1-[4-methyl-3-[[3-[6-(methylamino)pyrimidin-4-yl]-2-pyridinyl]oxy]phenyl]-2-[3-(trifluoromethyl)phenyl]ethanone

C26H21F3N4O2 — CID 58396291

IUPAC1-[4-methyl-3-[[3-[6-(methylamino)pyrimidin-4-yl]-2-pyridinyl]oxy]phenyl]-2-[3-(trifluoromethyl)phenyl]ethanone
SMILESCNc1cc(-c2cccnc2Oc2cc(C(=O)Cc3cccc(C(F)(F)F)c3)ccc2C)ncn1
InChIInChI=1S/C26H21F3N4O2/c1-16-8-9-18(22(34)12-17-5-3-6-19(11-17)26(27,28)29)13-23(16)35-25-20(7-4-10-31-25)21-14-24(30-2)33-15-32-21/h3-11,13-15H,12H2,1-2H3,(H,30,32,33)
InChIKeyAWDFZSLEDSGGQL-UHFFFAOYSA-N
MW478.47 g/mol
LogP6.13
Rot. Bonds7

About 1-[4-methyl-3-[[3-[6-(methylamino)pyrimidin-4-yl]-2-pyridinyl]oxy]phenyl]-2-[3-(trifluoromethyl)phenyl]ethanone

1-[4-methyl-3-[[3-[6-(methylamino)pyrimidin-4-yl]-2-pyridinyl]oxy]phenyl]-2-[3-(trifluoromethyl)phenyl]ethanone (PubChem CID 58396291) has the molecular formula C26H21F3N4O2 and a molecular weight of 478.47 g/mol. Its IUPAC name is 1-[4-methyl-3-[[3-[6-(methylamino)pyrimidin-4-yl]-2-pyridinyl]oxy]phenyl]-2-[3-(trifluoromethyl)phenyl]ethanone.

Molecular Properties

Compound Name1-[4-methyl-3-[[3-[6-(methylamino)pyrimidin-4-yl]-2-pyridinyl]oxy]phenyl]-2-[3-(trifluoromethyl)phenyl]ethanone
PubChem CID58396291
Molecular FormulaC26H21F3N4O2
Molecular Weight478.47 g/mol
Exact Mass478.16
IUPAC Name1-[4-methyl-3-[[3-[6-(methylamino)pyrimidin-4-yl]-2-pyridinyl]oxy]phenyl]-2-[3-(trifluoromethyl)phenyl]ethanone
SMILESCNc1cc(-c2cccnc2Oc2cc(C(=O)Cc3cccc(C(F)(F)F)c3)ccc2C)ncn1
InChIInChI=1S/C26H21F3N4O2/c1-16-8-9-18(22(34)12-17-5-3-6-19(11-17)26(27,28)29)13-23(16)35-25-20(7-4-10-31-25)21-14-24(30-2)33-15-32-21/h3-11,13-15H,12H2,1-2H3,(H,30,32,33)
InChIKeyAWDFZSLEDSGGQL-UHFFFAOYSA-N
XLogP6.13
TPSA77.00 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500478.47
LogP ≤ 56.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-[4-methyl-3-[[3-[6-(methylamino)pyrimidin-4-yl]-2-pyridinyl]oxy]phenyl]-2-[3-(trifluoromethyl)phenyl]ethanone?
The IUPAC name of 1-[4-methyl-3-[[3-[6-(methylamino)pyrimidin-4-yl]-2-pyridinyl]oxy]phenyl]-2-[3-(trifluoromethyl)phenyl]ethanone (CID 58396291) is 1-[4-methyl-3-[[3-[6-(methylamino)pyrimidin-4-yl]-2-pyridinyl]oxy]phenyl]-2-[3-(trifluoromethyl)phenyl]ethanone.
What is the SMILES notation for 1-[4-methyl-3-[[3-[6-(methylamino)pyrimidin-4-yl]-2-pyridinyl]oxy]phenyl]-2-[3-(trifluoromethyl)phenyl]ethanone?
The canonical SMILES for 1-[4-methyl-3-[[3-[6-(methylamino)pyrimidin-4-yl]-2-pyridinyl]oxy]phenyl]-2-[3-(trifluoromethyl)phenyl]ethanone is CNc1cc(-c2cccnc2Oc2cc(C(=O)Cc3cccc(C(F)(F)F)c3)ccc2C)ncn1.
What is the InChIKey of 1-[4-methyl-3-[[3-[6-(methylamino)pyrimidin-4-yl]-2-pyridinyl]oxy]phenyl]-2-[3-(trifluoromethyl)phenyl]ethanone?
The InChIKey is AWDFZSLEDSGGQL-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H21F3N4O2/c1-16-8-9-18(22(34)12-17-5-3-6-19(11-17)26(27,28)29)13-23(16)35-25-20(7-4-10-31-25)21-14-24(30-2)33-15-32-21/h3-11,13-15H,12H2,1-2H3,(H,30,32,33).
What are the key properties of 1-[4-methyl-3-[[3-[6-(methylamino)pyrimidin-4-yl]-2-pyridinyl]oxy]phenyl]-2-[3-(trifluoromethyl)phenyl]ethanone?
1-[4-methyl-3-[[3-[6-(methylamino)pyrimidin-4-yl]-2-pyridinyl]oxy]phenyl]-2-[3-(trifluoromethyl)phenyl]ethanone has a molecular weight of 478.47 g/mol, XLogP of 6.13, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-methyl-3-[[3-[6-(methylamino)pyrimidin-4-yl]-2-pyridinyl]oxy]phenyl]-2-[3-(trifluoromethyl)phenyl]ethanone is sourced from PubChem (CID 58396291), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).