1-ethyl-5-(4-fluorophenyl)-6-[(E)-2-[(2S,4R)-4-hydroxy-6-oxooxan-2-yl]ethenyl]-3-methyl-7-propan-2-ylpyrido[2,3-d]pyrimidine-2,4-dione

C26H28FN3O5 — CID 67837526

About 1-ethyl-5-(4-fluorophenyl)-6-[(E)-2-[(2S,4R)-4-hydroxy-6-oxooxan-2-yl]ethenyl]-3-methyl-7-propan-2-ylpyrido[2,3-d]pyrimidine-2,4-dione

1-ethyl-5-(4-fluorophenyl)-6-[(E)-2-[(2S,4R)-4-hydroxy-6-oxooxan-2-yl]ethenyl]-3-methyl-7-propan-2-ylpyrido[2,3-d]pyrimidine-2,4-dione (PubChem CID 67837526) has the molecular formula C26H28FN3O5 and a molecular weight of 481.52 g/mol. Its IUPAC name is 1-ethyl-5-(4-fluorophenyl)-6-[(E)-2-[(2S,4R)-4-hydroxy-6-oxooxan-2-yl]ethenyl]-3-methyl-7-propan-2-ylpyrido[2,3-d]pyrimidine-2,4-dione.

Molecular Properties

• Compound Name: 1-ethyl-5-(4-fluorophenyl)-6-[(E)-2-[(2S,4R)-4-hydroxy-6-oxooxan-2-yl]ethenyl]-3-methyl-7-propan-2-ylpyrido[2,3-d]pyrimidine-2,4-dione
• PubChem CID: 67837526
• Molecular Formula: C26H28FN3O5
• Molecular Weight: 481.52 g/mol
• Exact Mass: 481.20
• IUPAC Name: 1-ethyl-5-(4-fluorophenyl)-6-[(E)-2-[(2S,4R)-4-hydroxy-6-oxooxan-2-yl]ethenyl]-3-methyl-7-propan-2-ylpyrido[2,3-d]pyrimidine-2,4-dione
• SMILES: CCn1c(=O)n(C)c(=O)c2c(-c3ccc(F)cc3)c(/C=C/[C@@H]3C[C@@H](O)CC(=O)O3)c(C(C)C)nc21
• InChI: InChI=1S/C26H28FN3O5/c1-5-30-24-22(25(33)29(4)26(30)34)21(15-6-8-16(27)9-7-15)19(23(28-24)14(2)3)11-10-18-12-17(31)13-20(32)35-18/h6-11,14,17-18,31H,5,12-13H2,1-4H3/b11-10+/t17-,18-/m1/s1
• InChIKey: LYMPNMVWWNIEND-NDZBKKTDSA-N
• XLogP: 3.12
• TPSA: 103.42 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 5
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	481.52
LogP ≤ 5	3.12
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-5-(4-fluorophenyl)-6-[(E)-2-[(2S,4R)-4-hydroxy-6-oxooxan-2-yl]ethenyl]-3-methyl-7-propan-2-ylpyrido[2,3-d]pyrimidine-2,4-dione?

The IUPAC name of 1-ethyl-5-(4-fluorophenyl)-6-[(E)-2-[(2S,4R)-4-hydroxy-6-oxooxan-2-yl]ethenyl]-3-methyl-7-propan-2-ylpyrido[2,3-d]pyrimidine-2,4-dione (CID 67837526) is 1-ethyl-5-(4-fluorophenyl)-6-[(E)-2-[(2S,4R)-4-hydroxy-6-oxooxan-2-yl]ethenyl]-3-methyl-7-propan-2-ylpyrido[2,3-d]pyrimidine-2,4-dione.

What is the SMILES notation for 1-ethyl-5-(4-fluorophenyl)-6-[(E)-2-[(2S,4R)-4-hydroxy-6-oxooxan-2-yl]ethenyl]-3-methyl-7-propan-2-ylpyrido[2,3-d]pyrimidine-2,4-dione?

The canonical SMILES for 1-ethyl-5-(4-fluorophenyl)-6-[(E)-2-[(2S,4R)-4-hydroxy-6-oxooxan-2-yl]ethenyl]-3-methyl-7-propan-2-ylpyrido[2,3-d]pyrimidine-2,4-dione is CCn1c(=O)n(C)c(=O)c2c(-c3ccc(F)cc3)c(/C=C/[C@@H]3C[C@@H](O)CC(=O)O3)c(C(C)C)nc21.

What is the InChIKey of 1-ethyl-5-(4-fluorophenyl)-6-[(E)-2-[(2S,4R)-4-hydroxy-6-oxooxan-2-yl]ethenyl]-3-methyl-7-propan-2-ylpyrido[2,3-d]pyrimidine-2,4-dione?

The InChIKey is LYMPNMVWWNIEND-NDZBKKTDSA-N. The full InChI is InChI=1S/C26H28FN3O5/c1-5-30-24-22(25(33)29(4)26(30)34)21(15-6-8-16(27)9-7-15)19(23(28-24)14(2)3)11-10-18-12-17(31)13-20(32)35-18/h6-11,14,17-18,31H,5,12-13H2,1-4H3/b11-10+/t17-,18-/m1/s1.

What are the key properties of 1-ethyl-5-(4-fluorophenyl)-6-[(E)-2-[(2S,4R)-4-hydroxy-6-oxooxan-2-yl]ethenyl]-3-methyl-7-propan-2-ylpyrido[2,3-d]pyrimidine-2,4-dione?

1-ethyl-5-(4-fluorophenyl)-6-[(E)-2-[(2S,4R)-4-hydroxy-6-oxooxan-2-yl]ethenyl]-3-methyl-7-propan-2-ylpyrido[2,3-d]pyrimidine-2,4-dione has a molecular weight of 481.52 g/mol, XLogP of 3.12, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 1-ethyl-5-(4-fluorophenyl)-6-[(E)-2-[(2S,4R)-4-hydroxy-6-oxooxan-2-yl]ethenyl]-3-methyl-7-propan-2-ylpyrido[2,3-d]pyrimidine-2,4-dione is sourced from PubChem (CID 67837526), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).