[4-[[3-bromo-4-[(2,4-difluorophenyl)methoxy]-6-methyl-2-oxo-1-pyridinyl]methyl]pyrimidin-2-yl]methanesulfinic acid

C19H16BrF2N3O4S — CID 138521393

About [4-[[3-bromo-4-[(2,4-difluorophenyl)methoxy]-6-methyl-2-oxo-1-pyridinyl]methyl]pyrimidin-2-yl]methanesulfinic acid

[4-[[3-bromo-4-[(2,4-difluorophenyl)methoxy]-6-methyl-2-oxo-1-pyridinyl]methyl]pyrimidin-2-yl]methanesulfinic acid (PubChem CID 138521393) has the molecular formula C19H16BrF2N3O4S and a molecular weight of 500.32 g/mol. Its IUPAC name is [4-[[3-bromo-4-[(2,4-difluorophenyl)methoxy]-6-methyl-2-oxo-1-pyridinyl]methyl]pyrimidin-2-yl]methanesulfinic acid.

Molecular Properties

• Compound Name: [4-[[3-bromo-4-[(2,4-difluorophenyl)methoxy]-6-methyl-2-oxo-1-pyridinyl]methyl]pyrimidin-2-yl]methanesulfinic acid
• PubChem CID: 138521393
• Molecular Formula: C19H16BrF2N3O4S
• Molecular Weight: 500.32 g/mol
• Exact Mass: 499.00
• IUPAC Name: [4-[[3-bromo-4-[(2,4-difluorophenyl)methoxy]-6-methyl-2-oxo-1-pyridinyl]methyl]pyrimidin-2-yl]methanesulfinic acid
• SMILES: Cc1cc(OCc2ccc(F)cc2F)c(Br)c(=O)n1Cc1ccnc(CS(=O)O)n1
• InChI: InChI=1S/C19H16BrF2N3O4S/c1-11-6-16(29-9-12-2-3-13(21)7-15(12)22)18(20)19(26)25(11)8-14-4-5-23-17(24-14)10-30(27)28/h2-7H,8-10H2,1H3,(H,27,28)
• InChIKey: WLMXYMJAXHQFEQ-UHFFFAOYSA-N
• XLogP: 3.34
• TPSA: 94.31 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	500.32
LogP ≤ 5	3.34
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'sulfinic_acid', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [4-[[3-bromo-4-[(2,4-difluorophenyl)methoxy]-6-methyl-2-oxo-1-pyridinyl]methyl]pyrimidin-2-yl]methanesulfinic acid?

The IUPAC name of [4-[[3-bromo-4-[(2,4-difluorophenyl)methoxy]-6-methyl-2-oxo-1-pyridinyl]methyl]pyrimidin-2-yl]methanesulfinic acid (CID 138521393) is [4-[[3-bromo-4-[(2,4-difluorophenyl)methoxy]-6-methyl-2-oxo-1-pyridinyl]methyl]pyrimidin-2-yl]methanesulfinic acid.

What is the SMILES notation for [4-[[3-bromo-4-[(2,4-difluorophenyl)methoxy]-6-methyl-2-oxo-1-pyridinyl]methyl]pyrimidin-2-yl]methanesulfinic acid?

The canonical SMILES for [4-[[3-bromo-4-[(2,4-difluorophenyl)methoxy]-6-methyl-2-oxo-1-pyridinyl]methyl]pyrimidin-2-yl]methanesulfinic acid is Cc1cc(OCc2ccc(F)cc2F)c(Br)c(=O)n1Cc1ccnc(CS(=O)O)n1.

What is the InChIKey of [4-[[3-bromo-4-[(2,4-difluorophenyl)methoxy]-6-methyl-2-oxo-1-pyridinyl]methyl]pyrimidin-2-yl]methanesulfinic acid?

The InChIKey is WLMXYMJAXHQFEQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H16BrF2N3O4S/c1-11-6-16(29-9-12-2-3-13(21)7-15(12)22)18(20)19(26)25(11)8-14-4-5-23-17(24-14)10-30(27)28/h2-7H,8-10H2,1H3,(H,27,28).

What are the key properties of [4-[[3-bromo-4-[(2,4-difluorophenyl)methoxy]-6-methyl-2-oxo-1-pyridinyl]methyl]pyrimidin-2-yl]methanesulfinic acid?

[4-[[3-bromo-4-[(2,4-difluorophenyl)methoxy]-6-methyl-2-oxo-1-pyridinyl]methyl]pyrimidin-2-yl]methanesulfinic acid has a molecular weight of 500.32 g/mol, XLogP of 3.34, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for [4-[[3-bromo-4-[(2,4-difluorophenyl)methoxy]-6-methyl-2-oxo-1-pyridinyl]methyl]pyrimidin-2-yl]methanesulfinic acid is sourced from PubChem (CID 138521393), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).