N-[4-[(3-pyrimidin-4-yl-2-pyridinyl)oxy]phenyl]-6-(trifluoromethyl)pyridin-2-amine

C21H14F3N5O — CID 46834935

IUPACN-[4-[(3-pyrimidin-4-yl-2-pyridinyl)oxy]phenyl]-6-(trifluoromethyl)pyridin-2-amine
SMILESFC(F)(F)c1cccc(Nc2ccc(Oc3ncccc3-c3ccncn3)cc2)n1
InChIInChI=1S/C21H14F3N5O/c22-21(23,24)18-4-1-5-19(29-18)28-14-6-8-15(9-7-14)30-20-16(3-2-11-26-20)17-10-12-25-13-27-17/h1-13H,(H,28,29)
InChIKeyQRCOJBWGNFFJTP-UHFFFAOYSA-N
MW409.37 g/mol
LogP5.49
Rot. Bonds5

About N-[4-[(3-pyrimidin-4-yl-2-pyridinyl)oxy]phenyl]-6-(trifluoromethyl)pyridin-2-amine

N-[4-[(3-pyrimidin-4-yl-2-pyridinyl)oxy]phenyl]-6-(trifluoromethyl)pyridin-2-amine (PubChem CID 46834935) has the molecular formula C21H14F3N5O and a molecular weight of 409.37 g/mol. Its IUPAC name is N-[4-[(3-pyrimidin-4-yl-2-pyridinyl)oxy]phenyl]-6-(trifluoromethyl)pyridin-2-amine.

Molecular Properties

Compound NameN-[4-[(3-pyrimidin-4-yl-2-pyridinyl)oxy]phenyl]-6-(trifluoromethyl)pyridin-2-amine
PubChem CID46834935
Molecular FormulaC21H14F3N5O
Molecular Weight409.37 g/mol
Exact Mass409.12
IUPAC NameN-[4-[(3-pyrimidin-4-yl-2-pyridinyl)oxy]phenyl]-6-(trifluoromethyl)pyridin-2-amine
SMILESFC(F)(F)c1cccc(Nc2ccc(Oc3ncccc3-c3ccncn3)cc2)n1
InChIInChI=1S/C21H14F3N5O/c22-21(23,24)18-4-1-5-19(29-18)28-14-6-8-15(9-7-14)30-20-16(3-2-11-26-20)17-10-12-25-13-27-17/h1-13H,(H,28,29)
InChIKeyQRCOJBWGNFFJTP-UHFFFAOYSA-N
XLogP5.49
TPSA72.82 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500409.37
LogP ≤ 55.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[4-[(3-pyrimidin-4-yl-2-pyridinyl)oxy]phenyl]-6-(trifluoromethyl)pyridin-2-amine?
The IUPAC name of N-[4-[(3-pyrimidin-4-yl-2-pyridinyl)oxy]phenyl]-6-(trifluoromethyl)pyridin-2-amine (CID 46834935) is N-[4-[(3-pyrimidin-4-yl-2-pyridinyl)oxy]phenyl]-6-(trifluoromethyl)pyridin-2-amine.
What is the SMILES notation for N-[4-[(3-pyrimidin-4-yl-2-pyridinyl)oxy]phenyl]-6-(trifluoromethyl)pyridin-2-amine?
The canonical SMILES for N-[4-[(3-pyrimidin-4-yl-2-pyridinyl)oxy]phenyl]-6-(trifluoromethyl)pyridin-2-amine is FC(F)(F)c1cccc(Nc2ccc(Oc3ncccc3-c3ccncn3)cc2)n1.
What is the InChIKey of N-[4-[(3-pyrimidin-4-yl-2-pyridinyl)oxy]phenyl]-6-(trifluoromethyl)pyridin-2-amine?
The InChIKey is QRCOJBWGNFFJTP-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H14F3N5O/c22-21(23,24)18-4-1-5-19(29-18)28-14-6-8-15(9-7-14)30-20-16(3-2-11-26-20)17-10-12-25-13-27-17/h1-13H,(H,28,29).
What are the key properties of N-[4-[(3-pyrimidin-4-yl-2-pyridinyl)oxy]phenyl]-6-(trifluoromethyl)pyridin-2-amine?
N-[4-[(3-pyrimidin-4-yl-2-pyridinyl)oxy]phenyl]-6-(trifluoromethyl)pyridin-2-amine has a molecular weight of 409.37 g/mol, XLogP of 5.49, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[(3-pyrimidin-4-yl-2-pyridinyl)oxy]phenyl]-6-(trifluoromethyl)pyridin-2-amine is sourced from PubChem (CID 46834935), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).