5-[(4-fluorophenyl)-hydroxymethyl]-1-methyl-3-[3-(oxan-2-yloxy)propyl]-6-[2-(2-propan-2-ylphenyl)ethyl]pyrido[2,3-d]pyrimidine-2,4-dione

C34H40FN3O5 — CID 118900394

About 5-[(4-fluorophenyl)-hydroxymethyl]-1-methyl-3-[3-(oxan-2-yloxy)propyl]-6-[2-(2-propan-2-ylphenyl)ethyl]pyrido[2,3-d]pyrimidine-2,4-dione

5-[(4-fluorophenyl)-hydroxymethyl]-1-methyl-3-[3-(oxan-2-yloxy)propyl]-6-[2-(2-propan-2-ylphenyl)ethyl]pyrido[2,3-d]pyrimidine-2,4-dione (PubChem CID 118900394) has the molecular formula C34H40FN3O5 and a molecular weight of 589.71 g/mol. Its IUPAC name is 5-[(4-fluorophenyl)-hydroxymethyl]-1-methyl-3-[3-(oxan-2-yloxy)propyl]-6-[2-(2-propan-2-ylphenyl)ethyl]pyrido[2,3-d]pyrimidine-2,4-dione.

Molecular Properties

• Compound Name: 5-[(4-fluorophenyl)-hydroxymethyl]-1-methyl-3-[3-(oxan-2-yloxy)propyl]-6-[2-(2-propan-2-ylphenyl)ethyl]pyrido[2,3-d]pyrimidine-2,4-dione
• PubChem CID: 118900394
• Molecular Formula: C34H40FN3O5
• Molecular Weight: 589.71 g/mol
• Exact Mass: 589.30
• IUPAC Name: 5-[(4-fluorophenyl)-hydroxymethyl]-1-methyl-3-[3-(oxan-2-yloxy)propyl]-6-[2-(2-propan-2-ylphenyl)ethyl]pyrido[2,3-d]pyrimidine-2,4-dione
• SMILES: CC(C)c1ccccc1CCc1cnc2c(c1C(O)c1ccc(F)cc1)c(=O)n(CCCOC1CCCCO1)c(=O)n2C
• InChI: InChI=1S/C34H40FN3O5/c1-22(2)27-10-5-4-9-23(27)12-13-25-21-36-32-30(29(25)31(39)24-14-16-26(35)17-15-24)33(40)38(34(41)37(32)3)18-8-20-43-28-11-6-7-19-42-28/h4-5,9-10,14-17,21-22,28,31,39H,6-8,11-13,18-20H2,1-3H3
• InChIKey: YTQPREZXDNIPLK-UHFFFAOYSA-N
• XLogP: 5.16
• TPSA: 95.58 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 11
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	589.71
LogP ≤ 5	5.16
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 5-[(4-fluorophenyl)-hydroxymethyl]-1-methyl-3-[3-(oxan-2-yloxy)propyl]-6-[2-(2-propan-2-ylphenyl)ethyl]pyrido[2,3-d]pyrimidine-2,4-dione?

The IUPAC name of 5-[(4-fluorophenyl)-hydroxymethyl]-1-methyl-3-[3-(oxan-2-yloxy)propyl]-6-[2-(2-propan-2-ylphenyl)ethyl]pyrido[2,3-d]pyrimidine-2,4-dione (CID 118900394) is 5-[(4-fluorophenyl)-hydroxymethyl]-1-methyl-3-[3-(oxan-2-yloxy)propyl]-6-[2-(2-propan-2-ylphenyl)ethyl]pyrido[2,3-d]pyrimidine-2,4-dione.

What is the SMILES notation for 5-[(4-fluorophenyl)-hydroxymethyl]-1-methyl-3-[3-(oxan-2-yloxy)propyl]-6-[2-(2-propan-2-ylphenyl)ethyl]pyrido[2,3-d]pyrimidine-2,4-dione?

The canonical SMILES for 5-[(4-fluorophenyl)-hydroxymethyl]-1-methyl-3-[3-(oxan-2-yloxy)propyl]-6-[2-(2-propan-2-ylphenyl)ethyl]pyrido[2,3-d]pyrimidine-2,4-dione is CC(C)c1ccccc1CCc1cnc2c(c1C(O)c1ccc(F)cc1)c(=O)n(CCCOC1CCCCO1)c(=O)n2C.

What is the InChIKey of 5-[(4-fluorophenyl)-hydroxymethyl]-1-methyl-3-[3-(oxan-2-yloxy)propyl]-6-[2-(2-propan-2-ylphenyl)ethyl]pyrido[2,3-d]pyrimidine-2,4-dione?

The InChIKey is YTQPREZXDNIPLK-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H40FN3O5/c1-22(2)27-10-5-4-9-23(27)12-13-25-21-36-32-30(29(25)31(39)24-14-16-26(35)17-15-24)33(40)38(34(41)37(32)3)18-8-20-43-28-11-6-7-19-42-28/h4-5,9-10,14-17,21-22,28,31,39H,6-8,11-13,18-20H2,1-3H3.

What are the key properties of 5-[(4-fluorophenyl)-hydroxymethyl]-1-methyl-3-[3-(oxan-2-yloxy)propyl]-6-[2-(2-propan-2-ylphenyl)ethyl]pyrido[2,3-d]pyrimidine-2,4-dione?

5-[(4-fluorophenyl)-hydroxymethyl]-1-methyl-3-[3-(oxan-2-yloxy)propyl]-6-[2-(2-propan-2-ylphenyl)ethyl]pyrido[2,3-d]pyrimidine-2,4-dione has a molecular weight of 589.71 g/mol, XLogP of 5.16, 11 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[(4-fluorophenyl)-hydroxymethyl]-1-methyl-3-[3-(oxan-2-yloxy)propyl]-6-[2-(2-propan-2-ylphenyl)ethyl]pyrido[2,3-d]pyrimidine-2,4-dione is sourced from PubChem (CID 118900394), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).