N-methyl-8-[6-[4-(trifluoromethyl)phenyl]pyrimidin-4-yl]oxyquinolin-2-amine

C21H15F3N4O — CID 16748211

IUPACN-methyl-8-[6-[4-(trifluoromethyl)phenyl]pyrimidin-4-yl]oxyquinolin-2-amine
SMILESCNc1ccc2cccc(Oc3cc(-c4ccc(C(F)(F)F)cc4)ncn3)c2n1
InChIInChI=1S/C21H15F3N4O/c1-25-18-10-7-14-3-2-4-17(20(14)28-18)29-19-11-16(26-12-27-19)13-5-8-15(9-6-13)21(22,23)24/h2-12H,1H3,(H,25,28)
InChIKeyTVPIXDBQIOAONG-UHFFFAOYSA-N
MW396.37 g/mol
LogP5.54
Rot. Bonds4

About N-methyl-8-[6-[4-(trifluoromethyl)phenyl]pyrimidin-4-yl]oxyquinolin-2-amine

N-methyl-8-[6-[4-(trifluoromethyl)phenyl]pyrimidin-4-yl]oxyquinolin-2-amine (PubChem CID 16748211) has the molecular formula C21H15F3N4O and a molecular weight of 396.37 g/mol. Its IUPAC name is N-methyl-8-[6-[4-(trifluoromethyl)phenyl]pyrimidin-4-yl]oxyquinolin-2-amine.

Molecular Properties

Compound NameN-methyl-8-[6-[4-(trifluoromethyl)phenyl]pyrimidin-4-yl]oxyquinolin-2-amine
PubChem CID16748211
Molecular FormulaC21H15F3N4O
Molecular Weight396.37 g/mol
Exact Mass396.12
IUPAC NameN-methyl-8-[6-[4-(trifluoromethyl)phenyl]pyrimidin-4-yl]oxyquinolin-2-amine
SMILESCNc1ccc2cccc(Oc3cc(-c4ccc(C(F)(F)F)cc4)ncn3)c2n1
InChIInChI=1S/C21H15F3N4O/c1-25-18-10-7-14-3-2-4-17(20(14)28-18)29-19-11-16(26-12-27-19)13-5-8-15(9-6-13)21(22,23)24/h2-12H,1H3,(H,25,28)
InChIKeyTVPIXDBQIOAONG-UHFFFAOYSA-N
XLogP5.54
TPSA59.93 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500396.37
LogP ≤ 55.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-methyl-8-[6-[4-(trifluoromethyl)phenyl]pyrimidin-4-yl]oxyquinolin-2-amine?
The IUPAC name of N-methyl-8-[6-[4-(trifluoromethyl)phenyl]pyrimidin-4-yl]oxyquinolin-2-amine (CID 16748211) is N-methyl-8-[6-[4-(trifluoromethyl)phenyl]pyrimidin-4-yl]oxyquinolin-2-amine.
What is the SMILES notation for N-methyl-8-[6-[4-(trifluoromethyl)phenyl]pyrimidin-4-yl]oxyquinolin-2-amine?
The canonical SMILES for N-methyl-8-[6-[4-(trifluoromethyl)phenyl]pyrimidin-4-yl]oxyquinolin-2-amine is CNc1ccc2cccc(Oc3cc(-c4ccc(C(F)(F)F)cc4)ncn3)c2n1.
What is the InChIKey of N-methyl-8-[6-[4-(trifluoromethyl)phenyl]pyrimidin-4-yl]oxyquinolin-2-amine?
The InChIKey is TVPIXDBQIOAONG-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H15F3N4O/c1-25-18-10-7-14-3-2-4-17(20(14)28-18)29-19-11-16(26-12-27-19)13-5-8-15(9-6-13)21(22,23)24/h2-12H,1H3,(H,25,28).
What are the key properties of N-methyl-8-[6-[4-(trifluoromethyl)phenyl]pyrimidin-4-yl]oxyquinolin-2-amine?
N-methyl-8-[6-[4-(trifluoromethyl)phenyl]pyrimidin-4-yl]oxyquinolin-2-amine has a molecular weight of 396.37 g/mol, XLogP of 5.54, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-methyl-8-[6-[4-(trifluoromethyl)phenyl]pyrimidin-4-yl]oxyquinolin-2-amine is sourced from PubChem (CID 16748211), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).