3-benzyl-2-(ethoxymethyl)-5-[3-fluoro-4-(6-fluoro-2-methyl-3-pyridinyl)phenyl]sulfonyl-6-hydroxypyrimidin-4-one

C26H23F2N3O5S — CID 139292797

IUPAC3-benzyl-2-(ethoxymethyl)-5-[3-fluoro-4-(6-fluoro-2-methyl-3-pyridinyl)phenyl]sulfonyl-6-hydroxypyrimidin-4-one
SMILESCCOCc1nc(O)c(S(=O)(=O)c2ccc(-c3ccc(F)nc3C)c(F)c2)c(=O)n1Cc1ccccc1
InChIInChI=1S/C26H23F2N3O5S/c1-3-36-15-23-30-25(32)24(26(33)31(23)14-17-7-5-4-6-8-17)37(34,35)18-9-10-20(21(27)13-18)19-11-12-22(28)29-16(19)2/h4-13,32H,3,14-15H2,1-2H3
InChIKeyPKVLVMFSPNRLSZ-UHFFFAOYSA-N
MW527.55 g/mol
LogP4.02
Rot. Bonds8

About 3-benzyl-2-(ethoxymethyl)-5-[3-fluoro-4-(6-fluoro-2-methyl-3-pyridinyl)phenyl]sulfonyl-6-hydroxypyrimidin-4-one

3-benzyl-2-(ethoxymethyl)-5-[3-fluoro-4-(6-fluoro-2-methyl-3-pyridinyl)phenyl]sulfonyl-6-hydroxypyrimidin-4-one (PubChem CID 139292797) has the molecular formula C26H23F2N3O5S and a molecular weight of 527.55 g/mol. Its IUPAC name is 3-benzyl-2-(ethoxymethyl)-5-[3-fluoro-4-(6-fluoro-2-methyl-3-pyridinyl)phenyl]sulfonyl-6-hydroxypyrimidin-4-one.

Molecular Properties

Compound Name3-benzyl-2-(ethoxymethyl)-5-[3-fluoro-4-(6-fluoro-2-methyl-3-pyridinyl)phenyl]sulfonyl-6-hydroxypyrimidin-4-one
PubChem CID139292797
Molecular FormulaC26H23F2N3O5S
Molecular Weight527.55 g/mol
Exact Mass527.13
IUPAC Name3-benzyl-2-(ethoxymethyl)-5-[3-fluoro-4-(6-fluoro-2-methyl-3-pyridinyl)phenyl]sulfonyl-6-hydroxypyrimidin-4-one
SMILESCCOCc1nc(O)c(S(=O)(=O)c2ccc(-c3ccc(F)nc3C)c(F)c2)c(=O)n1Cc1ccccc1
InChIInChI=1S/C26H23F2N3O5S/c1-3-36-15-23-30-25(32)24(26(33)31(23)14-17-7-5-4-6-8-17)37(34,35)18-9-10-20(21(27)13-18)19-11-12-22(28)29-16(19)2/h4-13,32H,3,14-15H2,1-2H3
InChIKeyPKVLVMFSPNRLSZ-UHFFFAOYSA-N
XLogP4.02
TPSA111.38 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500527.55
LogP ≤ 54.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Related Compounds

US10508104, Example 388
CID 138697454
US10508104, Example 341
CID 138697456
US10508104, Example 150
CID 138697459
US10508104, Example 148
CID 138697468
US10508104, Example 344
CID 138697477
US10508104, Example 171
CID 138697487
US10508104, Example 446
CID 138697492
US10508104, Example 331
CID 138697496
US10508104, Example 179
CID 138697505
US10508104, Example 152
CID 138697511
US10508104, Example 461
CID 138697526
US10508104, Example 131
CID 138697538

Frequently Asked Questions

What is the IUPAC name of 3-benzyl-2-(ethoxymethyl)-5-[3-fluoro-4-(6-fluoro-2-methyl-3-pyridinyl)phenyl]sulfonyl-6-hydroxypyrimidin-4-one?
The IUPAC name of 3-benzyl-2-(ethoxymethyl)-5-[3-fluoro-4-(6-fluoro-2-methyl-3-pyridinyl)phenyl]sulfonyl-6-hydroxypyrimidin-4-one (CID 139292797) is 3-benzyl-2-(ethoxymethyl)-5-[3-fluoro-4-(6-fluoro-2-methyl-3-pyridinyl)phenyl]sulfonyl-6-hydroxypyrimidin-4-one.
What is the SMILES notation for 3-benzyl-2-(ethoxymethyl)-5-[3-fluoro-4-(6-fluoro-2-methyl-3-pyridinyl)phenyl]sulfonyl-6-hydroxypyrimidin-4-one?
The canonical SMILES for 3-benzyl-2-(ethoxymethyl)-5-[3-fluoro-4-(6-fluoro-2-methyl-3-pyridinyl)phenyl]sulfonyl-6-hydroxypyrimidin-4-one is CCOCc1nc(O)c(S(=O)(=O)c2ccc(-c3ccc(F)nc3C)c(F)c2)c(=O)n1Cc1ccccc1.
What is the InChIKey of 3-benzyl-2-(ethoxymethyl)-5-[3-fluoro-4-(6-fluoro-2-methyl-3-pyridinyl)phenyl]sulfonyl-6-hydroxypyrimidin-4-one?
The InChIKey is PKVLVMFSPNRLSZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H23F2N3O5S/c1-3-36-15-23-30-25(32)24(26(33)31(23)14-17-7-5-4-6-8-17)37(34,35)18-9-10-20(21(27)13-18)19-11-12-22(28)29-16(19)2/h4-13,32H,3,14-15H2,1-2H3.
What are the key properties of 3-benzyl-2-(ethoxymethyl)-5-[3-fluoro-4-(6-fluoro-2-methyl-3-pyridinyl)phenyl]sulfonyl-6-hydroxypyrimidin-4-one?
3-benzyl-2-(ethoxymethyl)-5-[3-fluoro-4-(6-fluoro-2-methyl-3-pyridinyl)phenyl]sulfonyl-6-hydroxypyrimidin-4-one has a molecular weight of 527.55 g/mol, XLogP of 4.02, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-benzyl-2-(ethoxymethyl)-5-[3-fluoro-4-(6-fluoro-2-methyl-3-pyridinyl)phenyl]sulfonyl-6-hydroxypyrimidin-4-one is sourced from PubChem (CID 139292797), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).