1-[4-[1-[(2,6-difluorophenyl)methyl]-5-[[methyl-[2-(triazol-1-yl)ethyl]amino]methyl]-2,4-dioxo-3-phenylthieno[2,3-d]pyrimidin-6-yl]phenyl]-3-methoxyurea

C33H30F2N8O4S — CID 53389116

About 1-[4-[1-[(2,6-difluorophenyl)methyl]-5-[[methyl-[2-(triazol-1-yl)ethyl]amino]methyl]-2,4-dioxo-3-phenylthieno[2,3-d]pyrimidin-6-yl]phenyl]-3-methoxyurea

1-[4-[1-[(2,6-difluorophenyl)methyl]-5-[[methyl-[2-(triazol-1-yl)ethyl]amino]methyl]-2,4-dioxo-3-phenylthieno[2,3-d]pyrimidin-6-yl]phenyl]-3-methoxyurea (PubChem CID 53389116) has the molecular formula C33H30F2N8O4S and a molecular weight of 672.72 g/mol. Its IUPAC name is 1-[4-[1-[(2,6-difluorophenyl)methyl]-5-[[methyl-[2-(triazol-1-yl)ethyl]amino]methyl]-2,4-dioxo-3-phenylthieno[2,3-d]pyrimidin-6-yl]phenyl]-3-methoxyurea.

Molecular Properties

• Compound Name: 1-[4-[1-[(2,6-difluorophenyl)methyl]-5-[[methyl-[2-(triazol-1-yl)ethyl]amino]methyl]-2,4-dioxo-3-phenylthieno[2,3-d]pyrimidin-6-yl]phenyl]-3-methoxyurea
• PubChem CID: 53389116
• Molecular Formula: C33H30F2N8O4S
• Molecular Weight: 672.72 g/mol
• Exact Mass: 672.21
• IUPAC Name: 1-[4-[1-[(2,6-difluorophenyl)methyl]-5-[[methyl-[2-(triazol-1-yl)ethyl]amino]methyl]-2,4-dioxo-3-phenylthieno[2,3-d]pyrimidin-6-yl]phenyl]-3-methoxyurea
• SMILES: CONC(=O)Nc1ccc(-c2sc3c(c2CN(C)CCn2ccnn2)c(=O)n(-c2ccccc2)c(=O)n3Cc2c(F)cccc2F)cc1
• InChI: InChI=1S/C33H30F2N8O4S/c1-40(17-18-41-16-15-36-39-41)19-25-28-30(44)43(23-7-4-3-5-8-23)33(46)42(20-24-26(34)9-6-10-27(24)35)31(28)48-29(25)21-11-13-22(14-12-21)37-32(45)38-47-2/h3-16H,17-20H2,1-2H3,(H2,37,38,45)
• InChIKey: VNISZKLRKNEAMG-UHFFFAOYSA-N
• XLogP: 4.61
• TPSA: 128.31 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 11
• Rotatable Bonds: 11
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	672.72
LogP ≤ 5	4.61
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	11

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-[1-[(2,6-difluorophenyl)methyl]-5-[[methyl-[2-(triazol-1-yl)ethyl]amino]methyl]-2,4-dioxo-3-phenylthieno[2,3-d]pyrimidin-6-yl]phenyl]-3-methoxyurea?

The IUPAC name of 1-[4-[1-[(2,6-difluorophenyl)methyl]-5-[[methyl-[2-(triazol-1-yl)ethyl]amino]methyl]-2,4-dioxo-3-phenylthieno[2,3-d]pyrimidin-6-yl]phenyl]-3-methoxyurea (CID 53389116) is 1-[4-[1-[(2,6-difluorophenyl)methyl]-5-[[methyl-[2-(triazol-1-yl)ethyl]amino]methyl]-2,4-dioxo-3-phenylthieno[2,3-d]pyrimidin-6-yl]phenyl]-3-methoxyurea.

What is the SMILES notation for 1-[4-[1-[(2,6-difluorophenyl)methyl]-5-[[methyl-[2-(triazol-1-yl)ethyl]amino]methyl]-2,4-dioxo-3-phenylthieno[2,3-d]pyrimidin-6-yl]phenyl]-3-methoxyurea?

The canonical SMILES for 1-[4-[1-[(2,6-difluorophenyl)methyl]-5-[[methyl-[2-(triazol-1-yl)ethyl]amino]methyl]-2,4-dioxo-3-phenylthieno[2,3-d]pyrimidin-6-yl]phenyl]-3-methoxyurea is CONC(=O)Nc1ccc(-c2sc3c(c2CN(C)CCn2ccnn2)c(=O)n(-c2ccccc2)c(=O)n3Cc2c(F)cccc2F)cc1.

What is the InChIKey of 1-[4-[1-[(2,6-difluorophenyl)methyl]-5-[[methyl-[2-(triazol-1-yl)ethyl]amino]methyl]-2,4-dioxo-3-phenylthieno[2,3-d]pyrimidin-6-yl]phenyl]-3-methoxyurea?

The InChIKey is VNISZKLRKNEAMG-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H30F2N8O4S/c1-40(17-18-41-16-15-36-39-41)19-25-28-30(44)43(23-7-4-3-5-8-23)33(46)42(20-24-26(34)9-6-10-27(24)35)31(28)48-29(25)21-11-13-22(14-12-21)37-32(45)38-47-2/h3-16H,17-20H2,1-2H3,(H2,37,38,45).

What are the key properties of 1-[4-[1-[(2,6-difluorophenyl)methyl]-5-[[methyl-[2-(triazol-1-yl)ethyl]amino]methyl]-2,4-dioxo-3-phenylthieno[2,3-d]pyrimidin-6-yl]phenyl]-3-methoxyurea?

1-[4-[1-[(2,6-difluorophenyl)methyl]-5-[[methyl-[2-(triazol-1-yl)ethyl]amino]methyl]-2,4-dioxo-3-phenylthieno[2,3-d]pyrimidin-6-yl]phenyl]-3-methoxyurea has a molecular weight of 672.72 g/mol, XLogP of 4.61, 11 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[4-[1-[(2,6-difluorophenyl)methyl]-5-[[methyl-[2-(triazol-1-yl)ethyl]amino]methyl]-2,4-dioxo-3-phenylthieno[2,3-d]pyrimidin-6-yl]phenyl]-3-methoxyurea is sourced from PubChem (CID 53389116), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).