4S and a molecular weight of 587.72 g/mol. Its IUPAC name is 5-[[benzyl(methyl)amino]methyl]-1-[(2-fluorophenyl)methyl]-6-(4-methoxyphenyl)-3-(3-methoxypropyl)thieno[2,3-d]pyrimidine-2,4-dione.

Molecular Properties

• Compound Name: 5-[[benzyl(methyl)amino]methyl]-1-[(2-fluorophenyl)methyl]-6-(4-methoxyphenyl)-3-(3-methoxypropyl)thieno[2,3-d]pyrimidine-2,4-dione
• PubChem CID: 21263389
• Molecular Formula: C33H34FN3O4S
• Molecular Weight: 587.72 g/mol
• Exact Mass: 587.23
• IUPAC Name: 5-[[benzyl(methyl)amino]methyl]-1-[(2-fluorophenyl)methyl]-6-(4-methoxyphenyl)-3-(3-methoxypropyl)thieno[2,3-d]pyrimidine-2,4-dione
• SMILES: COCCCn1c(=O)c2c(CN(C)Cc3ccccc3)c(-c3ccc(OC)cc3)sc2n(Cc2ccccc2F)c1=O
• InChI: InChI=1S/C33H34FN3O4S/c1-35(20-23-10-5-4-6-11-23)22-27-29-31(38)36(18-9-19-40-2)33(39)37(21-25-12-7-8-13-28(25)34)32(29)42-30(27)24-14-16-26(41-3)17-15-24/h4-8,10-17H,9,18-22H2,1-3H3
• InChIKey: VUEOVYATDCOSOW-UHFFFAOYSA-N
• XLogP: 5.76
• TPSA: 65.70 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 12
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	587.72
LogP ≤ 5	5.76
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of 5-[[benzyl(methyl)amino]methyl]-1-[(2-fluorophenyl)methyl]-6-(4-methoxyphenyl)-3-(3-methoxypropyl)thieno[2,3-d]pyrimidine-2,4-dione (CID 21263389) is 5-[[benzyl(methyl)amino]methyl]-1-[(2-fluorophenyl)methyl]-6-(4-methoxyphenyl)-3-(3-methoxypropyl)thieno[2,3-d]pyrimidine-2,4-dione.

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

The canonical SMILES for 5-[[benzyl(methyl)amino]methyl]-1-[(2-fluorophenyl)methyl]-6-(4-methoxyphenyl)-3-(3-methoxypropyl)thieno[2,3-d]pyrimidine-2,4-dione is COCCCn1c(=O)c2c(CN(C)Cc3ccccc3)c(-c3ccc(OC)cc3)sc2n(Cc2ccccc2F)c1=O.

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

The InChIKey is VUEOVYATDCOSOW-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H34FN3O4S/c1-35(20-23-10-5-4-6-11-23)22-27-29-31(38)36(18-9-19-40-2)33(39)37(21-25-12-7-8-13-28(25)34)32(29)42-30(27)24-14-16-26(41-3)17-15-24/h4-8,10-17H,9,18-22H2,1-3H3.

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

5-[[benzyl(methyl)amino]methyl]-1-[(2-fluorophenyl)methyl]-6-(4-methoxyphenyl)-3-(3-methoxypropyl)thieno[2,3-d]pyrimidine-2,4-dione has a molecular weight of 587.72 g/mol, XLogP of 5.76, 12 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-fluorophenyl)methyl]-6-(4-methoxyphenyl)-3-(3-methoxypropyl)thieno[2,3-d]pyrimidine-2,4-dione is sourced from PubChem (CID 21263389), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).