5-[[2-methyl-6-(trifluoromethyl)phenyl]methoxy]-2-(4-pyridin-2-yltriazol-1-yl)pyrimidine

C20H15F3N6O — CID 170608532

IUPAC5-[[2-methyl-6-(trifluoromethyl)phenyl]methoxy]-2-(4-pyridin-2-yltriazol-1-yl)pyrimidine
SMILESCc1cccc(C(F)(F)F)c1COc1cnc(-n2cc(-c3ccccn3)nn2)nc1
InChIInChI=1S/C20H15F3N6O/c1-13-5-4-6-16(20(21,22)23)15(13)12-30-14-9-25-19(26-10-14)29-11-18(27-28-29)17-7-2-3-8-24-17/h2-11H,12H2,1H3
InChIKeyIIXTXOPCPPHPCH-UHFFFAOYSA-N
MW412.38 g/mol
LogP4.03
Rot. Bonds5

About 5-[[2-methyl-6-(trifluoromethyl)phenyl]methoxy]-2-(4-pyridin-2-yltriazol-1-yl)pyrimidine

5-[[2-methyl-6-(trifluoromethyl)phenyl]methoxy]-2-(4-pyridin-2-yltriazol-1-yl)pyrimidine (PubChem CID 170608532) has the molecular formula C20H15F3N6O and a molecular weight of 412.38 g/mol. Its IUPAC name is 5-[[2-methyl-6-(trifluoromethyl)phenyl]methoxy]-2-(4-pyridin-2-yltriazol-1-yl)pyrimidine.

Molecular Properties

Compound Name5-[[2-methyl-6-(trifluoromethyl)phenyl]methoxy]-2-(4-pyridin-2-yltriazol-1-yl)pyrimidine
PubChem CID170608532
Molecular FormulaC20H15F3N6O
Molecular Weight412.38 g/mol
Exact Mass412.13
IUPAC Name5-[[2-methyl-6-(trifluoromethyl)phenyl]methoxy]-2-(4-pyridin-2-yltriazol-1-yl)pyrimidine
SMILESCc1cccc(C(F)(F)F)c1COc1cnc(-n2cc(-c3ccccn3)nn2)nc1
InChIInChI=1S/C20H15F3N6O/c1-13-5-4-6-16(20(21,22)23)15(13)12-30-14-9-25-19(26-10-14)29-11-18(27-28-29)17-7-2-3-8-24-17/h2-11H,12H2,1H3
InChIKeyIIXTXOPCPPHPCH-UHFFFAOYSA-N
XLogP4.03
TPSA78.61 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.38
LogP ≤ 54.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 5-[[2-methyl-6-(trifluoromethyl)phenyl]methoxy]-2-(4-pyridin-2-yltriazol-1-yl)pyrimidine?
The IUPAC name of 5-[[2-methyl-6-(trifluoromethyl)phenyl]methoxy]-2-(4-pyridin-2-yltriazol-1-yl)pyrimidine (CID 170608532) is 5-[[2-methyl-6-(trifluoromethyl)phenyl]methoxy]-2-(4-pyridin-2-yltriazol-1-yl)pyrimidine.
What is the SMILES notation for 5-[[2-methyl-6-(trifluoromethyl)phenyl]methoxy]-2-(4-pyridin-2-yltriazol-1-yl)pyrimidine?
The canonical SMILES for 5-[[2-methyl-6-(trifluoromethyl)phenyl]methoxy]-2-(4-pyridin-2-yltriazol-1-yl)pyrimidine is Cc1cccc(C(F)(F)F)c1COc1cnc(-n2cc(-c3ccccn3)nn2)nc1.
What is the InChIKey of 5-[[2-methyl-6-(trifluoromethyl)phenyl]methoxy]-2-(4-pyridin-2-yltriazol-1-yl)pyrimidine?
The InChIKey is IIXTXOPCPPHPCH-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H15F3N6O/c1-13-5-4-6-16(20(21,22)23)15(13)12-30-14-9-25-19(26-10-14)29-11-18(27-28-29)17-7-2-3-8-24-17/h2-11H,12H2,1H3.
What are the key properties of 5-[[2-methyl-6-(trifluoromethyl)phenyl]methoxy]-2-(4-pyridin-2-yltriazol-1-yl)pyrimidine?
5-[[2-methyl-6-(trifluoromethyl)phenyl]methoxy]-2-(4-pyridin-2-yltriazol-1-yl)pyrimidine has a molecular weight of 412.38 g/mol, XLogP of 4.03, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[2-methyl-6-(trifluoromethyl)phenyl]methoxy]-2-(4-pyridin-2-yltriazol-1-yl)pyrimidine is sourced from PubChem (CID 170608532), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).