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

C28H28ClFN4O6 — CID 118875481

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

5-[(4-chlorophenyl)-hydroxymethyl]-6-[(5-fluoro-3-pyridinyl)oxy]-1-methyl-3-[3-(oxan-2-yloxy)propyl]pyrido[2,3-d]pyrimidine-2,4-dione (PubChem CID 118875481) has the molecular formula C28H28ClFN4O6 and a molecular weight of 571.01 g/mol. Its IUPAC name is 5-[(4-chlorophenyl)-hydroxymethyl]-6-[(5-fluoro-3-pyridinyl)oxy]-1-methyl-3-[3-(oxan-2-yloxy)propyl]pyrido[2,3-d]pyrimidine-2,4-dione.

Molecular Properties

• Compound Name: 5-[(4-chlorophenyl)-hydroxymethyl]-6-[(5-fluoro-3-pyridinyl)oxy]-1-methyl-3-[3-(oxan-2-yloxy)propyl]pyrido[2,3-d]pyrimidine-2,4-dione
• PubChem CID: 118875481
• Molecular Formula: C28H28ClFN4O6
• Molecular Weight: 571.01 g/mol
• Exact Mass: 570.17
• IUPAC Name: 5-[(4-chlorophenyl)-hydroxymethyl]-6-[(5-fluoro-3-pyridinyl)oxy]-1-methyl-3-[3-(oxan-2-yloxy)propyl]pyrido[2,3-d]pyrimidine-2,4-dione
• SMILES: Cn1c(=O)n(CCCOC2CCCCO2)c(=O)c2c(C(O)c3ccc(Cl)cc3)c(Oc3cncc(F)c3)cnc21
• InChI: InChI=1S/C28H28ClFN4O6/c1-33-26-24(27(36)34(28(33)37)10-4-12-39-22-5-2-3-11-38-22)23(25(35)17-6-8-18(29)9-7-17)21(16-32-26)40-20-13-19(30)14-31-15-20/h6-9,13-16,22,25,35H,2-5,10-12H2,1H3
• InChIKey: DSCZDXJPHNVLSS-UHFFFAOYSA-N
• XLogP: 4.09
• 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	571.01
LogP ≤ 5	4.09
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 5-[(4-chlorophenyl)-hydroxymethyl]-6-[(5-fluoro-3-pyridinyl)oxy]-1-methyl-3-[3-(oxan-2-yloxy)propyl]pyrido[2,3-d]pyrimidine-2,4-dione?

The IUPAC name of 5-[(4-chlorophenyl)-hydroxymethyl]-6-[(5-fluoro-3-pyridinyl)oxy]-1-methyl-3-[3-(oxan-2-yloxy)propyl]pyrido[2,3-d]pyrimidine-2,4-dione (CID 118875481) is 5-[(4-chlorophenyl)-hydroxymethyl]-6-[(5-fluoro-3-pyridinyl)oxy]-1-methyl-3-[3-(oxan-2-yloxy)propyl]pyrido[2,3-d]pyrimidine-2,4-dione.

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

The canonical SMILES for 5-[(4-chlorophenyl)-hydroxymethyl]-6-[(5-fluoro-3-pyridinyl)oxy]-1-methyl-3-[3-(oxan-2-yloxy)propyl]pyrido[2,3-d]pyrimidine-2,4-dione is Cn1c(=O)n(CCCOC2CCCCO2)c(=O)c2c(C(O)c3ccc(Cl)cc3)c(Oc3cncc(F)c3)cnc21.

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

The InChIKey is DSCZDXJPHNVLSS-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H28ClFN4O6/c1-33-26-24(27(36)34(28(33)37)10-4-12-39-22-5-2-3-11-38-22)23(25(35)17-6-8-18(29)9-7-17)21(16-32-26)40-20-13-19(30)14-31-15-20/h6-9,13-16,22,25,35H,2-5,10-12H2,1H3.

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

5-[(4-chlorophenyl)-hydroxymethyl]-6-[(5-fluoro-3-pyridinyl)oxy]-1-methyl-3-[3-(oxan-2-yloxy)propyl]pyrido[2,3-d]pyrimidine-2,4-dione has a molecular weight of 571.01 g/mol, XLogP of 4.09, 9 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[(4-chlorophenyl)-hydroxymethyl]-6-[(5-fluoro-3-pyridinyl)oxy]-1-methyl-3-[3-(oxan-2-yloxy)propyl]pyrido[2,3-d]pyrimidine-2,4-dione is sourced from PubChem (CID 118875481), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).