N-[5-[(E)-2-[(2S,4R)-6-ethoxy-4-phenylmethoxyoxan-2-yl]ethenyl]-4-(4-fluorophenyl)-6-propan-2-ylpyrimidin-2-yl]-N-methylmethanesulfonamide

C31H38FN3O5S — CID 58581712

About N-[5-[(E)-2-[(2S,4R)-6-ethoxy-4-phenylmethoxyoxan-2-yl]ethenyl]-4-(4-fluorophenyl)-6-propan-2-ylpyrimidin-2-yl]-N-methylmethanesulfonamide

N-[5-[(E)-2-[(2S,4R)-6-ethoxy-4-phenylmethoxyoxan-2-yl]ethenyl]-4-(4-fluorophenyl)-6-propan-2-ylpyrimidin-2-yl]-N-methylmethanesulfonamide (PubChem CID 58581712) has the molecular formula C31H38FN3O5S and a molecular weight of 583.73 g/mol. Its IUPAC name is N-[5-[(E)-2-[(2S,4R)-6-ethoxy-4-phenylmethoxyoxan-2-yl]ethenyl]-4-(4-fluorophenyl)-6-propan-2-ylpyrimidin-2-yl]-N-methylmethanesulfonamide.

Molecular Properties

• Compound Name: N-[5-[(E)-2-[(2S,4R)-6-ethoxy-4-phenylmethoxyoxan-2-yl]ethenyl]-4-(4-fluorophenyl)-6-propan-2-ylpyrimidin-2-yl]-N-methylmethanesulfonamide
• PubChem CID: 58581712
• Molecular Formula: C31H38FN3O5S
• Molecular Weight: 583.73 g/mol
• Exact Mass: 583.25
• IUPAC Name: N-[5-[(E)-2-[(2S,4R)-6-ethoxy-4-phenylmethoxyoxan-2-yl]ethenyl]-4-(4-fluorophenyl)-6-propan-2-ylpyrimidin-2-yl]-N-methylmethanesulfonamide
• SMILES: CCOC1C[C@H](OCc2ccccc2)C[C@@H](/C=C/c2c(-c3ccc(F)cc3)nc(N(C)S(C)(=O)=O)nc2C(C)C)O1
• InChI: InChI=1S/C31H38FN3O5S/c1-6-38-28-19-26(39-20-22-10-8-7-9-11-22)18-25(40-28)16-17-27-29(21(2)3)33-31(35(4)41(5,36)37)34-30(27)23-12-14-24(32)15-13-23/h7-17,21,25-26,28H,6,18-20H2,1-5H3/b17-16+/t25-,26-,28?/m1/s1
• InChIKey: ITRUIYPBFUSRJO-KYTCQQKBSA-N
• XLogP: 5.94
• TPSA: 90.85 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 11
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	583.73
LogP ≤ 5	5.94
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of N-[5-[(E)-2-[(2S,4R)-6-ethoxy-4-phenylmethoxyoxan-2-yl]ethenyl]-4-(4-fluorophenyl)-6-propan-2-ylpyrimidin-2-yl]-N-methylmethanesulfonamide?

The IUPAC name of N-[5-[(E)-2-[(2S,4R)-6-ethoxy-4-phenylmethoxyoxan-2-yl]ethenyl]-4-(4-fluorophenyl)-6-propan-2-ylpyrimidin-2-yl]-N-methylmethanesulfonamide (CID 58581712) is N-[5-[(E)-2-[(2S,4R)-6-ethoxy-4-phenylmethoxyoxan-2-yl]ethenyl]-4-(4-fluorophenyl)-6-propan-2-ylpyrimidin-2-yl]-N-methylmethanesulfonamide.

What is the SMILES notation for N-[5-[(E)-2-[(2S,4R)-6-ethoxy-4-phenylmethoxyoxan-2-yl]ethenyl]-4-(4-fluorophenyl)-6-propan-2-ylpyrimidin-2-yl]-N-methylmethanesulfonamide?

The canonical SMILES for N-[5-[(E)-2-[(2S,4R)-6-ethoxy-4-phenylmethoxyoxan-2-yl]ethenyl]-4-(4-fluorophenyl)-6-propan-2-ylpyrimidin-2-yl]-N-methylmethanesulfonamide is CCOC1C[C@H](OCc2ccccc2)C[C@@H](/C=C/c2c(-c3ccc(F)cc3)nc(N(C)S(C)(=O)=O)nc2C(C)C)O1.

What is the InChIKey of N-[5-[(E)-2-[(2S,4R)-6-ethoxy-4-phenylmethoxyoxan-2-yl]ethenyl]-4-(4-fluorophenyl)-6-propan-2-ylpyrimidin-2-yl]-N-methylmethanesulfonamide?

The InChIKey is ITRUIYPBFUSRJO-KYTCQQKBSA-N. The full InChI is InChI=1S/C31H38FN3O5S/c1-6-38-28-19-26(39-20-22-10-8-7-9-11-22)18-25(40-28)16-17-27-29(21(2)3)33-31(35(4)41(5,36)37)34-30(27)23-12-14-24(32)15-13-23/h7-17,21,25-26,28H,6,18-20H2,1-5H3/b17-16+/t25-,26-,28?/m1/s1.

What are the key properties of N-[5-[(E)-2-[(2S,4R)-6-ethoxy-4-phenylmethoxyoxan-2-yl]ethenyl]-4-(4-fluorophenyl)-6-propan-2-ylpyrimidin-2-yl]-N-methylmethanesulfonamide?

N-[5-[(E)-2-[(2S,4R)-6-ethoxy-4-phenylmethoxyoxan-2-yl]ethenyl]-4-(4-fluorophenyl)-6-propan-2-ylpyrimidin-2-yl]-N-methylmethanesulfonamide has a molecular weight of 583.73 g/mol, XLogP of 5.94, 11 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[5-[(E)-2-[(2S,4R)-6-ethoxy-4-phenylmethoxyoxan-2-yl]ethenyl]-4-(4-fluorophenyl)-6-propan-2-ylpyrimidin-2-yl]-N-methylmethanesulfonamide is sourced from PubChem (CID 58581712), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).