2-[[4-(5-methylimidazo[5,1-b][1,3,4]oxadiazol-2-yl)phenyl]methyl]-N-[[2-(trifluoromethyl)phenyl]methyl]pyrimidin-4-amine

C24H19F3N6O — CID 152788937

IUPAC2-[[4-(5-methylimidazo[5,1-b][1,3,4]oxadiazol-2-yl)phenyl]methyl]-N-[[2-(trifluoromethyl)phenyl]methyl]pyrimidin-4-amine
SMILESCc1ncc2oc(-c3ccc(Cc4nccc(NCc5ccccc5C(F)(F)F)n4)cc3)nn12
InChIInChI=1S/C24H19F3N6O/c1-15-29-14-22-33(15)32-23(34-22)17-8-6-16(7-9-17)12-21-28-11-10-20(31-21)30-13-18-4-2-3-5-19(18)24(25,26)27/h2-11,14H,12-13H2,1H3,(H,28,30,31)
InChIKeySDZUJYJXPBWGKG-UHFFFAOYSA-N
MW464.45 g/mol
LogP5.31
Rot. Bonds6

About 2-[[4-(5-methylimidazo[5,1-b][1,3,4]oxadiazol-2-yl)phenyl]methyl]-N-[[2-(trifluoromethyl)phenyl]methyl]pyrimidin-4-amine

2-[[4-(5-methylimidazo[5,1-b][1,3,4]oxadiazol-2-yl)phenyl]methyl]-N-[[2-(trifluoromethyl)phenyl]methyl]pyrimidin-4-amine (PubChem CID 152788937) has the molecular formula C24H19F3N6O and a molecular weight of 464.45 g/mol. Its IUPAC name is 2-[[4-(5-methylimidazo[5,1-b][1,3,4]oxadiazol-2-yl)phenyl]methyl]-N-[[2-(trifluoromethyl)phenyl]methyl]pyrimidin-4-amine.

Molecular Properties

Compound Name2-[[4-(5-methylimidazo[5,1-b][1,3,4]oxadiazol-2-yl)phenyl]methyl]-N-[[2-(trifluoromethyl)phenyl]methyl]pyrimidin-4-amine
PubChem CID152788937
Molecular FormulaC24H19F3N6O
Molecular Weight464.45 g/mol
Exact Mass464.16
IUPAC Name2-[[4-(5-methylimidazo[5,1-b][1,3,4]oxadiazol-2-yl)phenyl]methyl]-N-[[2-(trifluoromethyl)phenyl]methyl]pyrimidin-4-amine
SMILESCc1ncc2oc(-c3ccc(Cc4nccc(NCc5ccccc5C(F)(F)F)n4)cc3)nn12
InChIInChI=1S/C24H19F3N6O/c1-15-29-14-22-33(15)32-23(34-22)17-8-6-16(7-9-17)12-21-28-11-10-20(31-21)30-13-18-4-2-3-5-19(18)24(25,26)27/h2-11,14H,12-13H2,1H3,(H,28,30,31)
InChIKeySDZUJYJXPBWGKG-UHFFFAOYSA-N
XLogP5.31
TPSA81.14 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500464.45
LogP ≤ 55.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-[[4-(5-methylimidazo[5,1-b][1,3,4]oxadiazol-2-yl)phenyl]methyl]-N-[[2-(trifluoromethyl)phenyl]methyl]pyrimidin-4-amine?
The IUPAC name of 2-[[4-(5-methylimidazo[5,1-b][1,3,4]oxadiazol-2-yl)phenyl]methyl]-N-[[2-(trifluoromethyl)phenyl]methyl]pyrimidin-4-amine (CID 152788937) is 2-[[4-(5-methylimidazo[5,1-b][1,3,4]oxadiazol-2-yl)phenyl]methyl]-N-[[2-(trifluoromethyl)phenyl]methyl]pyrimidin-4-amine.
What is the SMILES notation for 2-[[4-(5-methylimidazo[5,1-b][1,3,4]oxadiazol-2-yl)phenyl]methyl]-N-[[2-(trifluoromethyl)phenyl]methyl]pyrimidin-4-amine?
The canonical SMILES for 2-[[4-(5-methylimidazo[5,1-b][1,3,4]oxadiazol-2-yl)phenyl]methyl]-N-[[2-(trifluoromethyl)phenyl]methyl]pyrimidin-4-amine is Cc1ncc2oc(-c3ccc(Cc4nccc(NCc5ccccc5C(F)(F)F)n4)cc3)nn12.
What is the InChIKey of 2-[[4-(5-methylimidazo[5,1-b][1,3,4]oxadiazol-2-yl)phenyl]methyl]-N-[[2-(trifluoromethyl)phenyl]methyl]pyrimidin-4-amine?
The InChIKey is SDZUJYJXPBWGKG-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H19F3N6O/c1-15-29-14-22-33(15)32-23(34-22)17-8-6-16(7-9-17)12-21-28-11-10-20(31-21)30-13-18-4-2-3-5-19(18)24(25,26)27/h2-11,14H,12-13H2,1H3,(H,28,30,31).
What are the key properties of 2-[[4-(5-methylimidazo[5,1-b][1,3,4]oxadiazol-2-yl)phenyl]methyl]-N-[[2-(trifluoromethyl)phenyl]methyl]pyrimidin-4-amine?
2-[[4-(5-methylimidazo[5,1-b][1,3,4]oxadiazol-2-yl)phenyl]methyl]-N-[[2-(trifluoromethyl)phenyl]methyl]pyrimidin-4-amine has a molecular weight of 464.45 g/mol, XLogP of 5.31, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-(5-methylimidazo[5,1-b][1,3,4]oxadiazol-2-yl)phenyl]methyl]-N-[[2-(trifluoromethyl)phenyl]methyl]pyrimidin-4-amine is sourced from PubChem (CID 152788937), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).