3-[1-[tert-butyl(diphenyl)silyl]oxypropan-2-yl]-8-pyridin-3-yl-6-[4-(trifluoromethyl)phenyl]pyrido[3,4-d]pyrimidin-4-one

C38H35F3N4O2Si — CID 156891923

About 3-[1-[tert-butyl(diphenyl)silyl]oxypropan-2-yl]-8-pyridin-3-yl-6-[4-(trifluoromethyl)phenyl]pyrido[3,4-d]pyrimidin-4-one

3-[1-[tert-butyl(diphenyl)silyl]oxypropan-2-yl]-8-pyridin-3-yl-6-[4-(trifluoromethyl)phenyl]pyrido[3,4-d]pyrimidin-4-one (PubChem CID 156891923) has the molecular formula C38H35F3N4O2Si and a molecular weight of 664.80 g/mol. Its IUPAC name is 3-[1-[tert-butyl(diphenyl)silyl]oxypropan-2-yl]-8-pyridin-3-yl-6-[4-(trifluoromethyl)phenyl]pyrido[3,4-d]pyrimidin-4-one.

Molecular Properties

• Compound Name: 3-[1-[tert-butyl(diphenyl)silyl]oxypropan-2-yl]-8-pyridin-3-yl-6-[4-(trifluoromethyl)phenyl]pyrido[3,4-d]pyrimidin-4-one
• PubChem CID: 156891923
• Molecular Formula: C38H35F3N4O2Si
• Molecular Weight: 664.80 g/mol
• Exact Mass: 664.25
• IUPAC Name: 3-[1-[tert-butyl(diphenyl)silyl]oxypropan-2-yl]-8-pyridin-3-yl-6-[4-(trifluoromethyl)phenyl]pyrido[3,4-d]pyrimidin-4-one
• SMILES: CC(CO[Si](c1ccccc1)(c1ccccc1)C(C)(C)C)n1cnc2c(-c3cccnc3)nc(-c3ccc(C(F)(F)F)cc3)cc2c1=O
• InChI: InChI=1S/C38H35F3N4O2Si/c1-26(24-47-48(37(2,3)4,30-13-7-5-8-14-30)31-15-9-6-10-16-31)45-25-43-35-32(36(45)46)22-33(44-34(35)28-12-11-21-42-23-28)27-17-19-29(20-18-27)38(39,40)41/h5-23,25-26H,24H2,1-4H3
• InChIKey: NLTNUPFIDWVVPY-UHFFFAOYSA-N
• XLogP: 7.68
• TPSA: 69.90 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	664.80
LogP ≤ 5	7.68
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-[1-[tert-butyl(diphenyl)silyl]oxypropan-2-yl]-8-pyridin-3-yl-6-[4-(trifluoromethyl)phenyl]pyrido[3,4-d]pyrimidin-4-one?

The IUPAC name of 3-[1-[tert-butyl(diphenyl)silyl]oxypropan-2-yl]-8-pyridin-3-yl-6-[4-(trifluoromethyl)phenyl]pyrido[3,4-d]pyrimidin-4-one (CID 156891923) is 3-[1-[tert-butyl(diphenyl)silyl]oxypropan-2-yl]-8-pyridin-3-yl-6-[4-(trifluoromethyl)phenyl]pyrido[3,4-d]pyrimidin-4-one.

What is the SMILES notation for 3-[1-[tert-butyl(diphenyl)silyl]oxypropan-2-yl]-8-pyridin-3-yl-6-[4-(trifluoromethyl)phenyl]pyrido[3,4-d]pyrimidin-4-one?

The canonical SMILES for 3-[1-[tert-butyl(diphenyl)silyl]oxypropan-2-yl]-8-pyridin-3-yl-6-[4-(trifluoromethyl)phenyl]pyrido[3,4-d]pyrimidin-4-one is CC(CO[Si](c1ccccc1)(c1ccccc1)C(C)(C)C)n1cnc2c(-c3cccnc3)nc(-c3ccc(C(F)(F)F)cc3)cc2c1=O.

What is the InChIKey of 3-[1-[tert-butyl(diphenyl)silyl]oxypropan-2-yl]-8-pyridin-3-yl-6-[4-(trifluoromethyl)phenyl]pyrido[3,4-d]pyrimidin-4-one?

The InChIKey is NLTNUPFIDWVVPY-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H35F3N4O2Si/c1-26(24-47-48(37(2,3)4,30-13-7-5-8-14-30)31-15-9-6-10-16-31)45-25-43-35-32(36(45)46)22-33(44-34(35)28-12-11-21-42-23-28)27-17-19-29(20-18-27)38(39,40)41/h5-23,25-26H,24H2,1-4H3.

What are the key properties of 3-[1-[tert-butyl(diphenyl)silyl]oxypropan-2-yl]-8-pyridin-3-yl-6-[4-(trifluoromethyl)phenyl]pyrido[3,4-d]pyrimidin-4-one?

3-[1-[tert-butyl(diphenyl)silyl]oxypropan-2-yl]-8-pyridin-3-yl-6-[4-(trifluoromethyl)phenyl]pyrido[3,4-d]pyrimidin-4-one has a molecular weight of 664.80 g/mol, XLogP of 7.68, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[1-[tert-butyl(diphenyl)silyl]oxypropan-2-yl]-8-pyridin-3-yl-6-[4-(trifluoromethyl)phenyl]pyrido[3,4-d]pyrimidin-4-one is sourced from PubChem (CID 156891923), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).