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

C27H20F4N2O — CID 139857266

IUPAC2-[2-[3-fluoro-4-[2-(5,6,7-trifluoronaphthalen-2-yl)ethynyl]phenyl]ethyl]-5-(2-methoxyethyl)pyrimidine
SMILESCOCCc1cnc(CCc2ccc(C#Cc3ccc4c(F)c(F)c(F)cc4c3)c(F)c2)nc1
InChIInChI=1S/C27H20F4N2O/c1-34-11-10-19-15-32-25(33-16-19)9-5-18-3-7-20(23(28)13-18)6-2-17-4-8-22-21(12-17)14-24(29)27(31)26(22)30/h3-4,7-8,12-16H,5,9-11H2,1H3
InChIKeyHQSQKYWQOFRHFQ-UHFFFAOYSA-N
MW464.46 g/mol
LogP5.56
Rot. Bonds6

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

2-[2-[3-fluoro-4-[2-(5,6,7-trifluoronaphthalen-2-yl)ethynyl]phenyl]ethyl]-5-(2-methoxyethyl)pyrimidine (PubChem CID 139857266) has the molecular formula C27H20F4N2O and a molecular weight of 464.46 g/mol. Its IUPAC name is 2-[2-[3-fluoro-4-[2-(5,6,7-trifluoronaphthalen-2-yl)ethynyl]phenyl]ethyl]-5-(2-methoxyethyl)pyrimidine.

Molecular Properties

Compound Name2-[2-[3-fluoro-4-[2-(5,6,7-trifluoronaphthalen-2-yl)ethynyl]phenyl]ethyl]-5-(2-methoxyethyl)pyrimidine
PubChem CID139857266
Molecular FormulaC27H20F4N2O
Molecular Weight464.46 g/mol
Exact Mass464.15
IUPAC Name2-[2-[3-fluoro-4-[2-(5,6,7-trifluoronaphthalen-2-yl)ethynyl]phenyl]ethyl]-5-(2-methoxyethyl)pyrimidine
SMILESCOCCc1cnc(CCc2ccc(C#Cc3ccc4c(F)c(F)c(F)cc4c3)c(F)c2)nc1
InChIInChI=1S/C27H20F4N2O/c1-34-11-10-19-15-32-25(33-16-19)9-5-18-3-7-20(23(28)13-18)6-2-17-4-8-22-21(12-17)14-24(29)27(31)26(22)30/h3-4,7-8,12-16H,5,9-11H2,1H3
InChIKeyHQSQKYWQOFRHFQ-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': 'halogenated_ring_2', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Analyze 2-[2-[3-fluoro-4-[2-(5,6,7-trifluoronaphthalen-2-yl)ethynyl]phenyl]ethyl]-5-(2-methoxyethyl)pyrimidine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-[2-[3-fluoro-4-[2-(5,6,7-trifluoronaphthalen-2-yl)ethynyl]phenyl]ethyl]-5-(2-methoxyethyl)pyrimidine?
The IUPAC name of 2-[2-[3-fluoro-4-[2-(5,6,7-trifluoronaphthalen-2-yl)ethynyl]phenyl]ethyl]-5-(2-methoxyethyl)pyrimidine (CID 139857266) is 2-[2-[3-fluoro-4-[2-(5,6,7-trifluoronaphthalen-2-yl)ethynyl]phenyl]ethyl]-5-(2-methoxyethyl)pyrimidine.
What is the SMILES notation for 2-[2-[3-fluoro-4-[2-(5,6,7-trifluoronaphthalen-2-yl)ethynyl]phenyl]ethyl]-5-(2-methoxyethyl)pyrimidine?
The canonical SMILES for 2-[2-[3-fluoro-4-[2-(5,6,7-trifluoronaphthalen-2-yl)ethynyl]phenyl]ethyl]-5-(2-methoxyethyl)pyrimidine is COCCc1cnc(CCc2ccc(C#Cc3ccc4c(F)c(F)c(F)cc4c3)c(F)c2)nc1.
What is the InChIKey of 2-[2-[3-fluoro-4-[2-(5,6,7-trifluoronaphthalen-2-yl)ethynyl]phenyl]ethyl]-5-(2-methoxyethyl)pyrimidine?
The InChIKey is HQSQKYWQOFRHFQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H20F4N2O/c1-34-11-10-19-15-32-25(33-16-19)9-5-18-3-7-20(23(28)13-18)6-2-17-4-8-22-21(12-17)14-24(29)27(31)26(22)30/h3-4,7-8,12-16H,5,9-11H2,1H3.
What are the key properties of 2-[2-[3-fluoro-4-[2-(5,6,7-trifluoronaphthalen-2-yl)ethynyl]phenyl]ethyl]-5-(2-methoxyethyl)pyrimidine?
2-[2-[3-fluoro-4-[2-(5,6,7-trifluoronaphthalen-2-yl)ethynyl]phenyl]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-[3-fluoro-4-[2-(5,6,7-trifluoronaphthalen-2-yl)ethynyl]phenyl]ethyl]-5-(2-methoxyethyl)pyrimidine is sourced from PubChem (CID 139857266), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).