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

C27H22F2N6O6S — CID 171490503

About 1-[4-[1-[(2,6-difluorophenyl)methyl]-5-(hydroxymethyl)-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-(hydroxymethyl)-3-(6-methoxypyridazin-3-yl)-2,4-dioxothieno[2,3-d]pyrimidin-6-yl]phenyl]-3-methoxyurea (PubChem CID 171490503) has the molecular formula C27H22F2N6O6S and a molecular weight of 596.57 g/mol. Its IUPAC name is 1-[4-[1-[(2,6-difluorophenyl)methyl]-5-(hydroxymethyl)-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-(hydroxymethyl)-3-(6-methoxypyridazin-3-yl)-2,4-dioxothieno[2,3-d]pyrimidin-6-yl]phenyl]-3-methoxyurea
• PubChem CID: 171490503
• Molecular Formula: C27H22F2N6O6S
• Molecular Weight: 596.57 g/mol
• Exact Mass: 596.13
• IUPAC Name: 1-[4-[1-[(2,6-difluorophenyl)methyl]-5-(hydroxymethyl)-3-(6-methoxypyridazin-3-yl)-2,4-dioxothieno[2,3-d]pyrimidin-6-yl]phenyl]-3-methoxyurea
• SMILES: CONC(=O)Nc1ccc(-c2sc3c(c2CO)c(=O)n(-c2ccc(OC)nn2)c(=O)n3Cc2c(F)cccc2F)cc1
• InChI: InChI=1S/C27H22F2N6O6S/c1-40-21-11-10-20(31-32-21)35-24(37)22-17(13-36)23(14-6-8-15(9-7-14)30-26(38)33-41-2)42-25(22)34(27(35)39)12-16-18(28)4-3-5-19(16)29/h3-11,36H,12-13H2,1-2H3,(H2,30,33,38)
• InChIKey: NIOFPNWXQXVNLW-UHFFFAOYSA-N
• XLogP: 3.18
• TPSA: 149.60 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 11
• Rotatable Bonds: 8
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	596.57
LogP ≤ 5	3.18
H-Bond Donors ≤ 5	3
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-(hydroxymethyl)-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-(hydroxymethyl)-3-(6-methoxypyridazin-3-yl)-2,4-dioxothieno[2,3-d]pyrimidin-6-yl]phenyl]-3-methoxyurea (CID 171490503) is 1-[4-[1-[(2,6-difluorophenyl)methyl]-5-(hydroxymethyl)-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-(hydroxymethyl)-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-(hydroxymethyl)-3-(6-methoxypyridazin-3-yl)-2,4-dioxothieno[2,3-d]pyrimidin-6-yl]phenyl]-3-methoxyurea is CONC(=O)Nc1ccc(-c2sc3c(c2CO)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-(hydroxymethyl)-3-(6-methoxypyridazin-3-yl)-2,4-dioxothieno[2,3-d]pyrimidin-6-yl]phenyl]-3-methoxyurea?

The InChIKey is NIOFPNWXQXVNLW-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H22F2N6O6S/c1-40-21-11-10-20(31-32-21)35-24(37)22-17(13-36)23(14-6-8-15(9-7-14)30-26(38)33-41-2)42-25(22)34(27(35)39)12-16-18(28)4-3-5-19(16)29/h3-11,36H,12-13H2,1-2H3,(H2,30,33,38).

What are the key properties of 1-[4-[1-[(2,6-difluorophenyl)methyl]-5-(hydroxymethyl)-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-(hydroxymethyl)-3-(6-methoxypyridazin-3-yl)-2,4-dioxothieno[2,3-d]pyrimidin-6-yl]phenyl]-3-methoxyurea has a molecular weight of 596.57 g/mol, XLogP of 3.18, 8 rotatable bonds, 3 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-(hydroxymethyl)-3-(6-methoxypyridazin-3-yl)-2,4-dioxothieno[2,3-d]pyrimidin-6-yl]phenyl]-3-methoxyurea is sourced from PubChem (CID 171490503), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).