N-[5-[(E)-7,7-diethoxy-3,5-dihydroxyhept-1-enyl]-4-(4-fluorophenyl)-6-propan-2-ylpyrimidin-2-yl]-N-methylmethanesulfonamide

C26H38FN3O6S — CID 174214836

About N-[5-[(E)-7,7-diethoxy-3,5-dihydroxyhept-1-enyl]-4-(4-fluorophenyl)-6-propan-2-ylpyrimidin-2-yl]-N-methylmethanesulfonamide

N-[5-[(E)-7,7-diethoxy-3,5-dihydroxyhept-1-enyl]-4-(4-fluorophenyl)-6-propan-2-ylpyrimidin-2-yl]-N-methylmethanesulfonamide (PubChem CID 174214836) has the molecular formula C26H38FN3O6S and a molecular weight of 539.67 g/mol. Its IUPAC name is N-[5-[(E)-7,7-diethoxy-3,5-dihydroxyhept-1-enyl]-4-(4-fluorophenyl)-6-propan-2-ylpyrimidin-2-yl]-N-methylmethanesulfonamide.

Molecular Properties

• Compound Name: N-[5-[(E)-7,7-diethoxy-3,5-dihydroxyhept-1-enyl]-4-(4-fluorophenyl)-6-propan-2-ylpyrimidin-2-yl]-N-methylmethanesulfonamide
• PubChem CID: 174214836
• Molecular Formula: C26H38FN3O6S
• Molecular Weight: 539.67 g/mol
• Exact Mass: 539.25
• IUPAC Name: N-[5-[(E)-7,7-diethoxy-3,5-dihydroxyhept-1-enyl]-4-(4-fluorophenyl)-6-propan-2-ylpyrimidin-2-yl]-N-methylmethanesulfonamide
• SMILES: CCOC(CC(O)CC(O)/C=C/c1c(-c2ccc(F)cc2)nc(N(C)S(C)(=O)=O)nc1C(C)C)OCC
• InChI: InChI=1S/C26H38FN3O6S/c1-7-35-23(36-8-2)16-21(32)15-20(31)13-14-22-24(17(3)4)28-26(30(5)37(6,33)34)29-25(22)18-9-11-19(27)12-10-18/h9-14,17,20-21,23,31-32H,7-8,15-16H2,1-6H3/b14-13+
• InChIKey: XQIZVOPEYZVJDJ-BUHFOSPRSA-N
• XLogP: 3.72
• TPSA: 122.08 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 14
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	539.67
LogP ≤ 5	3.72
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[5-[(E)-7,7-diethoxy-3,5-dihydroxyhept-1-enyl]-4-(4-fluorophenyl)-6-propan-2-ylpyrimidin-2-yl]-N-methylmethanesulfonamide?

The IUPAC name of N-[5-[(E)-7,7-diethoxy-3,5-dihydroxyhept-1-enyl]-4-(4-fluorophenyl)-6-propan-2-ylpyrimidin-2-yl]-N-methylmethanesulfonamide (CID 174214836) is N-[5-[(E)-7,7-diethoxy-3,5-dihydroxyhept-1-enyl]-4-(4-fluorophenyl)-6-propan-2-ylpyrimidin-2-yl]-N-methylmethanesulfonamide.

What is the SMILES notation for N-[5-[(E)-7,7-diethoxy-3,5-dihydroxyhept-1-enyl]-4-(4-fluorophenyl)-6-propan-2-ylpyrimidin-2-yl]-N-methylmethanesulfonamide?

The canonical SMILES for N-[5-[(E)-7,7-diethoxy-3,5-dihydroxyhept-1-enyl]-4-(4-fluorophenyl)-6-propan-2-ylpyrimidin-2-yl]-N-methylmethanesulfonamide is CCOC(CC(O)CC(O)/C=C/c1c(-c2ccc(F)cc2)nc(N(C)S(C)(=O)=O)nc1C(C)C)OCC.

What is the InChIKey of N-[5-[(E)-7,7-diethoxy-3,5-dihydroxyhept-1-enyl]-4-(4-fluorophenyl)-6-propan-2-ylpyrimidin-2-yl]-N-methylmethanesulfonamide?

The InChIKey is XQIZVOPEYZVJDJ-BUHFOSPRSA-N. The full InChI is InChI=1S/C26H38FN3O6S/c1-7-35-23(36-8-2)16-21(32)15-20(31)13-14-22-24(17(3)4)28-26(30(5)37(6,33)34)29-25(22)18-9-11-19(27)12-10-18/h9-14,17,20-21,23,31-32H,7-8,15-16H2,1-6H3/b14-13+.

What are the key properties of N-[5-[(E)-7,7-diethoxy-3,5-dihydroxyhept-1-enyl]-4-(4-fluorophenyl)-6-propan-2-ylpyrimidin-2-yl]-N-methylmethanesulfonamide?

N-[5-[(E)-7,7-diethoxy-3,5-dihydroxyhept-1-enyl]-4-(4-fluorophenyl)-6-propan-2-ylpyrimidin-2-yl]-N-methylmethanesulfonamide has a molecular weight of 539.67 g/mol, XLogP of 3.72, 14 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-[5-[(E)-7,7-diethoxy-3,5-dihydroxyhept-1-enyl]-4-(4-fluorophenyl)-6-propan-2-ylpyrimidin-2-yl]-N-methylmethanesulfonamide is sourced from PubChem (CID 174214836), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).