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

C24H32FN3O5S — CID 58036778

IUPACN-[5-[(E)-2-[(2S,4R)-6-ethoxy-4-hydroxyoxan-2-yl]ethenyl]-4-(4-fluorophenyl)-6-propan-2-ylpyrimidin-2-yl]-N-methylmethanesulfonamide
SMILESCCOC1C[C@H](O)C[C@@H](/C=C/c2c(-c3ccc(F)cc3)nc(N(C)S(C)(=O)=O)nc2C(C)C)O1
InChIInChI=1S/C24H32FN3O5S/c1-6-32-21-14-18(29)13-19(33-21)11-12-20-22(15(2)3)26-24(28(4)34(5,30)31)27-23(20)16-7-9-17(25)10-8-16/h7-12,15,18-19,21,29H,6,13-14H2,1-5H3/b12-11+/t18-,19-,21?/m1/s1
InChIKeyZIIRKYDUOTUROO-RCMNWAAASA-N
MW493.60 g/mol
LogP3.72
Rot. Bonds8

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

N-[5-[(E)-2-[(2S,4R)-6-ethoxy-4-hydroxyoxan-2-yl]ethenyl]-4-(4-fluorophenyl)-6-propan-2-ylpyrimidin-2-yl]-N-methylmethanesulfonamide (PubChem CID 58036778) has the molecular formula C24H32FN3O5S and a molecular weight of 493.60 g/mol. Its IUPAC name is N-[5-[(E)-2-[(2S,4R)-6-ethoxy-4-hydroxyoxan-2-yl]ethenyl]-4-(4-fluorophenyl)-6-propan-2-ylpyrimidin-2-yl]-N-methylmethanesulfonamide.

Molecular Properties

Compound NameN-[5-[(E)-2-[(2S,4R)-6-ethoxy-4-hydroxyoxan-2-yl]ethenyl]-4-(4-fluorophenyl)-6-propan-2-ylpyrimidin-2-yl]-N-methylmethanesulfonamide
PubChem CID58036778
Molecular FormulaC24H32FN3O5S
Molecular Weight493.60 g/mol
Exact Mass493.20
IUPAC NameN-[5-[(E)-2-[(2S,4R)-6-ethoxy-4-hydroxyoxan-2-yl]ethenyl]-4-(4-fluorophenyl)-6-propan-2-ylpyrimidin-2-yl]-N-methylmethanesulfonamide
SMILESCCOC1C[C@H](O)C[C@@H](/C=C/c2c(-c3ccc(F)cc3)nc(N(C)S(C)(=O)=O)nc2C(C)C)O1
InChIInChI=1S/C24H32FN3O5S/c1-6-32-21-14-18(29)13-19(33-21)11-12-20-22(15(2)3)26-24(28(4)34(5,30)31)27-23(20)16-7-9-17(25)10-8-16/h7-12,15,18-19,21,29H,6,13-14H2,1-5H3/b12-11+/t18-,19-,21?/m1/s1
InChIKeyZIIRKYDUOTUROO-RCMNWAAASA-N
XLogP3.72
TPSA101.85 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500493.60
LogP ≤ 53.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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

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Frequently Asked Questions

What is the IUPAC name of N-[5-[(E)-2-[(2S,4R)-6-ethoxy-4-hydroxyoxan-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-hydroxyoxan-2-yl]ethenyl]-4-(4-fluorophenyl)-6-propan-2-ylpyrimidin-2-yl]-N-methylmethanesulfonamide (CID 58036778) is N-[5-[(E)-2-[(2S,4R)-6-ethoxy-4-hydroxyoxan-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-hydroxyoxan-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-hydroxyoxan-2-yl]ethenyl]-4-(4-fluorophenyl)-6-propan-2-ylpyrimidin-2-yl]-N-methylmethanesulfonamide is CCOC1C[C@H](O)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-hydroxyoxan-2-yl]ethenyl]-4-(4-fluorophenyl)-6-propan-2-ylpyrimidin-2-yl]-N-methylmethanesulfonamide?
The InChIKey is ZIIRKYDUOTUROO-RCMNWAAASA-N. The full InChI is InChI=1S/C24H32FN3O5S/c1-6-32-21-14-18(29)13-19(33-21)11-12-20-22(15(2)3)26-24(28(4)34(5,30)31)27-23(20)16-7-9-17(25)10-8-16/h7-12,15,18-19,21,29H,6,13-14H2,1-5H3/b12-11+/t18-,19-,21?/m1/s1.
What are the key properties of N-[5-[(E)-2-[(2S,4R)-6-ethoxy-4-hydroxyoxan-2-yl]ethenyl]-4-(4-fluorophenyl)-6-propan-2-ylpyrimidin-2-yl]-N-methylmethanesulfonamide?
N-[5-[(E)-2-[(2S,4R)-6-ethoxy-4-hydroxyoxan-2-yl]ethenyl]-4-(4-fluorophenyl)-6-propan-2-ylpyrimidin-2-yl]-N-methylmethanesulfonamide has a molecular weight of 493.60 g/mol, XLogP of 3.72, 8 rotatable bonds, 1 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-hydroxyoxan-2-yl]ethenyl]-4-(4-fluorophenyl)-6-propan-2-ylpyrimidin-2-yl]-N-methylmethanesulfonamide is sourced from PubChem (CID 58036778), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).