2-[6-[2-[4-(difluoromethoxy)-3-fluorophenyl]ethyl]-5-fluoronaphthalen-2-yl]-5-(3-methoxypropyl)pyrimidine

C27H24F4N2O2 — CID 139871136

About 2-[6-[2-[4-(difluoromethoxy)-3-fluorophenyl]ethyl]-5-fluoronaphthalen-2-yl]-5-(3-methoxypropyl)pyrimidine

2-[6-[2-[4-(difluoromethoxy)-3-fluorophenyl]ethyl]-5-fluoronaphthalen-2-yl]-5-(3-methoxypropyl)pyrimidine (PubChem CID 139871136) has the molecular formula C27H24F4N2O2 and a molecular weight of 484.49 g/mol. Its IUPAC name is 2-[6-[2-[4-(difluoromethoxy)-3-fluorophenyl]ethyl]-5-fluoronaphthalen-2-yl]-5-(3-methoxypropyl)pyrimidine.

Molecular Properties

• Compound Name: 2-[6-[2-[4-(difluoromethoxy)-3-fluorophenyl]ethyl]-5-fluoronaphthalen-2-yl]-5-(3-methoxypropyl)pyrimidine
• PubChem CID: 139871136
• Molecular Formula: C27H24F4N2O2
• Molecular Weight: 484.49 g/mol
• Exact Mass: 484.18
• IUPAC Name: 2-[6-[2-[4-(difluoromethoxy)-3-fluorophenyl]ethyl]-5-fluoronaphthalen-2-yl]-5-(3-methoxypropyl)pyrimidine
• SMILES: COCCCc1cnc(-c2ccc3c(F)c(CCc4ccc(OC(F)F)c(F)c4)ccc3c2)nc1
• InChI: InChI=1S/C27H24F4N2O2/c1-34-12-2-3-18-15-32-26(33-16-18)21-9-10-22-20(14-21)8-7-19(25(22)29)6-4-17-5-11-24(23(28)13-17)35-27(30)31/h5,7-11,13-16,27H,2-4,6,12H2,1H3
• InChIKey: NHZPGLMCPQQTAU-UHFFFAOYSA-N
• XLogP: 6.54
• TPSA: 44.24 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 10
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	484.49
LogP ≤ 5	6.54
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[6-[2-[4-(difluoromethoxy)-3-fluorophenyl]ethyl]-5-fluoronaphthalen-2-yl]-5-(3-methoxypropyl)pyrimidine?

The IUPAC name of 2-[6-[2-[4-(difluoromethoxy)-3-fluorophenyl]ethyl]-5-fluoronaphthalen-2-yl]-5-(3-methoxypropyl)pyrimidine (CID 139871136) is 2-[6-[2-[4-(difluoromethoxy)-3-fluorophenyl]ethyl]-5-fluoronaphthalen-2-yl]-5-(3-methoxypropyl)pyrimidine.

What is the SMILES notation for 2-[6-[2-[4-(difluoromethoxy)-3-fluorophenyl]ethyl]-5-fluoronaphthalen-2-yl]-5-(3-methoxypropyl)pyrimidine?

The canonical SMILES for 2-[6-[2-[4-(difluoromethoxy)-3-fluorophenyl]ethyl]-5-fluoronaphthalen-2-yl]-5-(3-methoxypropyl)pyrimidine is COCCCc1cnc(-c2ccc3c(F)c(CCc4ccc(OC(F)F)c(F)c4)ccc3c2)nc1.

What is the InChIKey of 2-[6-[2-[4-(difluoromethoxy)-3-fluorophenyl]ethyl]-5-fluoronaphthalen-2-yl]-5-(3-methoxypropyl)pyrimidine?

The InChIKey is NHZPGLMCPQQTAU-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H24F4N2O2/c1-34-12-2-3-18-15-32-26(33-16-18)21-9-10-22-20(14-21)8-7-19(25(22)29)6-4-17-5-11-24(23(28)13-17)35-27(30)31/h5,7-11,13-16,27H,2-4,6,12H2,1H3.

What are the key properties of 2-[6-[2-[4-(difluoromethoxy)-3-fluorophenyl]ethyl]-5-fluoronaphthalen-2-yl]-5-(3-methoxypropyl)pyrimidine?

2-[6-[2-[4-(difluoromethoxy)-3-fluorophenyl]ethyl]-5-fluoronaphthalen-2-yl]-5-(3-methoxypropyl)pyrimidine has a molecular weight of 484.49 g/mol, XLogP of 6.54, 10 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[6-[2-[4-(difluoromethoxy)-3-fluorophenyl]ethyl]-5-fluoronaphthalen-2-yl]-5-(3-methoxypropyl)pyrimidine is sourced from PubChem (CID 139871136), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).