1-[5-[5-[(dimethylamino)methyl]-1-[[2-fluoro-6-(trifluoromethyl)phenyl]methyl]-3-(6-methoxypyridazin-3-yl)-2,4-dioxothieno[2,3-d]pyrimidin-6-yl]-2-pyridinyl]-3-methoxyurea

C29H26F4N8O5S — CID 175331115

About 1-[5-[5-[(dimethylamino)methyl]-1-[[2-fluoro-6-(trifluoromethyl)phenyl]methyl]-3-(6-methoxypyridazin-3-yl)-2,4-dioxothieno[2,3-d]pyrimidin-6-yl]-2-pyridinyl]-3-methoxyurea

1-[5-[5-[(dimethylamino)methyl]-1-[[2-fluoro-6-(trifluoromethyl)phenyl]methyl]-3-(6-methoxypyridazin-3-yl)-2,4-dioxothieno[2,3-d]pyrimidin-6-yl]-2-pyridinyl]-3-methoxyurea (PubChem CID 175331115) has the molecular formula C29H26F4N8O5S and a molecular weight of 674.64 g/mol. Its IUPAC name is 1-[5-[5-[(dimethylamino)methyl]-1-[[2-fluoro-6-(trifluoromethyl)phenyl]methyl]-3-(6-methoxypyridazin-3-yl)-2,4-dioxothieno[2,3-d]pyrimidin-6-yl]-2-pyridinyl]-3-methoxyurea.

Molecular Properties

• Compound Name: 1-[5-[5-[(dimethylamino)methyl]-1-[[2-fluoro-6-(trifluoromethyl)phenyl]methyl]-3-(6-methoxypyridazin-3-yl)-2,4-dioxothieno[2,3-d]pyrimidin-6-yl]-2-pyridinyl]-3-methoxyurea
• PubChem CID: 175331115
• Molecular Formula: C29H26F4N8O5S
• Molecular Weight: 674.64 g/mol
• Exact Mass: 674.17
• IUPAC Name: 1-[5-[5-[(dimethylamino)methyl]-1-[[2-fluoro-6-(trifluoromethyl)phenyl]methyl]-3-(6-methoxypyridazin-3-yl)-2,4-dioxothieno[2,3-d]pyrimidin-6-yl]-2-pyridinyl]-3-methoxyurea
• SMILES: CONC(=O)Nc1ccc(-c2sc3c(c2CN(C)C)c(=O)n(-c2ccc(OC)nn2)c(=O)n3Cc2c(F)cccc2C(F)(F)F)cn1
• InChI: InChI=1S/C29H26F4N8O5S/c1-39(2)13-17-23-25(42)41(21-10-11-22(45-3)37-36-21)28(44)40(14-16-18(29(31,32)33)6-5-7-19(16)30)26(23)47-24(17)15-8-9-20(34-12-15)35-27(43)38-46-4/h5-12H,13-14H2,1-4H3,(H2,34,35,38,43)
• InChIKey: VHWBUHJEIYOKLP-UHFFFAOYSA-N
• XLogP: 4.03
• TPSA: 145.50 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 12
• Rotatable Bonds: 9
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	674.64
LogP ≤ 5	4.03
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-[5-[5-[(dimethylamino)methyl]-1-[[2-fluoro-6-(trifluoromethyl)phenyl]methyl]-3-(6-methoxypyridazin-3-yl)-2,4-dioxothieno[2,3-d]pyrimidin-6-yl]-2-pyridinyl]-3-methoxyurea?

The IUPAC name of 1-[5-[5-[(dimethylamino)methyl]-1-[[2-fluoro-6-(trifluoromethyl)phenyl]methyl]-3-(6-methoxypyridazin-3-yl)-2,4-dioxothieno[2,3-d]pyrimidin-6-yl]-2-pyridinyl]-3-methoxyurea (CID 175331115) is 1-[5-[5-[(dimethylamino)methyl]-1-[[2-fluoro-6-(trifluoromethyl)phenyl]methyl]-3-(6-methoxypyridazin-3-yl)-2,4-dioxothieno[2,3-d]pyrimidin-6-yl]-2-pyridinyl]-3-methoxyurea.

What is the SMILES notation for 1-[5-[5-[(dimethylamino)methyl]-1-[[2-fluoro-6-(trifluoromethyl)phenyl]methyl]-3-(6-methoxypyridazin-3-yl)-2,4-dioxothieno[2,3-d]pyrimidin-6-yl]-2-pyridinyl]-3-methoxyurea?

The canonical SMILES for 1-[5-[5-[(dimethylamino)methyl]-1-[[2-fluoro-6-(trifluoromethyl)phenyl]methyl]-3-(6-methoxypyridazin-3-yl)-2,4-dioxothieno[2,3-d]pyrimidin-6-yl]-2-pyridinyl]-3-methoxyurea is CONC(=O)Nc1ccc(-c2sc3c(c2CN(C)C)c(=O)n(-c2ccc(OC)nn2)c(=O)n3Cc2c(F)cccc2C(F)(F)F)cn1.

What is the InChIKey of 1-[5-[5-[(dimethylamino)methyl]-1-[[2-fluoro-6-(trifluoromethyl)phenyl]methyl]-3-(6-methoxypyridazin-3-yl)-2,4-dioxothieno[2,3-d]pyrimidin-6-yl]-2-pyridinyl]-3-methoxyurea?

The InChIKey is VHWBUHJEIYOKLP-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H26F4N8O5S/c1-39(2)13-17-23-25(42)41(21-10-11-22(45-3)37-36-21)28(44)40(14-16-18(29(31,32)33)6-5-7-19(16)30)26(23)47-24(17)15-8-9-20(34-12-15)35-27(43)38-46-4/h5-12H,13-14H2,1-4H3,(H2,34,35,38,43).

What are the key properties of 1-[5-[5-[(dimethylamino)methyl]-1-[[2-fluoro-6-(trifluoromethyl)phenyl]methyl]-3-(6-methoxypyridazin-3-yl)-2,4-dioxothieno[2,3-d]pyrimidin-6-yl]-2-pyridinyl]-3-methoxyurea?

1-[5-[5-[(dimethylamino)methyl]-1-[[2-fluoro-6-(trifluoromethyl)phenyl]methyl]-3-(6-methoxypyridazin-3-yl)-2,4-dioxothieno[2,3-d]pyrimidin-6-yl]-2-pyridinyl]-3-methoxyurea has a molecular weight of 674.64 g/mol, XLogP of 4.03, 9 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[5-[5-[(dimethylamino)methyl]-1-[[2-fluoro-6-(trifluoromethyl)phenyl]methyl]-3-(6-methoxypyridazin-3-yl)-2,4-dioxothieno[2,3-d]pyrimidin-6-yl]-2-pyridinyl]-3-methoxyurea is sourced from PubChem (CID 175331115), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).