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

C30H29F2N7O5S — CID 172851677

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

1-[4-[1-[(2,6-difluorophenyl)methyl]-5-[2-(dimethylamino)ethyl]-3-(6-methoxypyridazin-3-yl)-2,4-dioxothieno[2,3-d]pyrimidin-6-yl]phenyl]-3-methoxyurea (PubChem CID 172851677) has the molecular formula C30H29F2N7O5S and a molecular weight of 637.67 g/mol. Its IUPAC name is 1-[4-[1-[(2,6-difluorophenyl)methyl]-5-[2-(dimethylamino)ethyl]-3-(6-methoxypyridazin-3-yl)-2,4-dioxothieno[2,3-d]pyrimidin-6-yl]phenyl]-3-methoxyurea.

Molecular Properties

• Compound Name: 1-[4-[1-[(2,6-difluorophenyl)methyl]-5-[2-(dimethylamino)ethyl]-3-(6-methoxypyridazin-3-yl)-2,4-dioxothieno[2,3-d]pyrimidin-6-yl]phenyl]-3-methoxyurea
• PubChem CID: 172851677
• Molecular Formula: C30H29F2N7O5S
• Molecular Weight: 637.67 g/mol
• Exact Mass: 637.19
• IUPAC Name: 1-[4-[1-[(2,6-difluorophenyl)methyl]-5-[2-(dimethylamino)ethyl]-3-(6-methoxypyridazin-3-yl)-2,4-dioxothieno[2,3-d]pyrimidin-6-yl]phenyl]-3-methoxyurea
• SMILES: CONC(=O)Nc1ccc(-c2sc3c(c2CCN(C)C)c(=O)n(-c2ccc(OC)nn2)c(=O)n3Cc2c(F)cccc2F)cc1
• InChI: InChI=1S/C30H29F2N7O5S/c1-37(2)15-14-19-25-27(40)39(23-12-13-24(43-3)35-34-23)30(42)38(16-20-21(31)6-5-7-22(20)32)28(25)45-26(19)17-8-10-18(11-9-17)33-29(41)36-44-4/h5-13H,14-16H2,1-4H3,(H2,33,36,41)
• InChIKey: YDQQAKSEINXKRN-UHFFFAOYSA-N
• XLogP: 3.79
• TPSA: 132.61 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 11
• Rotatable Bonds: 10
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	637.67
LogP ≤ 5	3.79
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-[2-(dimethylamino)ethyl]-3-(6-methoxypyridazin-3-yl)-2,4-dioxothieno[2,3-d]pyrimidin-6-yl]phenyl]-3-methoxyurea?

The IUPAC name of 1-[4-[1-[(2,6-difluorophenyl)methyl]-5-[2-(dimethylamino)ethyl]-3-(6-methoxypyridazin-3-yl)-2,4-dioxothieno[2,3-d]pyrimidin-6-yl]phenyl]-3-methoxyurea (CID 172851677) is 1-[4-[1-[(2,6-difluorophenyl)methyl]-5-[2-(dimethylamino)ethyl]-3-(6-methoxypyridazin-3-yl)-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]-5-[2-(dimethylamino)ethyl]-3-(6-methoxypyridazin-3-yl)-2,4-dioxothieno[2,3-d]pyrimidin-6-yl]phenyl]-3-methoxyurea?

The canonical SMILES for 1-[4-[1-[(2,6-difluorophenyl)methyl]-5-[2-(dimethylamino)ethyl]-3-(6-methoxypyridazin-3-yl)-2,4-dioxothieno[2,3-d]pyrimidin-6-yl]phenyl]-3-methoxyurea is CONC(=O)Nc1ccc(-c2sc3c(c2CCN(C)C)c(=O)n(-c2ccc(OC)nn2)c(=O)n3Cc2c(F)cccc2F)cc1.

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

The InChIKey is YDQQAKSEINXKRN-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H29F2N7O5S/c1-37(2)15-14-19-25-27(40)39(23-12-13-24(43-3)35-34-23)30(42)38(16-20-21(31)6-5-7-22(20)32)28(25)45-26(19)17-8-10-18(11-9-17)33-29(41)36-44-4/h5-13H,14-16H2,1-4H3,(H2,33,36,41).

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

1-[4-[1-[(2,6-difluorophenyl)methyl]-5-[2-(dimethylamino)ethyl]-3-(6-methoxypyridazin-3-yl)-2,4-dioxothieno[2,3-d]pyrimidin-6-yl]phenyl]-3-methoxyurea has a molecular weight of 637.67 g/mol, XLogP of 3.79, 10 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-[2-(dimethylamino)ethyl]-3-(6-methoxypyridazin-3-yl)-2,4-dioxothieno[2,3-d]pyrimidin-6-yl]phenyl]-3-methoxyurea is sourced from PubChem (CID 172851677), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).