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

C35H30F2N4O3S — CID 11017929

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

6-(4-aminophenyl)-5-[[benzyl(methyl)amino]methyl]-1-[(2,6-difluorophenyl)methyl]-3-(3-methoxyphenyl)thieno[2,3-d]pyrimidine-2,4-dione (PubChem CID 11017929) has the molecular formula C35H30F2N4O3S and a molecular weight of 624.71 g/mol. Its IUPAC name is 6-(4-aminophenyl)-5-[[benzyl(methyl)amino]methyl]-1-[(2,6-difluorophenyl)methyl]-3-(3-methoxyphenyl)thieno[2,3-d]pyrimidine-2,4-dione.

Molecular Properties

• Compound Name: 6-(4-aminophenyl)-5-[[benzyl(methyl)amino]methyl]-1-[(2,6-difluorophenyl)methyl]-3-(3-methoxyphenyl)thieno[2,3-d]pyrimidine-2,4-dione
• PubChem CID: 11017929
• Molecular Formula: C35H30F2N4O3S
• Molecular Weight: 624.71 g/mol
• Exact Mass: 624.20
• IUPAC Name: 6-(4-aminophenyl)-5-[[benzyl(methyl)amino]methyl]-1-[(2,6-difluorophenyl)methyl]-3-(3-methoxyphenyl)thieno[2,3-d]pyrimidine-2,4-dione
• SMILES: COc1cccc(-n2c(=O)c3c(CN(C)Cc4ccccc4)c(-c4ccc(N)cc4)sc3n(Cc3c(F)cccc3F)c2=O)c1
• InChI: InChI=1S/C35H30F2N4O3S/c1-39(19-22-8-4-3-5-9-22)20-28-31-33(42)41(25-10-6-11-26(18-25)44-2)35(43)40(21-27-29(36)12-7-13-30(27)37)34(31)45-32(28)23-14-16-24(38)17-15-23/h3-18H,19-21,38H2,1-2H3
• InChIKey: JHYVSULGTMMINX-UHFFFAOYSA-N
• XLogP: 6.43
• TPSA: 82.49 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	624.71
LogP ≤ 5	6.43
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of 6-(4-aminophenyl)-5-[[benzyl(methyl)amino]methyl]-1-[(2,6-difluorophenyl)methyl]-3-(3-methoxyphenyl)thieno[2,3-d]pyrimidine-2,4-dione (CID 11017929) is 6-(4-aminophenyl)-5-[[benzyl(methyl)amino]methyl]-1-[(2,6-difluorophenyl)methyl]-3-(3-methoxyphenyl)thieno[2,3-d]pyrimidine-2,4-dione.

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

The canonical SMILES for 6-(4-aminophenyl)-5-[[benzyl(methyl)amino]methyl]-1-[(2,6-difluorophenyl)methyl]-3-(3-methoxyphenyl)thieno[2,3-d]pyrimidine-2,4-dione is COc1cccc(-n2c(=O)c3c(CN(C)Cc4ccccc4)c(-c4ccc(N)cc4)sc3n(Cc3c(F)cccc3F)c2=O)c1.

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

The InChIKey is JHYVSULGTMMINX-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H30F2N4O3S/c1-39(19-22-8-4-3-5-9-22)20-28-31-33(42)41(25-10-6-11-26(18-25)44-2)35(43)40(21-27-29(36)12-7-13-30(27)37)34(31)45-32(28)23-14-16-24(38)17-15-23/h3-18H,19-21,38H2,1-2H3.

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

6-(4-aminophenyl)-5-[[benzyl(methyl)amino]methyl]-1-[(2,6-difluorophenyl)methyl]-3-(3-methoxyphenyl)thieno[2,3-d]pyrimidine-2,4-dione has a molecular weight of 624.71 g/mol, XLogP of 6.43, 9 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 6-(4-aminophenyl)-5-[[benzyl(methyl)amino]methyl]-1-[(2,6-difluorophenyl)methyl]-3-(3-methoxyphenyl)thieno[2,3-d]pyrimidine-2,4-dione is sourced from PubChem (CID 11017929), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).