2-(6-quinolin-7-yloxypyrimidin-4-yl)-5-(trifluoromethyl)aniline

C20H13F3N4O — CID 10474988

IUPAC2-(6-quinolin-7-yloxypyrimidin-4-yl)-5-(trifluoromethyl)aniline
SMILESNc1cc(C(F)(F)F)ccc1-c1cc(Oc2ccc3cccnc3c2)ncn1
InChIInChI=1S/C20H13F3N4O/c21-20(22,23)13-4-6-15(16(24)8-13)18-10-19(27-11-26-18)28-14-5-3-12-2-1-7-25-17(12)9-14/h1-11H,24H2
InChIKeyLCOBGYXFVJZPOA-UHFFFAOYSA-N
MW382.35 g/mol
LogP5.09
Rot. Bonds3

About 2-(6-quinolin-7-yloxypyrimidin-4-yl)-5-(trifluoromethyl)aniline

2-(6-quinolin-7-yloxypyrimidin-4-yl)-5-(trifluoromethyl)aniline (PubChem CID 10474988) has the molecular formula C20H13F3N4O and a molecular weight of 382.35 g/mol. Its IUPAC name is 2-(6-quinolin-7-yloxypyrimidin-4-yl)-5-(trifluoromethyl)aniline.

Molecular Properties

Compound Name2-(6-quinolin-7-yloxypyrimidin-4-yl)-5-(trifluoromethyl)aniline
PubChem CID10474988
Molecular FormulaC20H13F3N4O
Molecular Weight382.35 g/mol
Exact Mass382.10
IUPAC Name2-(6-quinolin-7-yloxypyrimidin-4-yl)-5-(trifluoromethyl)aniline
SMILESNc1cc(C(F)(F)F)ccc1-c1cc(Oc2ccc3cccnc3c2)ncn1
InChIInChI=1S/C20H13F3N4O/c21-20(22,23)13-4-6-15(16(24)8-13)18-10-19(27-11-26-18)28-14-5-3-12-2-1-7-25-17(12)9-14/h1-11H,24H2
InChIKeyLCOBGYXFVJZPOA-UHFFFAOYSA-N
XLogP5.09
TPSA73.92 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500382.35
LogP ≤ 55.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-(6-quinolin-7-yloxypyrimidin-4-yl)-5-(trifluoromethyl)aniline?
The IUPAC name of 2-(6-quinolin-7-yloxypyrimidin-4-yl)-5-(trifluoromethyl)aniline (CID 10474988) is 2-(6-quinolin-7-yloxypyrimidin-4-yl)-5-(trifluoromethyl)aniline.
What is the SMILES notation for 2-(6-quinolin-7-yloxypyrimidin-4-yl)-5-(trifluoromethyl)aniline?
The canonical SMILES for 2-(6-quinolin-7-yloxypyrimidin-4-yl)-5-(trifluoromethyl)aniline is Nc1cc(C(F)(F)F)ccc1-c1cc(Oc2ccc3cccnc3c2)ncn1.
What is the InChIKey of 2-(6-quinolin-7-yloxypyrimidin-4-yl)-5-(trifluoromethyl)aniline?
The InChIKey is LCOBGYXFVJZPOA-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H13F3N4O/c21-20(22,23)13-4-6-15(16(24)8-13)18-10-19(27-11-26-18)28-14-5-3-12-2-1-7-25-17(12)9-14/h1-11H,24H2.
What are the key properties of 2-(6-quinolin-7-yloxypyrimidin-4-yl)-5-(trifluoromethyl)aniline?
2-(6-quinolin-7-yloxypyrimidin-4-yl)-5-(trifluoromethyl)aniline has a molecular weight of 382.35 g/mol, XLogP of 5.09, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(6-quinolin-7-yloxypyrimidin-4-yl)-5-(trifluoromethyl)aniline is sourced from PubChem (CID 10474988), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).