2-[2-[6-[2-[4-(difluoromethoxy)-3,5-difluorophenyl]ethyl]-5-fluoronaphthalen-2-yl]ethyl]-5-(methoxymethyl)pyrimidine

C27H23F5N2O2 — CID 139871217

About 2-[2-[6-[2-[4-(difluoromethoxy)-3,5-difluorophenyl]ethyl]-5-fluoronaphthalen-2-yl]ethyl]-5-(methoxymethyl)pyrimidine

2-[2-[6-[2-[4-(difluoromethoxy)-3,5-difluorophenyl]ethyl]-5-fluoronaphthalen-2-yl]ethyl]-5-(methoxymethyl)pyrimidine (PubChem CID 139871217) has the molecular formula C27H23F5N2O2 and a molecular weight of 502.48 g/mol. Its IUPAC name is 2-[2-[6-[2-[4-(difluoromethoxy)-3,5-difluorophenyl]ethyl]-5-fluoronaphthalen-2-yl]ethyl]-5-(methoxymethyl)pyrimidine.

Molecular Properties

• Compound Name: 2-[2-[6-[2-[4-(difluoromethoxy)-3,5-difluorophenyl]ethyl]-5-fluoronaphthalen-2-yl]ethyl]-5-(methoxymethyl)pyrimidine
• PubChem CID: 139871217
• Molecular Formula: C27H23F5N2O2
• Molecular Weight: 502.48 g/mol
• Exact Mass: 502.17
• IUPAC Name: 2-[2-[6-[2-[4-(difluoromethoxy)-3,5-difluorophenyl]ethyl]-5-fluoronaphthalen-2-yl]ethyl]-5-(methoxymethyl)pyrimidine
• SMILES: COCc1cnc(CCc2ccc3c(F)c(CCc4cc(F)c(OC(F)F)c(F)c4)ccc3c2)nc1
• InChI: InChI=1S/C27H23F5N2O2/c1-35-15-18-13-33-24(34-14-18)9-4-16-3-8-21-20(10-16)7-6-19(25(21)30)5-2-17-11-22(28)26(23(29)12-17)36-27(31)32/h3,6-8,10-14,27H,2,4-5,9,15H2,1H3
• InChIKey: MQJCJBFZFGDJAQ-UHFFFAOYSA-N
• XLogP: 6.37
• TPSA: 44.24 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 10
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	502.48
LogP ≤ 5	6.37
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

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

The IUPAC name of 2-[2-[6-[2-[4-(difluoromethoxy)-3,5-difluorophenyl]ethyl]-5-fluoronaphthalen-2-yl]ethyl]-5-(methoxymethyl)pyrimidine (CID 139871217) is 2-[2-[6-[2-[4-(difluoromethoxy)-3,5-difluorophenyl]ethyl]-5-fluoronaphthalen-2-yl]ethyl]-5-(methoxymethyl)pyrimidine.

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

The canonical SMILES for 2-[2-[6-[2-[4-(difluoromethoxy)-3,5-difluorophenyl]ethyl]-5-fluoronaphthalen-2-yl]ethyl]-5-(methoxymethyl)pyrimidine is COCc1cnc(CCc2ccc3c(F)c(CCc4cc(F)c(OC(F)F)c(F)c4)ccc3c2)nc1.

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

The InChIKey is MQJCJBFZFGDJAQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H23F5N2O2/c1-35-15-18-13-33-24(34-14-18)9-4-16-3-8-21-20(10-16)7-6-19(25(21)30)5-2-17-11-22(28)26(23(29)12-17)36-27(31)32/h3,6-8,10-14,27H,2,4-5,9,15H2,1H3.

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

2-[2-[6-[2-[4-(difluoromethoxy)-3,5-difluorophenyl]ethyl]-5-fluoronaphthalen-2-yl]ethyl]-5-(methoxymethyl)pyrimidine has a molecular weight of 502.48 g/mol, XLogP of 6.37, 10 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[2-[6-[2-[4-(difluoromethoxy)-3,5-difluorophenyl]ethyl]-5-fluoronaphthalen-2-yl]ethyl]-5-(methoxymethyl)pyrimidine is sourced from PubChem (CID 139871217), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).