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

C30H27F3N6O5S — CID 175331132

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

1-[5-[1-[(2,6-difluorophenyl)methyl]-5-[(dimethylamino)methyl]-3-(2-fluoro-3-methoxyphenyl)-2,4-dioxothieno[2,3-d]pyrimidin-6-yl]-2-pyridinyl]-3-methoxyurea (PubChem CID 175331132) has the molecular formula C30H27F3N6O5S and a molecular weight of 640.64 g/mol. Its IUPAC name is 1-[5-[1-[(2,6-difluorophenyl)methyl]-5-[(dimethylamino)methyl]-3-(2-fluoro-3-methoxyphenyl)-2,4-dioxothieno[2,3-d]pyrimidin-6-yl]-2-pyridinyl]-3-methoxyurea.

Molecular Properties

• Compound Name: 1-[5-[1-[(2,6-difluorophenyl)methyl]-5-[(dimethylamino)methyl]-3-(2-fluoro-3-methoxyphenyl)-2,4-dioxothieno[2,3-d]pyrimidin-6-yl]-2-pyridinyl]-3-methoxyurea
• PubChem CID: 175331132
• Molecular Formula: C30H27F3N6O5S
• Molecular Weight: 640.64 g/mol
• Exact Mass: 640.17
• IUPAC Name: 1-[5-[1-[(2,6-difluorophenyl)methyl]-5-[(dimethylamino)methyl]-3-(2-fluoro-3-methoxyphenyl)-2,4-dioxothieno[2,3-d]pyrimidin-6-yl]-2-pyridinyl]-3-methoxyurea
• SMILES: CONC(=O)Nc1ccc(-c2sc3c(c2CN(C)C)c(=O)n(-c2cccc(OC)c2F)c(=O)n3Cc2c(F)cccc2F)cn1
• InChI: InChI=1S/C30H27F3N6O5S/c1-37(2)14-18-24-27(40)39(21-9-6-10-22(43-3)25(21)33)30(42)38(15-17-19(31)7-5-8-20(17)32)28(24)45-26(18)16-11-12-23(34-13-16)35-29(41)36-44-4/h5-13H,14-15H2,1-4H3,(H2,34,35,36,41)
• InChIKey: BOZTYUSTCNCLKE-UHFFFAOYSA-N
• XLogP: 4.49
• TPSA: 119.72 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 9
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	640.64
LogP ≤ 5	4.49
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-[5-[1-[(2,6-difluorophenyl)methyl]-5-[(dimethylamino)methyl]-3-(2-fluoro-3-methoxyphenyl)-2,4-dioxothieno[2,3-d]pyrimidin-6-yl]-2-pyridinyl]-3-methoxyurea?

The IUPAC name of 1-[5-[1-[(2,6-difluorophenyl)methyl]-5-[(dimethylamino)methyl]-3-(2-fluoro-3-methoxyphenyl)-2,4-dioxothieno[2,3-d]pyrimidin-6-yl]-2-pyridinyl]-3-methoxyurea (CID 175331132) is 1-[5-[1-[(2,6-difluorophenyl)methyl]-5-[(dimethylamino)methyl]-3-(2-fluoro-3-methoxyphenyl)-2,4-dioxothieno[2,3-d]pyrimidin-6-yl]-2-pyridinyl]-3-methoxyurea.

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

The canonical SMILES for 1-[5-[1-[(2,6-difluorophenyl)methyl]-5-[(dimethylamino)methyl]-3-(2-fluoro-3-methoxyphenyl)-2,4-dioxothieno[2,3-d]pyrimidin-6-yl]-2-pyridinyl]-3-methoxyurea is CONC(=O)Nc1ccc(-c2sc3c(c2CN(C)C)c(=O)n(-c2cccc(OC)c2F)c(=O)n3Cc2c(F)cccc2F)cn1.

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

The InChIKey is BOZTYUSTCNCLKE-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H27F3N6O5S/c1-37(2)14-18-24-27(40)39(21-9-6-10-22(43-3)25(21)33)30(42)38(15-17-19(31)7-5-8-20(17)32)28(24)45-26(18)16-11-12-23(34-13-16)35-29(41)36-44-4/h5-13H,14-15H2,1-4H3,(H2,34,35,36,41).

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

1-[5-[1-[(2,6-difluorophenyl)methyl]-5-[(dimethylamino)methyl]-3-(2-fluoro-3-methoxyphenyl)-2,4-dioxothieno[2,3-d]pyrimidin-6-yl]-2-pyridinyl]-3-methoxyurea has a molecular weight of 640.64 g/mol, XLogP of 4.49, 9 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[5-[1-[(2,6-difluorophenyl)methyl]-5-[(dimethylamino)methyl]-3-(2-fluoro-3-methoxyphenyl)-2,4-dioxothieno[2,3-d]pyrimidin-6-yl]-2-pyridinyl]-3-methoxyurea is sourced from PubChem (CID 175331132), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).