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

C31H32FN3O7S — CID 155660873

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

2-[2-[2-fluoro-4-[4-hydroxy-1-[(1R)-2-methoxy-1-phenylethyl]-6-oxo-2-(propan-2-yloxymethyl)pyrimidin-5-yl]sulfonylphenyl]phenyl]acetamide (PubChem CID 155660873) has the molecular formula C31H32FN3O7S and a molecular weight of 609.68 g/mol. Its IUPAC name is 2-[2-[2-fluoro-4-[4-hydroxy-1-[(1R)-2-methoxy-1-phenylethyl]-6-oxo-2-(propan-2-yloxymethyl)pyrimidin-5-yl]sulfonylphenyl]phenyl]acetamide.

Molecular Properties

• Compound Name: 2-[2-[2-fluoro-4-[4-hydroxy-1-[(1R)-2-methoxy-1-phenylethyl]-6-oxo-2-(propan-2-yloxymethyl)pyrimidin-5-yl]sulfonylphenyl]phenyl]acetamide
• PubChem CID: 155660873
• Molecular Formula: C31H32FN3O7S
• Molecular Weight: 609.68 g/mol
• Exact Mass: 609.19
• IUPAC Name: 2-[2-[2-fluoro-4-[4-hydroxy-1-[(1R)-2-methoxy-1-phenylethyl]-6-oxo-2-(propan-2-yloxymethyl)pyrimidin-5-yl]sulfonylphenyl]phenyl]acetamide
• SMILES: COC[C@@H](c1ccccc1)n1c(COC(C)C)nc(O)c(S(=O)(=O)c2ccc(-c3ccccc3CC(N)=O)c(F)c2)c1=O
• InChI: InChI=1S/C31H32FN3O7S/c1-19(2)42-18-28-34-30(37)29(31(38)35(28)26(17-41-3)20-9-5-4-6-10-20)43(39,40)22-13-14-24(25(32)16-22)23-12-8-7-11-21(23)15-27(33)36/h4-14,16,19,26,37H,15,17-18H2,1-3H3,(H2,33,36)/t26-/m0/s1
• InChIKey: HZXGZWJAKHADLE-SANMLTNESA-N
• XLogP: 3.78
• TPSA: 150.81 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 12
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	609.68
LogP ≤ 5	3.78
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

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

The IUPAC name of 2-[2-[2-fluoro-4-[4-hydroxy-1-[(1R)-2-methoxy-1-phenylethyl]-6-oxo-2-(propan-2-yloxymethyl)pyrimidin-5-yl]sulfonylphenyl]phenyl]acetamide (CID 155660873) is 2-[2-[2-fluoro-4-[4-hydroxy-1-[(1R)-2-methoxy-1-phenylethyl]-6-oxo-2-(propan-2-yloxymethyl)pyrimidin-5-yl]sulfonylphenyl]phenyl]acetamide.

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

The canonical SMILES for 2-[2-[2-fluoro-4-[4-hydroxy-1-[(1R)-2-methoxy-1-phenylethyl]-6-oxo-2-(propan-2-yloxymethyl)pyrimidin-5-yl]sulfonylphenyl]phenyl]acetamide is COC[C@@H](c1ccccc1)n1c(COC(C)C)nc(O)c(S(=O)(=O)c2ccc(-c3ccccc3CC(N)=O)c(F)c2)c1=O.

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

The InChIKey is HZXGZWJAKHADLE-SANMLTNESA-N. The full InChI is InChI=1S/C31H32FN3O7S/c1-19(2)42-18-28-34-30(37)29(31(38)35(28)26(17-41-3)20-9-5-4-6-10-20)43(39,40)22-13-14-24(25(32)16-22)23-12-8-7-11-21(23)15-27(33)36/h4-14,16,19,26,37H,15,17-18H2,1-3H3,(H2,33,36)/t26-/m0/s1.

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

2-[2-[2-fluoro-4-[4-hydroxy-1-[(1R)-2-methoxy-1-phenylethyl]-6-oxo-2-(propan-2-yloxymethyl)pyrimidin-5-yl]sulfonylphenyl]phenyl]acetamide has a molecular weight of 609.68 g/mol, XLogP of 3.78, 12 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[2-[2-fluoro-4-[4-hydroxy-1-[(1R)-2-methoxy-1-phenylethyl]-6-oxo-2-(propan-2-yloxymethyl)pyrimidin-5-yl]sulfonylphenyl]phenyl]acetamide is sourced from PubChem (CID 155660873), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).