4-methoxy-2-methyl-6-[1-[1-[2-methyl-4-(trifluoromethyl)phenyl]ethyl]triazol-4-yl]pyrimidine

C18H18F3N5O — CID 122539164

IUPAC4-methoxy-2-methyl-6-[1-[1-[2-methyl-4-(trifluoromethyl)phenyl]ethyl]triazol-4-yl]pyrimidine
SMILESCOc1cc(-c2cn(C(C)c3ccc(C(F)(F)F)cc3C)nn2)nc(C)n1
InChIInChI=1S/C18H18F3N5O/c1-10-7-13(18(19,20)21)5-6-14(10)11(2)26-9-16(24-25-26)15-8-17(27-4)23-12(3)22-15/h5-9,11H,1-4H3
InChIKeyFZDTWODEMNULKD-UHFFFAOYSA-N
MW377.37 g/mol
LogP3.99
Rot. Bonds4

About 4-methoxy-2-methyl-6-[1-[1-[2-methyl-4-(trifluoromethyl)phenyl]ethyl]triazol-4-yl]pyrimidine

4-methoxy-2-methyl-6-[1-[1-[2-methyl-4-(trifluoromethyl)phenyl]ethyl]triazol-4-yl]pyrimidine (PubChem CID 122539164) has the molecular formula C18H18F3N5O and a molecular weight of 377.37 g/mol. Its IUPAC name is 4-methoxy-2-methyl-6-[1-[1-[2-methyl-4-(trifluoromethyl)phenyl]ethyl]triazol-4-yl]pyrimidine.

Molecular Properties

Compound Name4-methoxy-2-methyl-6-[1-[1-[2-methyl-4-(trifluoromethyl)phenyl]ethyl]triazol-4-yl]pyrimidine
PubChem CID122539164
Molecular FormulaC18H18F3N5O
Molecular Weight377.37 g/mol
Exact Mass377.15
IUPAC Name4-methoxy-2-methyl-6-[1-[1-[2-methyl-4-(trifluoromethyl)phenyl]ethyl]triazol-4-yl]pyrimidine
SMILESCOc1cc(-c2cn(C(C)c3ccc(C(F)(F)F)cc3C)nn2)nc(C)n1
InChIInChI=1S/C18H18F3N5O/c1-10-7-13(18(19,20)21)5-6-14(10)11(2)26-9-16(24-25-26)15-8-17(27-4)23-12(3)22-15/h5-9,11H,1-4H3
InChIKeyFZDTWODEMNULKD-UHFFFAOYSA-N
XLogP3.99
TPSA65.72 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.37
LogP ≤ 53.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-methoxy-2-methyl-6-[1-[1-[2-methyl-4-(trifluoromethyl)phenyl]ethyl]triazol-4-yl]pyrimidine?
The IUPAC name of 4-methoxy-2-methyl-6-[1-[1-[2-methyl-4-(trifluoromethyl)phenyl]ethyl]triazol-4-yl]pyrimidine (CID 122539164) is 4-methoxy-2-methyl-6-[1-[1-[2-methyl-4-(trifluoromethyl)phenyl]ethyl]triazol-4-yl]pyrimidine.
What is the SMILES notation for 4-methoxy-2-methyl-6-[1-[1-[2-methyl-4-(trifluoromethyl)phenyl]ethyl]triazol-4-yl]pyrimidine?
The canonical SMILES for 4-methoxy-2-methyl-6-[1-[1-[2-methyl-4-(trifluoromethyl)phenyl]ethyl]triazol-4-yl]pyrimidine is COc1cc(-c2cn(C(C)c3ccc(C(F)(F)F)cc3C)nn2)nc(C)n1.
What is the InChIKey of 4-methoxy-2-methyl-6-[1-[1-[2-methyl-4-(trifluoromethyl)phenyl]ethyl]triazol-4-yl]pyrimidine?
The InChIKey is FZDTWODEMNULKD-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18F3N5O/c1-10-7-13(18(19,20)21)5-6-14(10)11(2)26-9-16(24-25-26)15-8-17(27-4)23-12(3)22-15/h5-9,11H,1-4H3.
What are the key properties of 4-methoxy-2-methyl-6-[1-[1-[2-methyl-4-(trifluoromethyl)phenyl]ethyl]triazol-4-yl]pyrimidine?
4-methoxy-2-methyl-6-[1-[1-[2-methyl-4-(trifluoromethyl)phenyl]ethyl]triazol-4-yl]pyrimidine has a molecular weight of 377.37 g/mol, XLogP of 3.99, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methoxy-2-methyl-6-[1-[1-[2-methyl-4-(trifluoromethyl)phenyl]ethyl]triazol-4-yl]pyrimidine is sourced from PubChem (CID 122539164), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).