N-[4-(4-fluorophenyl)-5-[2-[(2S,4R)-6-oxo-4-phosphanyloxyoxan-2-yl]ethenyl]-6-propan-2-ylpyrimidin-2-yl]-N-methylmethanesulfonamide

C22H27FN3O5PS — CID 123659381

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

N-[4-(4-fluorophenyl)-5-[2-[(2S,4R)-6-oxo-4-phosphanyloxyoxan-2-yl]ethenyl]-6-propan-2-ylpyrimidin-2-yl]-N-methylmethanesulfonamide (PubChem CID 123659381) has the molecular formula C22H27FN3O5PS and a molecular weight of 495.51 g/mol. Its IUPAC name is N-[4-(4-fluorophenyl)-5-[2-[(2S,4R)-6-oxo-4-phosphanyloxyoxan-2-yl]ethenyl]-6-propan-2-ylpyrimidin-2-yl]-N-methylmethanesulfonamide.

Molecular Properties

• Compound Name: N-[4-(4-fluorophenyl)-5-[2-[(2S,4R)-6-oxo-4-phosphanyloxyoxan-2-yl]ethenyl]-6-propan-2-ylpyrimidin-2-yl]-N-methylmethanesulfonamide
• PubChem CID: 123659381
• Molecular Formula: C22H27FN3O5PS
• Molecular Weight: 495.51 g/mol
• Exact Mass: 495.14
• IUPAC Name: N-[4-(4-fluorophenyl)-5-[2-[(2S,4R)-6-oxo-4-phosphanyloxyoxan-2-yl]ethenyl]-6-propan-2-ylpyrimidin-2-yl]-N-methylmethanesulfonamide
• SMILES: CC(C)c1nc(N(C)S(C)(=O)=O)nc(-c2ccc(F)cc2)c1C=C[C@@H]1C[C@@H](OP)CC(=O)O1
• InChI: InChI=1S/C22H27FN3O5PS/c1-13(2)20-18(10-9-16-11-17(31-32)12-19(27)30-16)21(14-5-7-15(23)8-6-14)25-22(24-20)26(3)33(4,28)29/h5-10,13,16-17H,11-12,32H2,1-4H3/t16-,17-/m1/s1
• InChIKey: TZOMHPPKWLHYFH-IAGOWNOFSA-N
• XLogP: 3.70
• TPSA: 98.69 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	495.51
LogP ≤ 5	3.70
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'phosphor', 'substructure': 'N/A'}

Frequently Asked Questions

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

The IUPAC name of N-[4-(4-fluorophenyl)-5-[2-[(2S,4R)-6-oxo-4-phosphanyloxyoxan-2-yl]ethenyl]-6-propan-2-ylpyrimidin-2-yl]-N-methylmethanesulfonamide (CID 123659381) is N-[4-(4-fluorophenyl)-5-[2-[(2S,4R)-6-oxo-4-phosphanyloxyoxan-2-yl]ethenyl]-6-propan-2-ylpyrimidin-2-yl]-N-methylmethanesulfonamide.

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

The canonical SMILES for N-[4-(4-fluorophenyl)-5-[2-[(2S,4R)-6-oxo-4-phosphanyloxyoxan-2-yl]ethenyl]-6-propan-2-ylpyrimidin-2-yl]-N-methylmethanesulfonamide is CC(C)c1nc(N(C)S(C)(=O)=O)nc(-c2ccc(F)cc2)c1C=C[C@@H]1C[C@@H](OP)CC(=O)O1.

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

The InChIKey is TZOMHPPKWLHYFH-IAGOWNOFSA-N. The full InChI is InChI=1S/C22H27FN3O5PS/c1-13(2)20-18(10-9-16-11-17(31-32)12-19(27)30-16)21(14-5-7-15(23)8-6-14)25-22(24-20)26(3)33(4,28)29/h5-10,13,16-17H,11-12,32H2,1-4H3/t16-,17-/m1/s1.

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

N-[4-(4-fluorophenyl)-5-[2-[(2S,4R)-6-oxo-4-phosphanyloxyoxan-2-yl]ethenyl]-6-propan-2-ylpyrimidin-2-yl]-N-methylmethanesulfonamide has a molecular weight of 495.51 g/mol, XLogP of 3.70, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[4-(4-fluorophenyl)-5-[2-[(2S,4R)-6-oxo-4-phosphanyloxyoxan-2-yl]ethenyl]-6-propan-2-ylpyrimidin-2-yl]-N-methylmethanesulfonamide is sourced from PubChem (CID 123659381), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).