2-[2-[4-[2-(5,6-difluoronaphthalen-2-yl)ethynyl]-3,5-difluorophenyl]ethyl]-5-(2-methoxyethyl)pyrimidine

C27H20F4N2O — CID 139858307

IUPAC2-[2-[4-[2-(5,6-difluoronaphthalen-2-yl)ethynyl]-3,5-difluorophenyl]ethyl]-5-(2-methoxyethyl)pyrimidine
SMILESCOCCc1cnc(CCc2cc(F)c(C#Cc3ccc4c(F)c(F)ccc4c3)c(F)c2)nc1
InChIInChI=1S/C27H20F4N2O/c1-34-11-10-19-15-32-26(33-16-19)9-4-18-13-24(29)22(25(30)14-18)7-3-17-2-6-21-20(12-17)5-8-23(28)27(21)31/h2,5-6,8,12-16H,4,9-11H2,1H3
InChIKeyQZXKRXHRGXEJRZ-UHFFFAOYSA-N
MW464.46 g/mol
LogP5.56
Rot. Bonds6

About 2-[2-[4-[2-(5,6-difluoronaphthalen-2-yl)ethynyl]-3,5-difluorophenyl]ethyl]-5-(2-methoxyethyl)pyrimidine

2-[2-[4-[2-(5,6-difluoronaphthalen-2-yl)ethynyl]-3,5-difluorophenyl]ethyl]-5-(2-methoxyethyl)pyrimidine (PubChem CID 139858307) has the molecular formula C27H20F4N2O and a molecular weight of 464.46 g/mol. Its IUPAC name is 2-[2-[4-[2-(5,6-difluoronaphthalen-2-yl)ethynyl]-3,5-difluorophenyl]ethyl]-5-(2-methoxyethyl)pyrimidine.

Molecular Properties

Compound Name2-[2-[4-[2-(5,6-difluoronaphthalen-2-yl)ethynyl]-3,5-difluorophenyl]ethyl]-5-(2-methoxyethyl)pyrimidine
PubChem CID139858307
Molecular FormulaC27H20F4N2O
Molecular Weight464.46 g/mol
Exact Mass464.15
IUPAC Name2-[2-[4-[2-(5,6-difluoronaphthalen-2-yl)ethynyl]-3,5-difluorophenyl]ethyl]-5-(2-methoxyethyl)pyrimidine
SMILESCOCCc1cnc(CCc2cc(F)c(C#Cc3ccc4c(F)c(F)ccc4c3)c(F)c2)nc1
InChIInChI=1S/C27H20F4N2O/c1-34-11-10-19-15-32-26(33-16-19)9-4-18-13-24(29)22(25(30)14-18)7-3-17-2-6-21-20(12-17)5-8-23(28)27(21)31/h2,5-6,8,12-16H,4,9-11H2,1H3
InChIKeyQZXKRXHRGXEJRZ-UHFFFAOYSA-N
XLogP5.56
TPSA35.01 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500464.46
LogP ≤ 55.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[2-[4-[2-(5,6-difluoronaphthalen-2-yl)ethynyl]-3,5-difluorophenyl]ethyl]-5-(2-methoxyethyl)pyrimidine?
The IUPAC name of 2-[2-[4-[2-(5,6-difluoronaphthalen-2-yl)ethynyl]-3,5-difluorophenyl]ethyl]-5-(2-methoxyethyl)pyrimidine (CID 139858307) is 2-[2-[4-[2-(5,6-difluoronaphthalen-2-yl)ethynyl]-3,5-difluorophenyl]ethyl]-5-(2-methoxyethyl)pyrimidine.
What is the SMILES notation for 2-[2-[4-[2-(5,6-difluoronaphthalen-2-yl)ethynyl]-3,5-difluorophenyl]ethyl]-5-(2-methoxyethyl)pyrimidine?
The canonical SMILES for 2-[2-[4-[2-(5,6-difluoronaphthalen-2-yl)ethynyl]-3,5-difluorophenyl]ethyl]-5-(2-methoxyethyl)pyrimidine is COCCc1cnc(CCc2cc(F)c(C#Cc3ccc4c(F)c(F)ccc4c3)c(F)c2)nc1.
What is the InChIKey of 2-[2-[4-[2-(5,6-difluoronaphthalen-2-yl)ethynyl]-3,5-difluorophenyl]ethyl]-5-(2-methoxyethyl)pyrimidine?
The InChIKey is QZXKRXHRGXEJRZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H20F4N2O/c1-34-11-10-19-15-32-26(33-16-19)9-4-18-13-24(29)22(25(30)14-18)7-3-17-2-6-21-20(12-17)5-8-23(28)27(21)31/h2,5-6,8,12-16H,4,9-11H2,1H3.
What are the key properties of 2-[2-[4-[2-(5,6-difluoronaphthalen-2-yl)ethynyl]-3,5-difluorophenyl]ethyl]-5-(2-methoxyethyl)pyrimidine?
2-[2-[4-[2-(5,6-difluoronaphthalen-2-yl)ethynyl]-3,5-difluorophenyl]ethyl]-5-(2-methoxyethyl)pyrimidine has a molecular weight of 464.46 g/mol, XLogP of 5.56, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[4-[2-(5,6-difluoronaphthalen-2-yl)ethynyl]-3,5-difluorophenyl]ethyl]-5-(2-methoxyethyl)pyrimidine is sourced from PubChem (CID 139858307), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).