3-benzhydryl-2-methyl-6-[[3-(1,1,2,2-tetrafluoroethoxy)phenyl]methyl]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-4-one

C30H27F4N3O2 — CID 59314916

About 3-benzhydryl-2-methyl-6-[[3-(1,1,2,2-tetrafluoroethoxy)phenyl]methyl]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-4-one

3-benzhydryl-2-methyl-6-[[3-(1,1,2,2-tetrafluoroethoxy)phenyl]methyl]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-4-one (PubChem CID 59314916) has the molecular formula C30H27F4N3O2 and a molecular weight of 537.56 g/mol. Its IUPAC name is 3-benzhydryl-2-methyl-6-[[3-(1,1,2,2-tetrafluoroethoxy)phenyl]methyl]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-4-one.

Molecular Properties

• Compound Name: 3-benzhydryl-2-methyl-6-[[3-(1,1,2,2-tetrafluoroethoxy)phenyl]methyl]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-4-one
• PubChem CID: 59314916
• Molecular Formula: C30H27F4N3O2
• Molecular Weight: 537.56 g/mol
• Exact Mass: 537.20
• IUPAC Name: 3-benzhydryl-2-methyl-6-[[3-(1,1,2,2-tetrafluoroethoxy)phenyl]methyl]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-4-one
• SMILES: Cc1nc2c(c(=O)n1C(c1ccccc1)c1ccccc1)CN(Cc1cccc(OC(F)(F)C(F)F)c1)CC2
• InChI: InChI=1S/C30H27F4N3O2/c1-20-35-26-15-16-36(18-21-9-8-14-24(17-21)39-30(33,34)29(31)32)19-25(26)28(38)37(20)27(22-10-4-2-5-11-22)23-12-6-3-7-13-23/h2-14,17,27,29H,15-16,18-19H2,1H3
• InChIKey: JABKJNGCRPUMQE-UHFFFAOYSA-N
• XLogP: 5.98
• TPSA: 47.36 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	537.56
LogP ≤ 5	5.98
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 3-benzhydryl-2-methyl-6-[[3-(1,1,2,2-tetrafluoroethoxy)phenyl]methyl]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-4-one?

The IUPAC name of 3-benzhydryl-2-methyl-6-[[3-(1,1,2,2-tetrafluoroethoxy)phenyl]methyl]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-4-one (CID 59314916) is 3-benzhydryl-2-methyl-6-[[3-(1,1,2,2-tetrafluoroethoxy)phenyl]methyl]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-4-one.

What is the SMILES notation for 3-benzhydryl-2-methyl-6-[[3-(1,1,2,2-tetrafluoroethoxy)phenyl]methyl]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-4-one?

The canonical SMILES for 3-benzhydryl-2-methyl-6-[[3-(1,1,2,2-tetrafluoroethoxy)phenyl]methyl]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-4-one is Cc1nc2c(c(=O)n1C(c1ccccc1)c1ccccc1)CN(Cc1cccc(OC(F)(F)C(F)F)c1)CC2.

What is the InChIKey of 3-benzhydryl-2-methyl-6-[[3-(1,1,2,2-tetrafluoroethoxy)phenyl]methyl]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-4-one?

The InChIKey is JABKJNGCRPUMQE-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H27F4N3O2/c1-20-35-26-15-16-36(18-21-9-8-14-24(17-21)39-30(33,34)29(31)32)19-25(26)28(38)37(20)27(22-10-4-2-5-11-22)23-12-6-3-7-13-23/h2-14,17,27,29H,15-16,18-19H2,1H3.

What are the key properties of 3-benzhydryl-2-methyl-6-[[3-(1,1,2,2-tetrafluoroethoxy)phenyl]methyl]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-4-one?

3-benzhydryl-2-methyl-6-[[3-(1,1,2,2-tetrafluoroethoxy)phenyl]methyl]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-4-one has a molecular weight of 537.56 g/mol, XLogP of 5.98, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 3-benzhydryl-2-methyl-6-[[3-(1,1,2,2-tetrafluoroethoxy)phenyl]methyl]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-4-one is sourced from PubChem (CID 59314916), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).