2-[2-fluoro-4-[4-hydroxy-1-[(1R)-2-methoxy-1-phenylethyl]-6-oxo-2-(propan-2-yloxymethyl)pyrimidin-5-yl]sulfonylphenyl]benzamide

C30H30FN3O7S — CID 138697760

About 2-[2-fluoro-4-[4-hydroxy-1-[(1R)-2-methoxy-1-phenylethyl]-6-oxo-2-(propan-2-yloxymethyl)pyrimidin-5-yl]sulfonylphenyl]benzamide

2-[2-fluoro-4-[4-hydroxy-1-[(1R)-2-methoxy-1-phenylethyl]-6-oxo-2-(propan-2-yloxymethyl)pyrimidin-5-yl]sulfonylphenyl]benzamide (PubChem CID 138697760) has the molecular formula C30H30FN3O7S and a molecular weight of 595.65 g/mol. Its IUPAC name is 2-[2-fluoro-4-[4-hydroxy-1-[(1R)-2-methoxy-1-phenylethyl]-6-oxo-2-(propan-2-yloxymethyl)pyrimidin-5-yl]sulfonylphenyl]benzamide.

Molecular Properties

• Compound Name: 2-[2-fluoro-4-[4-hydroxy-1-[(1R)-2-methoxy-1-phenylethyl]-6-oxo-2-(propan-2-yloxymethyl)pyrimidin-5-yl]sulfonylphenyl]benzamide
• PubChem CID: 138697760
• Molecular Formula: C30H30FN3O7S
• Molecular Weight: 595.65 g/mol
• Exact Mass: 595.18
• IUPAC Name: 2-[2-fluoro-4-[4-hydroxy-1-[(1R)-2-methoxy-1-phenylethyl]-6-oxo-2-(propan-2-yloxymethyl)pyrimidin-5-yl]sulfonylphenyl]benzamide
• SMILES: COC[C@@H](c1ccccc1)n1c(COC(C)C)nc(O)c(S(=O)(=O)c2ccc(-c3ccccc3C(N)=O)c(F)c2)c1=O
• InChI: InChI=1S/C30H30FN3O7S/c1-18(2)41-17-26-33-29(36)27(30(37)34(26)25(16-40-3)19-9-5-4-6-10-19)42(38,39)20-13-14-22(24(31)15-20)21-11-7-8-12-23(21)28(32)35/h4-15,18,25,36H,16-17H2,1-3H3,(H2,32,35)/t25-/m0/s1
• InChIKey: NLVMECIKJGIKTR-VWLOTQADSA-N
• XLogP: 3.85
• TPSA: 150.81 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 11
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	595.65
LogP ≤ 5	3.85
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 2-[2-fluoro-4-[4-hydroxy-1-[(1R)-2-methoxy-1-phenylethyl]-6-oxo-2-(propan-2-yloxymethyl)pyrimidin-5-yl]sulfonylphenyl]benzamide?

The IUPAC name of 2-[2-fluoro-4-[4-hydroxy-1-[(1R)-2-methoxy-1-phenylethyl]-6-oxo-2-(propan-2-yloxymethyl)pyrimidin-5-yl]sulfonylphenyl]benzamide (CID 138697760) is 2-[2-fluoro-4-[4-hydroxy-1-[(1R)-2-methoxy-1-phenylethyl]-6-oxo-2-(propan-2-yloxymethyl)pyrimidin-5-yl]sulfonylphenyl]benzamide.

What is the SMILES notation for 2-[2-fluoro-4-[4-hydroxy-1-[(1R)-2-methoxy-1-phenylethyl]-6-oxo-2-(propan-2-yloxymethyl)pyrimidin-5-yl]sulfonylphenyl]benzamide?

The canonical SMILES for 2-[2-fluoro-4-[4-hydroxy-1-[(1R)-2-methoxy-1-phenylethyl]-6-oxo-2-(propan-2-yloxymethyl)pyrimidin-5-yl]sulfonylphenyl]benzamide is COC[C@@H](c1ccccc1)n1c(COC(C)C)nc(O)c(S(=O)(=O)c2ccc(-c3ccccc3C(N)=O)c(F)c2)c1=O.

What is the InChIKey of 2-[2-fluoro-4-[4-hydroxy-1-[(1R)-2-methoxy-1-phenylethyl]-6-oxo-2-(propan-2-yloxymethyl)pyrimidin-5-yl]sulfonylphenyl]benzamide?

The InChIKey is NLVMECIKJGIKTR-VWLOTQADSA-N. The full InChI is InChI=1S/C30H30FN3O7S/c1-18(2)41-17-26-33-29(36)27(30(37)34(26)25(16-40-3)19-9-5-4-6-10-19)42(38,39)20-13-14-22(24(31)15-20)21-11-7-8-12-23(21)28(32)35/h4-15,18,25,36H,16-17H2,1-3H3,(H2,32,35)/t25-/m0/s1.

What are the key properties of 2-[2-fluoro-4-[4-hydroxy-1-[(1R)-2-methoxy-1-phenylethyl]-6-oxo-2-(propan-2-yloxymethyl)pyrimidin-5-yl]sulfonylphenyl]benzamide?

2-[2-fluoro-4-[4-hydroxy-1-[(1R)-2-methoxy-1-phenylethyl]-6-oxo-2-(propan-2-yloxymethyl)pyrimidin-5-yl]sulfonylphenyl]benzamide has a molecular weight of 595.65 g/mol, XLogP of 3.85, 11 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[2-fluoro-4-[4-hydroxy-1-[(1R)-2-methoxy-1-phenylethyl]-6-oxo-2-(propan-2-yloxymethyl)pyrimidin-5-yl]sulfonylphenyl]benzamide is sourced from PubChem (CID 138697760), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).