2-[2-[3,5-difluoro-4-[2-(5,6,7-trifluoronaphthalen-2-yl)ethynyl]phenyl]ethyl]-5-(2-methoxyethyl)pyrimidine

C27H19F5N2O — CID 139857514

IUPAC2-[2-[3,5-difluoro-4-[2-(5,6,7-trifluoronaphthalen-2-yl)ethynyl]phenyl]ethyl]-5-(2-methoxyethyl)pyrimidine
SMILESCOCCc1cnc(CCc2cc(F)c(C#Cc3ccc4c(F)c(F)c(F)cc4c3)c(F)c2)nc1
InChIInChI=1S/C27H19F5N2O/c1-35-9-8-18-14-33-25(34-15-18)7-4-17-11-22(28)21(23(29)12-17)6-3-16-2-5-20-19(10-16)13-24(30)27(32)26(20)31/h2,5,10-15H,4,7-9H2,1H3
InChIKeyMJJKRZUZBPOPAC-UHFFFAOYSA-N
MW482.45 g/mol
LogP5.70
Rot. Bonds6

About 2-[2-[3,5-difluoro-4-[2-(5,6,7-trifluoronaphthalen-2-yl)ethynyl]phenyl]ethyl]-5-(2-methoxyethyl)pyrimidine

2-[2-[3,5-difluoro-4-[2-(5,6,7-trifluoronaphthalen-2-yl)ethynyl]phenyl]ethyl]-5-(2-methoxyethyl)pyrimidine (PubChem CID 139857514) has the molecular formula C27H19F5N2O and a molecular weight of 482.45 g/mol. Its IUPAC name is 2-[2-[3,5-difluoro-4-[2-(5,6,7-trifluoronaphthalen-2-yl)ethynyl]phenyl]ethyl]-5-(2-methoxyethyl)pyrimidine.

Molecular Properties

Compound Name2-[2-[3,5-difluoro-4-[2-(5,6,7-trifluoronaphthalen-2-yl)ethynyl]phenyl]ethyl]-5-(2-methoxyethyl)pyrimidine
PubChem CID139857514
Molecular FormulaC27H19F5N2O
Molecular Weight482.45 g/mol
Exact Mass482.14
IUPAC Name2-[2-[3,5-difluoro-4-[2-(5,6,7-trifluoronaphthalen-2-yl)ethynyl]phenyl]ethyl]-5-(2-methoxyethyl)pyrimidine
SMILESCOCCc1cnc(CCc2cc(F)c(C#Cc3ccc4c(F)c(F)c(F)cc4c3)c(F)c2)nc1
InChIInChI=1S/C27H19F5N2O/c1-35-9-8-18-14-33-25(34-15-18)7-4-17-11-22(28)21(23(29)12-17)6-3-16-2-5-20-19(10-16)13-24(30)27(32)26(20)31/h2,5,10-15H,4,7-9H2,1H3
InChIKeyMJJKRZUZBPOPAC-UHFFFAOYSA-N
XLogP5.70
TPSA35.01 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500482.45
LogP ≤ 55.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[2-[3,5-difluoro-4-[2-(5,6,7-trifluoronaphthalen-2-yl)ethynyl]phenyl]ethyl]-5-(2-methoxyethyl)pyrimidine?
The IUPAC name of 2-[2-[3,5-difluoro-4-[2-(5,6,7-trifluoronaphthalen-2-yl)ethynyl]phenyl]ethyl]-5-(2-methoxyethyl)pyrimidine (CID 139857514) is 2-[2-[3,5-difluoro-4-[2-(5,6,7-trifluoronaphthalen-2-yl)ethynyl]phenyl]ethyl]-5-(2-methoxyethyl)pyrimidine.
What is the SMILES notation for 2-[2-[3,5-difluoro-4-[2-(5,6,7-trifluoronaphthalen-2-yl)ethynyl]phenyl]ethyl]-5-(2-methoxyethyl)pyrimidine?
The canonical SMILES for 2-[2-[3,5-difluoro-4-[2-(5,6,7-trifluoronaphthalen-2-yl)ethynyl]phenyl]ethyl]-5-(2-methoxyethyl)pyrimidine is COCCc1cnc(CCc2cc(F)c(C#Cc3ccc4c(F)c(F)c(F)cc4c3)c(F)c2)nc1.
What is the InChIKey of 2-[2-[3,5-difluoro-4-[2-(5,6,7-trifluoronaphthalen-2-yl)ethynyl]phenyl]ethyl]-5-(2-methoxyethyl)pyrimidine?
The InChIKey is MJJKRZUZBPOPAC-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H19F5N2O/c1-35-9-8-18-14-33-25(34-15-18)7-4-17-11-22(28)21(23(29)12-17)6-3-16-2-5-20-19(10-16)13-24(30)27(32)26(20)31/h2,5,10-15H,4,7-9H2,1H3.
What are the key properties of 2-[2-[3,5-difluoro-4-[2-(5,6,7-trifluoronaphthalen-2-yl)ethynyl]phenyl]ethyl]-5-(2-methoxyethyl)pyrimidine?
2-[2-[3,5-difluoro-4-[2-(5,6,7-trifluoronaphthalen-2-yl)ethynyl]phenyl]ethyl]-5-(2-methoxyethyl)pyrimidine has a molecular weight of 482.45 g/mol, XLogP of 5.70, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[3,5-difluoro-4-[2-(5,6,7-trifluoronaphthalen-2-yl)ethynyl]phenyl]ethyl]-5-(2-methoxyethyl)pyrimidine is sourced from PubChem (CID 139857514), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).