1-[4-[3-(1,3-benzodioxol-5-yl)-5-[[benzyl(methyl)amino]methyl]-1-[(2,6-difluorophenyl)methyl]-2,4-dioxothieno[2,3-d]pyrimidin-6-yl]phenyl]-3-methoxyurea

C37H31F2N5O6S — CID 20691984

About 1-[4-[3-(1,3-benzodioxol-5-yl)-5-[[benzyl(methyl)amino]methyl]-1-[(2,6-difluorophenyl)methyl]-2,4-dioxothieno[2,3-d]pyrimidin-6-yl]phenyl]-3-methoxyurea

1-[4-[3-(1,3-benzodioxol-5-yl)-5-[[benzyl(methyl)amino]methyl]-1-[(2,6-difluorophenyl)methyl]-2,4-dioxothieno[2,3-d]pyrimidin-6-yl]phenyl]-3-methoxyurea (PubChem CID 20691984) has the molecular formula C37H31F2N5O6S and a molecular weight of 711.75 g/mol. Its IUPAC name is 1-[4-[3-(1,3-benzodioxol-5-yl)-5-[[benzyl(methyl)amino]methyl]-1-[(2,6-difluorophenyl)methyl]-2,4-dioxothieno[2,3-d]pyrimidin-6-yl]phenyl]-3-methoxyurea.

Molecular Properties

• Compound Name: 1-[4-[3-(1,3-benzodioxol-5-yl)-5-[[benzyl(methyl)amino]methyl]-1-[(2,6-difluorophenyl)methyl]-2,4-dioxothieno[2,3-d]pyrimidin-6-yl]phenyl]-3-methoxyurea
• PubChem CID: 20691984
• Molecular Formula: C37H31F2N5O6S
• Molecular Weight: 711.75 g/mol
• Exact Mass: 711.20
• IUPAC Name: 1-[4-[3-(1,3-benzodioxol-5-yl)-5-[[benzyl(methyl)amino]methyl]-1-[(2,6-difluorophenyl)methyl]-2,4-dioxothieno[2,3-d]pyrimidin-6-yl]phenyl]-3-methoxyurea
• SMILES: CONC(=O)Nc1ccc(-c2sc3c(c2CN(C)Cc2ccccc2)c(=O)n(-c2ccc4c(c2)OCO4)c(=O)n3Cc2c(F)cccc2F)cc1
• InChI: InChI=1S/C37H31F2N5O6S/c1-42(18-22-7-4-3-5-8-22)19-27-32-34(45)44(25-15-16-30-31(17-25)50-21-49-30)37(47)43(20-26-28(38)9-6-10-29(26)39)35(32)51-33(27)23-11-13-24(14-12-23)40-36(46)41-48-2/h3-17H,18-21H2,1-2H3,(H2,40,41,46)
• InChIKey: UFKSATMKDBDIGA-UHFFFAOYSA-N
• XLogP: 6.25
• TPSA: 116.06 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 10
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	711.75
LogP ≤ 5	6.25
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-[4-[3-(1,3-benzodioxol-5-yl)-5-[[benzyl(methyl)amino]methyl]-1-[(2,6-difluorophenyl)methyl]-2,4-dioxothieno[2,3-d]pyrimidin-6-yl]phenyl]-3-methoxyurea?

The IUPAC name of 1-[4-[3-(1,3-benzodioxol-5-yl)-5-[[benzyl(methyl)amino]methyl]-1-[(2,6-difluorophenyl)methyl]-2,4-dioxothieno[2,3-d]pyrimidin-6-yl]phenyl]-3-methoxyurea (CID 20691984) is 1-[4-[3-(1,3-benzodioxol-5-yl)-5-[[benzyl(methyl)amino]methyl]-1-[(2,6-difluorophenyl)methyl]-2,4-dioxothieno[2,3-d]pyrimidin-6-yl]phenyl]-3-methoxyurea.

What is the SMILES notation for 1-[4-[3-(1,3-benzodioxol-5-yl)-5-[[benzyl(methyl)amino]methyl]-1-[(2,6-difluorophenyl)methyl]-2,4-dioxothieno[2,3-d]pyrimidin-6-yl]phenyl]-3-methoxyurea?

The canonical SMILES for 1-[4-[3-(1,3-benzodioxol-5-yl)-5-[[benzyl(methyl)amino]methyl]-1-[(2,6-difluorophenyl)methyl]-2,4-dioxothieno[2,3-d]pyrimidin-6-yl]phenyl]-3-methoxyurea is CONC(=O)Nc1ccc(-c2sc3c(c2CN(C)Cc2ccccc2)c(=O)n(-c2ccc4c(c2)OCO4)c(=O)n3Cc2c(F)cccc2F)cc1.

What is the InChIKey of 1-[4-[3-(1,3-benzodioxol-5-yl)-5-[[benzyl(methyl)amino]methyl]-1-[(2,6-difluorophenyl)methyl]-2,4-dioxothieno[2,3-d]pyrimidin-6-yl]phenyl]-3-methoxyurea?

The InChIKey is UFKSATMKDBDIGA-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H31F2N5O6S/c1-42(18-22-7-4-3-5-8-22)19-27-32-34(45)44(25-15-16-30-31(17-25)50-21-49-30)37(47)43(20-26-28(38)9-6-10-29(26)39)35(32)51-33(27)23-11-13-24(14-12-23)40-36(46)41-48-2/h3-17H,18-21H2,1-2H3,(H2,40,41,46).

What are the key properties of 1-[4-[3-(1,3-benzodioxol-5-yl)-5-[[benzyl(methyl)amino]methyl]-1-[(2,6-difluorophenyl)methyl]-2,4-dioxothieno[2,3-d]pyrimidin-6-yl]phenyl]-3-methoxyurea?

1-[4-[3-(1,3-benzodioxol-5-yl)-5-[[benzyl(methyl)amino]methyl]-1-[(2,6-difluorophenyl)methyl]-2,4-dioxothieno[2,3-d]pyrimidin-6-yl]phenyl]-3-methoxyurea has a molecular weight of 711.75 g/mol, XLogP of 6.25, 10 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[4-[3-(1,3-benzodioxol-5-yl)-5-[[benzyl(methyl)amino]methyl]-1-[(2,6-difluorophenyl)methyl]-2,4-dioxothieno[2,3-d]pyrimidin-6-yl]phenyl]-3-methoxyurea is sourced from PubChem (CID 20691984), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).