2-(3,5-dimethylpyrazol-1-yl)-N-(1,3-oxazol-2-ylmethyl)-6-[[3-(trifluoromethyl)phenyl]methyl]pyrimidin-4-amine

C21H19F3N6O — CID 158046242

IUPAC2-(3,5-dimethylpyrazol-1-yl)-N-(1,3-oxazol-2-ylmethyl)-6-[[3-(trifluoromethyl)phenyl]methyl]pyrimidin-4-amine
SMILESCc1cc(C)n(-c2nc(Cc3cccc(C(F)(F)F)c3)cc(NCc3ncco3)n2)n1
InChIInChI=1S/C21H19F3N6O/c1-13-8-14(2)30(29-13)20-27-17(10-15-4-3-5-16(9-15)21(22,23)24)11-18(28-20)26-12-19-25-6-7-31-19/h3-9,11H,10,12H2,1-2H3,(H,26,27,28)
InChIKeyZEQYFGYFRGLZCK-UHFFFAOYSA-N
MW428.42 g/mol
LogP4.49
Rot. Bonds6

About 2-(3,5-dimethylpyrazol-1-yl)-N-(1,3-oxazol-2-ylmethyl)-6-[[3-(trifluoromethyl)phenyl]methyl]pyrimidin-4-amine

2-(3,5-dimethylpyrazol-1-yl)-N-(1,3-oxazol-2-ylmethyl)-6-[[3-(trifluoromethyl)phenyl]methyl]pyrimidin-4-amine (PubChem CID 158046242) has the molecular formula C21H19F3N6O and a molecular weight of 428.42 g/mol. Its IUPAC name is 2-(3,5-dimethylpyrazol-1-yl)-N-(1,3-oxazol-2-ylmethyl)-6-[[3-(trifluoromethyl)phenyl]methyl]pyrimidin-4-amine.

Molecular Properties

Compound Name2-(3,5-dimethylpyrazol-1-yl)-N-(1,3-oxazol-2-ylmethyl)-6-[[3-(trifluoromethyl)phenyl]methyl]pyrimidin-4-amine
PubChem CID158046242
Molecular FormulaC21H19F3N6O
Molecular Weight428.42 g/mol
Exact Mass428.16
IUPAC Name2-(3,5-dimethylpyrazol-1-yl)-N-(1,3-oxazol-2-ylmethyl)-6-[[3-(trifluoromethyl)phenyl]methyl]pyrimidin-4-amine
SMILESCc1cc(C)n(-c2nc(Cc3cccc(C(F)(F)F)c3)cc(NCc3ncco3)n2)n1
InChIInChI=1S/C21H19F3N6O/c1-13-8-14(2)30(29-13)20-27-17(10-15-4-3-5-16(9-15)21(22,23)24)11-18(28-20)26-12-19-25-6-7-31-19/h3-9,11H,10,12H2,1-2H3,(H,26,27,28)
InChIKeyZEQYFGYFRGLZCK-UHFFFAOYSA-N
XLogP4.49
TPSA81.66 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.42
LogP ≤ 54.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-(3,5-dimethylpyrazol-1-yl)-N-(1,3-oxazol-2-ylmethyl)-6-[[3-(trifluoromethyl)phenyl]methyl]pyrimidin-4-amine?
The IUPAC name of 2-(3,5-dimethylpyrazol-1-yl)-N-(1,3-oxazol-2-ylmethyl)-6-[[3-(trifluoromethyl)phenyl]methyl]pyrimidin-4-amine (CID 158046242) is 2-(3,5-dimethylpyrazol-1-yl)-N-(1,3-oxazol-2-ylmethyl)-6-[[3-(trifluoromethyl)phenyl]methyl]pyrimidin-4-amine.
What is the SMILES notation for 2-(3,5-dimethylpyrazol-1-yl)-N-(1,3-oxazol-2-ylmethyl)-6-[[3-(trifluoromethyl)phenyl]methyl]pyrimidin-4-amine?
The canonical SMILES for 2-(3,5-dimethylpyrazol-1-yl)-N-(1,3-oxazol-2-ylmethyl)-6-[[3-(trifluoromethyl)phenyl]methyl]pyrimidin-4-amine is Cc1cc(C)n(-c2nc(Cc3cccc(C(F)(F)F)c3)cc(NCc3ncco3)n2)n1.
What is the InChIKey of 2-(3,5-dimethylpyrazol-1-yl)-N-(1,3-oxazol-2-ylmethyl)-6-[[3-(trifluoromethyl)phenyl]methyl]pyrimidin-4-amine?
The InChIKey is ZEQYFGYFRGLZCK-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19F3N6O/c1-13-8-14(2)30(29-13)20-27-17(10-15-4-3-5-16(9-15)21(22,23)24)11-18(28-20)26-12-19-25-6-7-31-19/h3-9,11H,10,12H2,1-2H3,(H,26,27,28).
What are the key properties of 2-(3,5-dimethylpyrazol-1-yl)-N-(1,3-oxazol-2-ylmethyl)-6-[[3-(trifluoromethyl)phenyl]methyl]pyrimidin-4-amine?
2-(3,5-dimethylpyrazol-1-yl)-N-(1,3-oxazol-2-ylmethyl)-6-[[3-(trifluoromethyl)phenyl]methyl]pyrimidin-4-amine has a molecular weight of 428.42 g/mol, XLogP of 4.49, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3,5-dimethylpyrazol-1-yl)-N-(1,3-oxazol-2-ylmethyl)-6-[[3-(trifluoromethyl)phenyl]methyl]pyrimidin-4-amine is sourced from PubChem (CID 158046242), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).