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

C29H31F4N5O5S — CID 154540572

About 1-[4-[1-[(2,6-difluorophenyl)methyl]-3-(2,2-difluoropropyl)-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-(2,2-difluoropropyl)-5-[[2-methoxyethyl(methyl)amino]methyl]-2,4-dioxothieno[2,3-d]pyrimidin-6-yl]phenyl]-3-methoxyurea (PubChem CID 154540572) has the molecular formula C29H31F4N5O5S and a molecular weight of 637.66 g/mol. Its IUPAC name is 1-[4-[1-[(2,6-difluorophenyl)methyl]-3-(2,2-difluoropropyl)-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-(2,2-difluoropropyl)-5-[[2-methoxyethyl(methyl)amino]methyl]-2,4-dioxothieno[2,3-d]pyrimidin-6-yl]phenyl]-3-methoxyurea
• PubChem CID: 154540572
• Molecular Formula: C29H31F4N5O5S
• Molecular Weight: 637.66 g/mol
• Exact Mass: 637.20
• IUPAC Name: 1-[4-[1-[(2,6-difluorophenyl)methyl]-3-(2,2-difluoropropyl)-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(CC(C)(F)F)c(=O)n2Cc1c(F)cccc1F
• InChI: InChI=1S/C29H31F4N5O5S/c1-29(32,33)16-38-25(39)23-20(14-36(2)12-13-42-3)24(17-8-10-18(11-9-17)34-27(40)35-43-4)44-26(23)37(28(38)41)15-19-21(30)6-5-7-22(19)31/h5-11H,12-16H2,1-4H3,(H2,34,35,40)
• InChIKey: CPDYOFGGEGFTOB-UHFFFAOYSA-N
• XLogP: 4.63
• TPSA: 106.83 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 12
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	637.66
LogP ≤ 5	4.63
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

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-(2,2-difluoropropyl)-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-(2,2-difluoropropyl)-5-[[2-methoxyethyl(methyl)amino]methyl]-2,4-dioxothieno[2,3-d]pyrimidin-6-yl]phenyl]-3-methoxyurea (CID 154540572) is 1-[4-[1-[(2,6-difluorophenyl)methyl]-3-(2,2-difluoropropyl)-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-(2,2-difluoropropyl)-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-(2,2-difluoropropyl)-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(CC(C)(F)F)c(=O)n2Cc1c(F)cccc1F.

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

The InChIKey is CPDYOFGGEGFTOB-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H31F4N5O5S/c1-29(32,33)16-38-25(39)23-20(14-36(2)12-13-42-3)24(17-8-10-18(11-9-17)34-27(40)35-43-4)44-26(23)37(28(38)41)15-19-21(30)6-5-7-22(19)31/h5-11H,12-16H2,1-4H3,(H2,34,35,40).

What are the key properties of 1-[4-[1-[(2,6-difluorophenyl)methyl]-3-(2,2-difluoropropyl)-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-(2,2-difluoropropyl)-5-[[2-methoxyethyl(methyl)amino]methyl]-2,4-dioxothieno[2,3-d]pyrimidin-6-yl]phenyl]-3-methoxyurea has a molecular weight of 637.66 g/mol, XLogP of 4.63, 12 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[4-[1-[(2,6-difluorophenyl)methyl]-3-(2,2-difluoropropyl)-5-[[2-methoxyethyl(methyl)amino]methyl]-2,4-dioxothieno[2,3-d]pyrimidin-6-yl]phenyl]-3-methoxyurea is sourced from PubChem (CID 154540572), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).