4-(furan-3-yl)-2-[3-(3-methylphenyl)phenyl]-6-(trifluoromethyl)pyrimidine

C22H15F3N2O — CID 130289176

IUPAC4-(furan-3-yl)-2-[3-(3-methylphenyl)phenyl]-6-(trifluoromethyl)pyrimidine
SMILESCc1cccc(-c2cccc(-c3nc(-c4ccoc4)cc(C(F)(F)F)n3)c2)c1
InChIInChI=1S/C22H15F3N2O/c1-14-4-2-5-15(10-14)16-6-3-7-17(11-16)21-26-19(18-8-9-28-13-18)12-20(27-21)22(23,24)25/h2-13H,1H3
InChIKeyXOWFJSRKEIWJRG-UHFFFAOYSA-N
MW380.37 g/mol
LogP6.40
Rot. Bonds3

About 4-(furan-3-yl)-2-[3-(3-methylphenyl)phenyl]-6-(trifluoromethyl)pyrimidine

4-(furan-3-yl)-2-[3-(3-methylphenyl)phenyl]-6-(trifluoromethyl)pyrimidine (PubChem CID 130289176) has the molecular formula C22H15F3N2O and a molecular weight of 380.37 g/mol. Its IUPAC name is 4-(furan-3-yl)-2-[3-(3-methylphenyl)phenyl]-6-(trifluoromethyl)pyrimidine.

Molecular Properties

Compound Name4-(furan-3-yl)-2-[3-(3-methylphenyl)phenyl]-6-(trifluoromethyl)pyrimidine
PubChem CID130289176
Molecular FormulaC22H15F3N2O
Molecular Weight380.37 g/mol
Exact Mass380.11
IUPAC Name4-(furan-3-yl)-2-[3-(3-methylphenyl)phenyl]-6-(trifluoromethyl)pyrimidine
SMILESCc1cccc(-c2cccc(-c3nc(-c4ccoc4)cc(C(F)(F)F)n3)c2)c1
InChIInChI=1S/C22H15F3N2O/c1-14-4-2-5-15(10-14)16-6-3-7-17(11-16)21-26-19(18-8-9-28-13-18)12-20(27-21)22(23,24)25/h2-13H,1H3
InChIKeyXOWFJSRKEIWJRG-UHFFFAOYSA-N
XLogP6.40
TPSA38.92 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500380.37
LogP ≤ 56.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-(furan-3-yl)-2-[3-(3-methylphenyl)phenyl]-6-(trifluoromethyl)pyrimidine?
The IUPAC name of 4-(furan-3-yl)-2-[3-(3-methylphenyl)phenyl]-6-(trifluoromethyl)pyrimidine (CID 130289176) is 4-(furan-3-yl)-2-[3-(3-methylphenyl)phenyl]-6-(trifluoromethyl)pyrimidine.
What is the SMILES notation for 4-(furan-3-yl)-2-[3-(3-methylphenyl)phenyl]-6-(trifluoromethyl)pyrimidine?
The canonical SMILES for 4-(furan-3-yl)-2-[3-(3-methylphenyl)phenyl]-6-(trifluoromethyl)pyrimidine is Cc1cccc(-c2cccc(-c3nc(-c4ccoc4)cc(C(F)(F)F)n3)c2)c1.
What is the InChIKey of 4-(furan-3-yl)-2-[3-(3-methylphenyl)phenyl]-6-(trifluoromethyl)pyrimidine?
The InChIKey is XOWFJSRKEIWJRG-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H15F3N2O/c1-14-4-2-5-15(10-14)16-6-3-7-17(11-16)21-26-19(18-8-9-28-13-18)12-20(27-21)22(23,24)25/h2-13H,1H3.
What are the key properties of 4-(furan-3-yl)-2-[3-(3-methylphenyl)phenyl]-6-(trifluoromethyl)pyrimidine?
4-(furan-3-yl)-2-[3-(3-methylphenyl)phenyl]-6-(trifluoromethyl)pyrimidine has a molecular weight of 380.37 g/mol, XLogP of 6.40, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(furan-3-yl)-2-[3-(3-methylphenyl)phenyl]-6-(trifluoromethyl)pyrimidine is sourced from PubChem (CID 130289176), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).