2,2,3,3,3-pentafluoropropyl 3-benzhydryl-2-methyl-4-oxo-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxylate

C25H22F5N3O3 — CID 25096965

About 2,2,3,3,3-pentafluoropropyl 3-benzhydryl-2-methyl-4-oxo-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxylate

2,2,3,3,3-pentafluoropropyl 3-benzhydryl-2-methyl-4-oxo-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxylate (PubChem CID 25096965) has the molecular formula C25H22F5N3O3 and a molecular weight of 507.46 g/mol. Its IUPAC name is 2,2,3,3,3-pentafluoropropyl 3-benzhydryl-2-methyl-4-oxo-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxylate.

Molecular Properties

• Compound Name: 2,2,3,3,3-pentafluoropropyl 3-benzhydryl-2-methyl-4-oxo-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxylate
• PubChem CID: 25096965
• Molecular Formula: C25H22F5N3O3
• Molecular Weight: 507.46 g/mol
• Exact Mass: 507.16
• IUPAC Name: 2,2,3,3,3-pentafluoropropyl 3-benzhydryl-2-methyl-4-oxo-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxylate
• SMILES: Cc1nc2c(c(=O)n1C(c1ccccc1)c1ccccc1)CCN(C(=O)OCC(F)(F)C(F)(F)F)C2
• InChI: InChI=1S/C25H22F5N3O3/c1-16-31-20-14-32(23(35)36-15-24(26,27)25(28,29)30)13-12-19(20)22(34)33(16)21(17-8-4-2-5-9-17)18-10-6-3-7-11-18/h2-11,21H,12-15H2,1H3
• InChIKey: NDVIDCWXBLEVNJ-UHFFFAOYSA-N
• XLogP: 4.88
• TPSA: 64.43 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	507.46
LogP ≤ 5	4.88
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2,2,3,3,3-pentafluoropropyl 3-benzhydryl-2-methyl-4-oxo-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxylate?

The IUPAC name of 2,2,3,3,3-pentafluoropropyl 3-benzhydryl-2-methyl-4-oxo-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxylate (CID 25096965) is 2,2,3,3,3-pentafluoropropyl 3-benzhydryl-2-methyl-4-oxo-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxylate.

What is the SMILES notation for 2,2,3,3,3-pentafluoropropyl 3-benzhydryl-2-methyl-4-oxo-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxylate?

The canonical SMILES for 2,2,3,3,3-pentafluoropropyl 3-benzhydryl-2-methyl-4-oxo-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxylate is Cc1nc2c(c(=O)n1C(c1ccccc1)c1ccccc1)CCN(C(=O)OCC(F)(F)C(F)(F)F)C2.

What is the InChIKey of 2,2,3,3,3-pentafluoropropyl 3-benzhydryl-2-methyl-4-oxo-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxylate?

The InChIKey is NDVIDCWXBLEVNJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H22F5N3O3/c1-16-31-20-14-32(23(35)36-15-24(26,27)25(28,29)30)13-12-19(20)22(34)33(16)21(17-8-4-2-5-9-17)18-10-6-3-7-11-18/h2-11,21H,12-15H2,1H3.

What are the key properties of 2,2,3,3,3-pentafluoropropyl 3-benzhydryl-2-methyl-4-oxo-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxylate?

2,2,3,3,3-pentafluoropropyl 3-benzhydryl-2-methyl-4-oxo-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxylate has a molecular weight of 507.46 g/mol, XLogP of 4.88, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2,2,3,3,3-pentafluoropropyl 3-benzhydryl-2-methyl-4-oxo-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxylate is sourced from PubChem (CID 25096965), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).