6-[(5-fluoro-3-pyridinyl)oxy]-5-[hydroxy-(4-methylphenyl)methyl]-1-methyl-3-[3-(oxan-2-yloxy)propyl]pyrido[2,3-d]pyrimidine-2,4-dione

C29H31FN4O6 — CID 145017428

About 6-[(5-fluoro-3-pyridinyl)oxy]-5-[hydroxy-(4-methylphenyl)methyl]-1-methyl-3-[3-(oxan-2-yloxy)propyl]pyrido[2,3-d]pyrimidine-2,4-dione

6-[(5-fluoro-3-pyridinyl)oxy]-5-[hydroxy-(4-methylphenyl)methyl]-1-methyl-3-[3-(oxan-2-yloxy)propyl]pyrido[2,3-d]pyrimidine-2,4-dione (PubChem CID 145017428) has the molecular formula C29H31FN4O6 and a molecular weight of 550.59 g/mol. Its IUPAC name is 6-[(5-fluoro-3-pyridinyl)oxy]-5-[hydroxy-(4-methylphenyl)methyl]-1-methyl-3-[3-(oxan-2-yloxy)propyl]pyrido[2,3-d]pyrimidine-2,4-dione.

Molecular Properties

• Compound Name: 6-[(5-fluoro-3-pyridinyl)oxy]-5-[hydroxy-(4-methylphenyl)methyl]-1-methyl-3-[3-(oxan-2-yloxy)propyl]pyrido[2,3-d]pyrimidine-2,4-dione
• PubChem CID: 145017428
• Molecular Formula: C29H31FN4O6
• Molecular Weight: 550.59 g/mol
• Exact Mass: 550.22
• IUPAC Name: 6-[(5-fluoro-3-pyridinyl)oxy]-5-[hydroxy-(4-methylphenyl)methyl]-1-methyl-3-[3-(oxan-2-yloxy)propyl]pyrido[2,3-d]pyrimidine-2,4-dione
• SMILES: Cc1ccc(C(O)c2c(Oc3cncc(F)c3)cnc3c2c(=O)n(CCCOC2CCCCO2)c(=O)n3C)cc1
• InChI: InChI=1S/C29H31FN4O6/c1-18-7-9-19(10-8-18)26(35)24-22(40-21-14-20(30)15-31-16-21)17-32-27-25(24)28(36)34(29(37)33(27)2)11-5-13-39-23-6-3-4-12-38-23/h7-10,14-17,23,26,35H,3-6,11-13H2,1-2H3
• InChIKey: YOPAIVPSIYHFSJ-UHFFFAOYSA-N
• XLogP: 3.75
• TPSA: 117.70 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 9
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	550.59
LogP ≤ 5	3.75
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 6-[(5-fluoro-3-pyridinyl)oxy]-5-[hydroxy-(4-methylphenyl)methyl]-1-methyl-3-[3-(oxan-2-yloxy)propyl]pyrido[2,3-d]pyrimidine-2,4-dione?

The IUPAC name of 6-[(5-fluoro-3-pyridinyl)oxy]-5-[hydroxy-(4-methylphenyl)methyl]-1-methyl-3-[3-(oxan-2-yloxy)propyl]pyrido[2,3-d]pyrimidine-2,4-dione (CID 145017428) is 6-[(5-fluoro-3-pyridinyl)oxy]-5-[hydroxy-(4-methylphenyl)methyl]-1-methyl-3-[3-(oxan-2-yloxy)propyl]pyrido[2,3-d]pyrimidine-2,4-dione.

What is the SMILES notation for 6-[(5-fluoro-3-pyridinyl)oxy]-5-[hydroxy-(4-methylphenyl)methyl]-1-methyl-3-[3-(oxan-2-yloxy)propyl]pyrido[2,3-d]pyrimidine-2,4-dione?

The canonical SMILES for 6-[(5-fluoro-3-pyridinyl)oxy]-5-[hydroxy-(4-methylphenyl)methyl]-1-methyl-3-[3-(oxan-2-yloxy)propyl]pyrido[2,3-d]pyrimidine-2,4-dione is Cc1ccc(C(O)c2c(Oc3cncc(F)c3)cnc3c2c(=O)n(CCCOC2CCCCO2)c(=O)n3C)cc1.

What is the InChIKey of 6-[(5-fluoro-3-pyridinyl)oxy]-5-[hydroxy-(4-methylphenyl)methyl]-1-methyl-3-[3-(oxan-2-yloxy)propyl]pyrido[2,3-d]pyrimidine-2,4-dione?

The InChIKey is YOPAIVPSIYHFSJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H31FN4O6/c1-18-7-9-19(10-8-18)26(35)24-22(40-21-14-20(30)15-31-16-21)17-32-27-25(24)28(36)34(29(37)33(27)2)11-5-13-39-23-6-3-4-12-38-23/h7-10,14-17,23,26,35H,3-6,11-13H2,1-2H3.

What are the key properties of 6-[(5-fluoro-3-pyridinyl)oxy]-5-[hydroxy-(4-methylphenyl)methyl]-1-methyl-3-[3-(oxan-2-yloxy)propyl]pyrido[2,3-d]pyrimidine-2,4-dione?

6-[(5-fluoro-3-pyridinyl)oxy]-5-[hydroxy-(4-methylphenyl)methyl]-1-methyl-3-[3-(oxan-2-yloxy)propyl]pyrido[2,3-d]pyrimidine-2,4-dione has a molecular weight of 550.59 g/mol, XLogP of 3.75, 9 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[(5-fluoro-3-pyridinyl)oxy]-5-[hydroxy-(4-methylphenyl)methyl]-1-methyl-3-[3-(oxan-2-yloxy)propyl]pyrido[2,3-d]pyrimidine-2,4-dione is sourced from PubChem (CID 145017428), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).