2-[[4-[[3-[6-[(3R)-3-hydroxybutoxy]-2,4-dimethyl-3-pyridinyl]-2-methylphenyl]methylamino]phenyl]methyl]-1,2,4-oxadiazolidine-3,5-dione

C28H32N4O5 — CID 25270522

About 2-[[4-[[3-[6-[(3R)-3-hydroxybutoxy]-2,4-dimethyl-3-pyridinyl]-2-methylphenyl]methylamino]phenyl]methyl]-1,2,4-oxadiazolidine-3,5-dione

2-[[4-[[3-[6-[(3R)-3-hydroxybutoxy]-2,4-dimethyl-3-pyridinyl]-2-methylphenyl]methylamino]phenyl]methyl]-1,2,4-oxadiazolidine-3,5-dione (PubChem CID 25270522) has the molecular formula C28H32N4O5 and a molecular weight of 504.59 g/mol. Its IUPAC name is 2-[[4-[[3-[6-[(3R)-3-hydroxybutoxy]-2,4-dimethyl-3-pyridinyl]-2-methylphenyl]methylamino]phenyl]methyl]-1,2,4-oxadiazolidine-3,5-dione.

Molecular Properties

• Compound Name: 2-[[4-[[3-[6-[(3R)-3-hydroxybutoxy]-2,4-dimethyl-3-pyridinyl]-2-methylphenyl]methylamino]phenyl]methyl]-1,2,4-oxadiazolidine-3,5-dione
• PubChem CID: 25270522
• Molecular Formula: C28H32N4O5
• Molecular Weight: 504.59 g/mol
• Exact Mass: 504.24
• IUPAC Name: 2-[[4-[[3-[6-[(3R)-3-hydroxybutoxy]-2,4-dimethyl-3-pyridinyl]-2-methylphenyl]methylamino]phenyl]methyl]-1,2,4-oxadiazolidine-3,5-dione
• SMILES: Cc1cc(OCC[C@@H](C)O)nc(C)c1-c1cccc(CNc2ccc(Cn3oc(=O)[nH]c3=O)cc2)c1C
• InChI: InChI=1S/C28H32N4O5/c1-17-14-25(36-13-12-18(2)33)30-20(4)26(17)24-7-5-6-22(19(24)3)15-29-23-10-8-21(9-11-23)16-32-27(34)31-28(35)37-32/h5-11,14,18,29,33H,12-13,15-16H2,1-4H3,(H,31,34,35)/t18-/m1/s1
• InChIKey: VFYZRRDFUGQQMX-GOSISDBHSA-N
• XLogP: 3.93
• TPSA: 122.38 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 10
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	504.59
LogP ≤ 5	3.93
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 2-[[4-[[3-[6-[(3R)-3-hydroxybutoxy]-2,4-dimethyl-3-pyridinyl]-2-methylphenyl]methylamino]phenyl]methyl]-1,2,4-oxadiazolidine-3,5-dione?

The IUPAC name of 2-[[4-[[3-[6-[(3R)-3-hydroxybutoxy]-2,4-dimethyl-3-pyridinyl]-2-methylphenyl]methylamino]phenyl]methyl]-1,2,4-oxadiazolidine-3,5-dione (CID 25270522) is 2-[[4-[[3-[6-[(3R)-3-hydroxybutoxy]-2,4-dimethyl-3-pyridinyl]-2-methylphenyl]methylamino]phenyl]methyl]-1,2,4-oxadiazolidine-3,5-dione.

What is the SMILES notation for 2-[[4-[[3-[6-[(3R)-3-hydroxybutoxy]-2,4-dimethyl-3-pyridinyl]-2-methylphenyl]methylamino]phenyl]methyl]-1,2,4-oxadiazolidine-3,5-dione?

The canonical SMILES for 2-[[4-[[3-[6-[(3R)-3-hydroxybutoxy]-2,4-dimethyl-3-pyridinyl]-2-methylphenyl]methylamino]phenyl]methyl]-1,2,4-oxadiazolidine-3,5-dione is Cc1cc(OCC[C@@H](C)O)nc(C)c1-c1cccc(CNc2ccc(Cn3oc(=O)[nH]c3=O)cc2)c1C.

What is the InChIKey of 2-[[4-[[3-[6-[(3R)-3-hydroxybutoxy]-2,4-dimethyl-3-pyridinyl]-2-methylphenyl]methylamino]phenyl]methyl]-1,2,4-oxadiazolidine-3,5-dione?

The InChIKey is VFYZRRDFUGQQMX-GOSISDBHSA-N. The full InChI is InChI=1S/C28H32N4O5/c1-17-14-25(36-13-12-18(2)33)30-20(4)26(17)24-7-5-6-22(19(24)3)15-29-23-10-8-21(9-11-23)16-32-27(34)31-28(35)37-32/h5-11,14,18,29,33H,12-13,15-16H2,1-4H3,(H,31,34,35)/t18-/m1/s1.

What are the key properties of 2-[[4-[[3-[6-[(3R)-3-hydroxybutoxy]-2,4-dimethyl-3-pyridinyl]-2-methylphenyl]methylamino]phenyl]methyl]-1,2,4-oxadiazolidine-3,5-dione?

2-[[4-[[3-[6-[(3R)-3-hydroxybutoxy]-2,4-dimethyl-3-pyridinyl]-2-methylphenyl]methylamino]phenyl]methyl]-1,2,4-oxadiazolidine-3,5-dione has a molecular weight of 504.59 g/mol, XLogP of 3.93, 10 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[4-[[3-[6-[(3R)-3-hydroxybutoxy]-2,4-dimethyl-3-pyridinyl]-2-methylphenyl]methylamino]phenyl]methyl]-1,2,4-oxadiazolidine-3,5-dione is sourced from PubChem (CID 25270522), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).