6-[[4-phenoxy-5-(trifluoromethyl)pyrimidin-2-yl]amino]-3,4-dihydro-1H-quinolin-2-one

C20H15F3N4O2 — CID 118906158

IUPAC6-[[4-phenoxy-5-(trifluoromethyl)pyrimidin-2-yl]amino]-3,4-dihydro-1H-quinolin-2-one
SMILESO=C1CCc2cc(Nc3ncc(C(F)(F)F)c(Oc4ccccc4)n3)ccc2N1
InChIInChI=1S/C20H15F3N4O2/c21-20(22,23)15-11-24-19(27-18(15)29-14-4-2-1-3-5-14)25-13-7-8-16-12(10-13)6-9-17(28)26-16/h1-5,7-8,10-11H,6,9H2,(H,26,28)(H,24,25,27)
InChIKeyJFDSPMIDLIEKCC-UHFFFAOYSA-N
MW400.36 g/mol
LogP4.92
Rot. Bonds4

About 6-[[4-phenoxy-5-(trifluoromethyl)pyrimidin-2-yl]amino]-3,4-dihydro-1H-quinolin-2-one

6-[[4-phenoxy-5-(trifluoromethyl)pyrimidin-2-yl]amino]-3,4-dihydro-1H-quinolin-2-one (PubChem CID 118906158) has the molecular formula C20H15F3N4O2 and a molecular weight of 400.36 g/mol. Its IUPAC name is 6-[[4-phenoxy-5-(trifluoromethyl)pyrimidin-2-yl]amino]-3,4-dihydro-1H-quinolin-2-one.

Molecular Properties

Compound Name6-[[4-phenoxy-5-(trifluoromethyl)pyrimidin-2-yl]amino]-3,4-dihydro-1H-quinolin-2-one
PubChem CID118906158
Molecular FormulaC20H15F3N4O2
Molecular Weight400.36 g/mol
Exact Mass400.11
IUPAC Name6-[[4-phenoxy-5-(trifluoromethyl)pyrimidin-2-yl]amino]-3,4-dihydro-1H-quinolin-2-one
SMILESO=C1CCc2cc(Nc3ncc(C(F)(F)F)c(Oc4ccccc4)n3)ccc2N1
InChIInChI=1S/C20H15F3N4O2/c21-20(22,23)15-11-24-19(27-18(15)29-14-4-2-1-3-5-14)25-13-7-8-16-12(10-13)6-9-17(28)26-16/h1-5,7-8,10-11H,6,9H2,(H,26,28)(H,24,25,27)
InChIKeyJFDSPMIDLIEKCC-UHFFFAOYSA-N
XLogP4.92
TPSA76.14 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.36
LogP ≤ 54.92
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 6-[[4-phenoxy-5-(trifluoromethyl)pyrimidin-2-yl]amino]-3,4-dihydro-1H-quinolin-2-one?
The IUPAC name of 6-[[4-phenoxy-5-(trifluoromethyl)pyrimidin-2-yl]amino]-3,4-dihydro-1H-quinolin-2-one (CID 118906158) is 6-[[4-phenoxy-5-(trifluoromethyl)pyrimidin-2-yl]amino]-3,4-dihydro-1H-quinolin-2-one.
What is the SMILES notation for 6-[[4-phenoxy-5-(trifluoromethyl)pyrimidin-2-yl]amino]-3,4-dihydro-1H-quinolin-2-one?
The canonical SMILES for 6-[[4-phenoxy-5-(trifluoromethyl)pyrimidin-2-yl]amino]-3,4-dihydro-1H-quinolin-2-one is O=C1CCc2cc(Nc3ncc(C(F)(F)F)c(Oc4ccccc4)n3)ccc2N1.
What is the InChIKey of 6-[[4-phenoxy-5-(trifluoromethyl)pyrimidin-2-yl]amino]-3,4-dihydro-1H-quinolin-2-one?
The InChIKey is JFDSPMIDLIEKCC-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H15F3N4O2/c21-20(22,23)15-11-24-19(27-18(15)29-14-4-2-1-3-5-14)25-13-7-8-16-12(10-13)6-9-17(28)26-16/h1-5,7-8,10-11H,6,9H2,(H,26,28)(H,24,25,27).
What are the key properties of 6-[[4-phenoxy-5-(trifluoromethyl)pyrimidin-2-yl]amino]-3,4-dihydro-1H-quinolin-2-one?
6-[[4-phenoxy-5-(trifluoromethyl)pyrimidin-2-yl]amino]-3,4-dihydro-1H-quinolin-2-one has a molecular weight of 400.36 g/mol, XLogP of 4.92, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[[4-phenoxy-5-(trifluoromethyl)pyrimidin-2-yl]amino]-3,4-dihydro-1H-quinolin-2-one is sourced from PubChem (CID 118906158), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).