5-[3-[2-[4-(difluoromethoxy)-3-methylphenyl]ethynyl]phenyl]pyrimidine

C20H14F2N2O — CID 153339172

IUPAC5-[3-[2-[4-(difluoromethoxy)-3-methylphenyl]ethynyl]phenyl]pyrimidine
SMILESCc1cc(C#Cc2cccc(-c3cncnc3)c2)ccc1OC(F)F
InChIInChI=1S/C20H14F2N2O/c1-14-9-16(7-8-19(14)25-20(21)22)6-5-15-3-2-4-17(10-15)18-11-23-13-24-12-18/h2-4,7-13,20H,1H3
InChIKeyBQPXEXXGZAADNC-UHFFFAOYSA-N
MW336.34 g/mol
LogP4.45
Rot. Bonds3

About 5-[3-[2-[4-(difluoromethoxy)-3-methylphenyl]ethynyl]phenyl]pyrimidine

5-[3-[2-[4-(difluoromethoxy)-3-methylphenyl]ethynyl]phenyl]pyrimidine (PubChem CID 153339172) has the molecular formula C20H14F2N2O and a molecular weight of 336.34 g/mol. Its IUPAC name is 5-[3-[2-[4-(difluoromethoxy)-3-methylphenyl]ethynyl]phenyl]pyrimidine.

Molecular Properties

Compound Name5-[3-[2-[4-(difluoromethoxy)-3-methylphenyl]ethynyl]phenyl]pyrimidine
PubChem CID153339172
Molecular FormulaC20H14F2N2O
Molecular Weight336.34 g/mol
Exact Mass336.11
IUPAC Name5-[3-[2-[4-(difluoromethoxy)-3-methylphenyl]ethynyl]phenyl]pyrimidine
SMILESCc1cc(C#Cc2cccc(-c3cncnc3)c2)ccc1OC(F)F
InChIInChI=1S/C20H14F2N2O/c1-14-9-16(7-8-19(14)25-20(21)22)6-5-15-3-2-4-17(10-15)18-11-23-13-24-12-18/h2-4,7-13,20H,1H3
InChIKeyBQPXEXXGZAADNC-UHFFFAOYSA-N
XLogP4.45
TPSA35.01 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.34
LogP ≤ 54.45
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 5-[3-[2-[4-(difluoromethoxy)-3-methylphenyl]ethynyl]phenyl]pyrimidine?
The IUPAC name of 5-[3-[2-[4-(difluoromethoxy)-3-methylphenyl]ethynyl]phenyl]pyrimidine (CID 153339172) is 5-[3-[2-[4-(difluoromethoxy)-3-methylphenyl]ethynyl]phenyl]pyrimidine.
What is the SMILES notation for 5-[3-[2-[4-(difluoromethoxy)-3-methylphenyl]ethynyl]phenyl]pyrimidine?
The canonical SMILES for 5-[3-[2-[4-(difluoromethoxy)-3-methylphenyl]ethynyl]phenyl]pyrimidine is Cc1cc(C#Cc2cccc(-c3cncnc3)c2)ccc1OC(F)F.
What is the InChIKey of 5-[3-[2-[4-(difluoromethoxy)-3-methylphenyl]ethynyl]phenyl]pyrimidine?
The InChIKey is BQPXEXXGZAADNC-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H14F2N2O/c1-14-9-16(7-8-19(14)25-20(21)22)6-5-15-3-2-4-17(10-15)18-11-23-13-24-12-18/h2-4,7-13,20H,1H3.
What are the key properties of 5-[3-[2-[4-(difluoromethoxy)-3-methylphenyl]ethynyl]phenyl]pyrimidine?
5-[3-[2-[4-(difluoromethoxy)-3-methylphenyl]ethynyl]phenyl]pyrimidine has a molecular weight of 336.34 g/mol, XLogP of 4.45, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[3-[2-[4-(difluoromethoxy)-3-methylphenyl]ethynyl]phenyl]pyrimidine is sourced from PubChem (CID 153339172), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).