2-[2-[4-[2-(6-fluoronaphthalen-2-yl)ethynyl]phenyl]ethyl]-5-(2-methoxyethyl)pyrimidine

C27H23FN2O — CID 139858889

IUPAC2-[2-[4-[2-(6-fluoronaphthalen-2-yl)ethynyl]phenyl]ethyl]-5-(2-methoxyethyl)pyrimidine
SMILESCOCCc1cnc(CCc2ccc(C#Cc3ccc4cc(F)ccc4c3)cc2)nc1
InChIInChI=1S/C27H23FN2O/c1-31-15-14-23-18-29-27(30-19-23)13-9-21-4-2-20(3-5-21)6-7-22-8-10-25-17-26(28)12-11-24(25)16-22/h2-5,8,10-12,16-19H,9,13-15H2,1H3
InChIKeyQFHUZCQHZVZXKV-UHFFFAOYSA-N
MW410.49 g/mol
LogP5.14
Rot. Bonds6

About 2-[2-[4-[2-(6-fluoronaphthalen-2-yl)ethynyl]phenyl]ethyl]-5-(2-methoxyethyl)pyrimidine

2-[2-[4-[2-(6-fluoronaphthalen-2-yl)ethynyl]phenyl]ethyl]-5-(2-methoxyethyl)pyrimidine (PubChem CID 139858889) has the molecular formula C27H23FN2O and a molecular weight of 410.49 g/mol. Its IUPAC name is 2-[2-[4-[2-(6-fluoronaphthalen-2-yl)ethynyl]phenyl]ethyl]-5-(2-methoxyethyl)pyrimidine.

Molecular Properties

Compound Name2-[2-[4-[2-(6-fluoronaphthalen-2-yl)ethynyl]phenyl]ethyl]-5-(2-methoxyethyl)pyrimidine
PubChem CID139858889
Molecular FormulaC27H23FN2O
Molecular Weight410.49 g/mol
Exact Mass410.18
IUPAC Name2-[2-[4-[2-(6-fluoronaphthalen-2-yl)ethynyl]phenyl]ethyl]-5-(2-methoxyethyl)pyrimidine
SMILESCOCCc1cnc(CCc2ccc(C#Cc3ccc4cc(F)ccc4c3)cc2)nc1
InChIInChI=1S/C27H23FN2O/c1-31-15-14-23-18-29-27(30-19-23)13-9-21-4-2-20(3-5-21)6-7-22-8-10-25-17-26(28)12-11-24(25)16-22/h2-5,8,10-12,16-19H,9,13-15H2,1H3
InChIKeyQFHUZCQHZVZXKV-UHFFFAOYSA-N
XLogP5.14
TPSA35.01 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500410.49
LogP ≤ 55.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-[2-[4-[2-(6-fluoronaphthalen-2-yl)ethynyl]phenyl]ethyl]-5-methoxypyrimidine
CID 139858572
2-[2-[4-[2-(6,7-difluoronaphthalen-2-yl)ethynyl]phenyl]ethyl]-5-(3-methoxypropyl)pyrimidine
CID 139858546
2-[2-[5-fluoro-6-[2-(4-fluorophenyl)ethyl]naphthalen-2-yl]ethyl]-5-(2-methoxyethyl)pyrimidine
CID 139872502
2-[2-[4-[2-(6,7-difluoronaphthalen-2-yl)ethynyl]phenyl]ethyl]-5-(3-methoxypropyl)pyridine
CID 139858515
5-but-3-enyl-2-[2-[3,5-difluoro-4-[2-(6-fluoronaphthalen-2-yl)ethynyl]phenyl]ethyl]pyrimidine
CID 139857399
5-(2-methoxyethyl)-2-[2-[4-[2-(5,6,7-trifluoronaphthalen-2-yl)ethynyl]phenyl]ethyl]pyridine
CID 139857673
2-[3-fluoro-4-[2-(6-fluoronaphthalen-2-yl)ethynyl]phenyl]-5-(3-methoxypropyl)pyridine
CID 139859578
2-fluoro-6-[2-[4-(4-propylphenyl)phenyl]ethynyl]naphthalene
CID 139858897
2-fluoro-6-[2-[4-[2-(4-propoxyphenyl)ethynyl]phenyl]ethynyl]naphthalene
CID 139857665
2-[2-[4-[2-(5,6-difluoronaphthalen-2-yl)ethynyl]phenyl]ethyl]-5-methylpyrimidine
CID 139859286
2-[4-[2-(5,6-difluoronaphthalen-2-yl)ethynyl]phenyl]-5-(2-methoxyethyl)pyridine
CID 139857708
2-fluoro-6-[2-[2-fluoro-4-[4-(3-methoxypropyl)phenyl]phenyl]ethynyl]naphthalene
CID 139858176

Frequently Asked Questions

What is the IUPAC name of 2-[2-[4-[2-(6-fluoronaphthalen-2-yl)ethynyl]phenyl]ethyl]-5-(2-methoxyethyl)pyrimidine?
The IUPAC name of 2-[2-[4-[2-(6-fluoronaphthalen-2-yl)ethynyl]phenyl]ethyl]-5-(2-methoxyethyl)pyrimidine (CID 139858889) is 2-[2-[4-[2-(6-fluoronaphthalen-2-yl)ethynyl]phenyl]ethyl]-5-(2-methoxyethyl)pyrimidine.
What is the SMILES notation for 2-[2-[4-[2-(6-fluoronaphthalen-2-yl)ethynyl]phenyl]ethyl]-5-(2-methoxyethyl)pyrimidine?
The canonical SMILES for 2-[2-[4-[2-(6-fluoronaphthalen-2-yl)ethynyl]phenyl]ethyl]-5-(2-methoxyethyl)pyrimidine is COCCc1cnc(CCc2ccc(C#Cc3ccc4cc(F)ccc4c3)cc2)nc1.
What is the InChIKey of 2-[2-[4-[2-(6-fluoronaphthalen-2-yl)ethynyl]phenyl]ethyl]-5-(2-methoxyethyl)pyrimidine?
The InChIKey is QFHUZCQHZVZXKV-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H23FN2O/c1-31-15-14-23-18-29-27(30-19-23)13-9-21-4-2-20(3-5-21)6-7-22-8-10-25-17-26(28)12-11-24(25)16-22/h2-5,8,10-12,16-19H,9,13-15H2,1H3.
What are the key properties of 2-[2-[4-[2-(6-fluoronaphthalen-2-yl)ethynyl]phenyl]ethyl]-5-(2-methoxyethyl)pyrimidine?
2-[2-[4-[2-(6-fluoronaphthalen-2-yl)ethynyl]phenyl]ethyl]-5-(2-methoxyethyl)pyrimidine has a molecular weight of 410.49 g/mol, XLogP of 5.14, 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-(6-fluoronaphthalen-2-yl)ethynyl]phenyl]ethyl]-5-(2-methoxyethyl)pyrimidine is sourced from PubChem (CID 139858889), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).