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

C27H22F2N6O5S — CID 165401814

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

1-[2-[1-[(2,6-difluorophenyl)methyl]-3-(6-methoxypyridazin-3-yl)-5-methyl-2,4-dioxothieno[2,3-d]pyrimidin-6-yl]phenyl]-3-methoxyurea (PubChem CID 165401814) has the molecular formula C27H22F2N6O5S and a molecular weight of 580.57 g/mol. Its IUPAC name is 1-[2-[1-[(2,6-difluorophenyl)methyl]-3-(6-methoxypyridazin-3-yl)-5-methyl-2,4-dioxothieno[2,3-d]pyrimidin-6-yl]phenyl]-3-methoxyurea.

Molecular Properties

• Compound Name: 1-[2-[1-[(2,6-difluorophenyl)methyl]-3-(6-methoxypyridazin-3-yl)-5-methyl-2,4-dioxothieno[2,3-d]pyrimidin-6-yl]phenyl]-3-methoxyurea
• PubChem CID: 165401814
• Molecular Formula: C27H22F2N6O5S
• Molecular Weight: 580.57 g/mol
• Exact Mass: 580.13
• IUPAC Name: 1-[2-[1-[(2,6-difluorophenyl)methyl]-3-(6-methoxypyridazin-3-yl)-5-methyl-2,4-dioxothieno[2,3-d]pyrimidin-6-yl]phenyl]-3-methoxyurea
• SMILES: CONC(=O)Nc1ccccc1-c1sc2c(c1C)c(=O)n(-c1ccc(OC)nn1)c(=O)n2Cc1c(F)cccc1F
• InChI: InChI=1S/C27H22F2N6O5S/c1-14-22-24(36)35(20-11-12-21(39-2)32-31-20)27(38)34(13-16-17(28)8-6-9-18(16)29)25(22)41-23(14)15-7-4-5-10-19(15)30-26(37)33-40-3/h4-12H,13H2,1-3H3,(H2,30,33,37)
• InChIKey: QZCIQEMOGXAVBS-UHFFFAOYSA-N
• XLogP: 4.00
• TPSA: 129.37 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 7
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	580.57
LogP ≤ 5	4.00
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-[2-[1-[(2,6-difluorophenyl)methyl]-3-(6-methoxypyridazin-3-yl)-5-methyl-2,4-dioxothieno[2,3-d]pyrimidin-6-yl]phenyl]-3-methoxyurea?

The IUPAC name of 1-[2-[1-[(2,6-difluorophenyl)methyl]-3-(6-methoxypyridazin-3-yl)-5-methyl-2,4-dioxothieno[2,3-d]pyrimidin-6-yl]phenyl]-3-methoxyurea (CID 165401814) is 1-[2-[1-[(2,6-difluorophenyl)methyl]-3-(6-methoxypyridazin-3-yl)-5-methyl-2,4-dioxothieno[2,3-d]pyrimidin-6-yl]phenyl]-3-methoxyurea.

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

The canonical SMILES for 1-[2-[1-[(2,6-difluorophenyl)methyl]-3-(6-methoxypyridazin-3-yl)-5-methyl-2,4-dioxothieno[2,3-d]pyrimidin-6-yl]phenyl]-3-methoxyurea is CONC(=O)Nc1ccccc1-c1sc2c(c1C)c(=O)n(-c1ccc(OC)nn1)c(=O)n2Cc1c(F)cccc1F.

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

The InChIKey is QZCIQEMOGXAVBS-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H22F2N6O5S/c1-14-22-24(36)35(20-11-12-21(39-2)32-31-20)27(38)34(13-16-17(28)8-6-9-18(16)29)25(22)41-23(14)15-7-4-5-10-19(15)30-26(37)33-40-3/h4-12H,13H2,1-3H3,(H2,30,33,37).

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

1-[2-[1-[(2,6-difluorophenyl)methyl]-3-(6-methoxypyridazin-3-yl)-5-methyl-2,4-dioxothieno[2,3-d]pyrimidin-6-yl]phenyl]-3-methoxyurea has a molecular weight of 580.57 g/mol, XLogP of 4.00, 7 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[2-[1-[(2,6-difluorophenyl)methyl]-3-(6-methoxypyridazin-3-yl)-5-methyl-2,4-dioxothieno[2,3-d]pyrimidin-6-yl]phenyl]-3-methoxyurea is sourced from PubChem (CID 165401814), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).