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

C29H33F2N5O6S — CID 53386756

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

1-[4-[1-[(2,6-difluorophenyl)methyl]-3-(2-methoxyethyl)-5-[[2-methoxyethyl(methyl)amino]methyl]-2,4-dioxothieno[2,3-d]pyrimidin-6-yl]phenyl]-3-methoxyurea (PubChem CID 53386756) has the molecular formula C29H33F2N5O6S and a molecular weight of 617.68 g/mol. Its IUPAC name is 1-[4-[1-[(2,6-difluorophenyl)methyl]-3-(2-methoxyethyl)-5-[[2-methoxyethyl(methyl)amino]methyl]-2,4-dioxothieno[2,3-d]pyrimidin-6-yl]phenyl]-3-methoxyurea.

Molecular Properties

• Compound Name: 1-[4-[1-[(2,6-difluorophenyl)methyl]-3-(2-methoxyethyl)-5-[[2-methoxyethyl(methyl)amino]methyl]-2,4-dioxothieno[2,3-d]pyrimidin-6-yl]phenyl]-3-methoxyurea
• PubChem CID: 53386756
• Molecular Formula: C29H33F2N5O6S
• Molecular Weight: 617.68 g/mol
• Exact Mass: 617.21
• IUPAC Name: 1-[4-[1-[(2,6-difluorophenyl)methyl]-3-(2-methoxyethyl)-5-[[2-methoxyethyl(methyl)amino]methyl]-2,4-dioxothieno[2,3-d]pyrimidin-6-yl]phenyl]-3-methoxyurea
• SMILES: COCCN(C)Cc1c(-c2ccc(NC(=O)NOC)cc2)sc2c1c(=O)n(CCOC)c(=O)n2Cc1c(F)cccc1F
• InChI: InChI=1S/C29H33F2N5O6S/c1-34(12-14-40-2)16-21-24-26(37)35(13-15-41-3)29(39)36(17-20-22(30)6-5-7-23(20)31)27(24)43-25(21)18-8-10-19(11-9-18)32-28(38)33-42-4/h5-11H,12-17H2,1-4H3,(H2,32,33,38)
• InChIKey: QRTSHMJMRAGQCG-UHFFFAOYSA-N
• XLogP: 3.63
• TPSA: 116.06 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 13
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	617.68
LogP ≤ 5	3.63
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-[1-[(2,6-difluorophenyl)methyl]-3-(2-methoxyethyl)-5-[[2-methoxyethyl(methyl)amino]methyl]-2,4-dioxothieno[2,3-d]pyrimidin-6-yl]phenyl]-3-methoxyurea?

The IUPAC name of 1-[4-[1-[(2,6-difluorophenyl)methyl]-3-(2-methoxyethyl)-5-[[2-methoxyethyl(methyl)amino]methyl]-2,4-dioxothieno[2,3-d]pyrimidin-6-yl]phenyl]-3-methoxyurea (CID 53386756) is 1-[4-[1-[(2,6-difluorophenyl)methyl]-3-(2-methoxyethyl)-5-[[2-methoxyethyl(methyl)amino]methyl]-2,4-dioxothieno[2,3-d]pyrimidin-6-yl]phenyl]-3-methoxyurea.

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

The canonical SMILES for 1-[4-[1-[(2,6-difluorophenyl)methyl]-3-(2-methoxyethyl)-5-[[2-methoxyethyl(methyl)amino]methyl]-2,4-dioxothieno[2,3-d]pyrimidin-6-yl]phenyl]-3-methoxyurea is COCCN(C)Cc1c(-c2ccc(NC(=O)NOC)cc2)sc2c1c(=O)n(CCOC)c(=O)n2Cc1c(F)cccc1F.

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

The InChIKey is QRTSHMJMRAGQCG-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H33F2N5O6S/c1-34(12-14-40-2)16-21-24-26(37)35(13-15-41-3)29(39)36(17-20-22(30)6-5-7-23(20)31)27(24)43-25(21)18-8-10-19(11-9-18)32-28(38)33-42-4/h5-11H,12-17H2,1-4H3,(H2,32,33,38).

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

1-[4-[1-[(2,6-difluorophenyl)methyl]-3-(2-methoxyethyl)-5-[[2-methoxyethyl(methyl)amino]methyl]-2,4-dioxothieno[2,3-d]pyrimidin-6-yl]phenyl]-3-methoxyurea has a molecular weight of 617.68 g/mol, XLogP of 3.63, 13 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[4-[1-[(2,6-difluorophenyl)methyl]-3-(2-methoxyethyl)-5-[[2-methoxyethyl(methyl)amino]methyl]-2,4-dioxothieno[2,3-d]pyrimidin-6-yl]phenyl]-3-methoxyurea is sourced from PubChem (CID 53386756), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).