4-N-quinolin-3-yl-2-N-[3-(trifluoromethoxy)phenyl]pyrimidine-2,4-diamine

C20H14F3N5O — CID 20826947

IUPAC4-N-quinolin-3-yl-2-N-[3-(trifluoromethoxy)phenyl]pyrimidine-2,4-diamine
SMILESFC(F)(F)Oc1cccc(Nc2nccc(Nc3cnc4ccccc4c3)n2)c1
InChIInChI=1S/C20H14F3N5O/c21-20(22,23)29-16-6-3-5-14(11-16)27-19-24-9-8-18(28-19)26-15-10-13-4-1-2-7-17(13)25-12-15/h1-12H,(H2,24,26,27,28)
InChIKeySTHVTKZXFWHACQ-UHFFFAOYSA-N
MW397.36 g/mol
LogP5.41
Rot. Bonds5

About 4-N-quinolin-3-yl-2-N-[3-(trifluoromethoxy)phenyl]pyrimidine-2,4-diamine

4-N-quinolin-3-yl-2-N-[3-(trifluoromethoxy)phenyl]pyrimidine-2,4-diamine (PubChem CID 20826947) has the molecular formula C20H14F3N5O and a molecular weight of 397.36 g/mol. Its IUPAC name is 4-N-quinolin-3-yl-2-N-[3-(trifluoromethoxy)phenyl]pyrimidine-2,4-diamine.

Molecular Properties

Compound Name4-N-quinolin-3-yl-2-N-[3-(trifluoromethoxy)phenyl]pyrimidine-2,4-diamine
PubChem CID20826947
Molecular FormulaC20H14F3N5O
Molecular Weight397.36 g/mol
Exact Mass397.12
IUPAC Name4-N-quinolin-3-yl-2-N-[3-(trifluoromethoxy)phenyl]pyrimidine-2,4-diamine
SMILESFC(F)(F)Oc1cccc(Nc2nccc(Nc3cnc4ccccc4c3)n2)c1
InChIInChI=1S/C20H14F3N5O/c21-20(22,23)29-16-6-3-5-14(11-16)27-19-24-9-8-18(28-19)26-15-10-13-4-1-2-7-17(13)25-12-15/h1-12H,(H2,24,26,27,28)
InChIKeySTHVTKZXFWHACQ-UHFFFAOYSA-N
XLogP5.41
TPSA71.96 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500397.36
LogP ≤ 55.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-N-quinolin-3-yl-2-N-[3-(trifluoromethoxy)phenyl]pyrimidine-2,4-diamine?
The IUPAC name of 4-N-quinolin-3-yl-2-N-[3-(trifluoromethoxy)phenyl]pyrimidine-2,4-diamine (CID 20826947) is 4-N-quinolin-3-yl-2-N-[3-(trifluoromethoxy)phenyl]pyrimidine-2,4-diamine.
What is the SMILES notation for 4-N-quinolin-3-yl-2-N-[3-(trifluoromethoxy)phenyl]pyrimidine-2,4-diamine?
The canonical SMILES for 4-N-quinolin-3-yl-2-N-[3-(trifluoromethoxy)phenyl]pyrimidine-2,4-diamine is FC(F)(F)Oc1cccc(Nc2nccc(Nc3cnc4ccccc4c3)n2)c1.
What is the InChIKey of 4-N-quinolin-3-yl-2-N-[3-(trifluoromethoxy)phenyl]pyrimidine-2,4-diamine?
The InChIKey is STHVTKZXFWHACQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H14F3N5O/c21-20(22,23)29-16-6-3-5-14(11-16)27-19-24-9-8-18(28-19)26-15-10-13-4-1-2-7-17(13)25-12-15/h1-12H,(H2,24,26,27,28).
What are the key properties of 4-N-quinolin-3-yl-2-N-[3-(trifluoromethoxy)phenyl]pyrimidine-2,4-diamine?
4-N-quinolin-3-yl-2-N-[3-(trifluoromethoxy)phenyl]pyrimidine-2,4-diamine has a molecular weight of 397.36 g/mol, XLogP of 5.41, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-N-quinolin-3-yl-2-N-[3-(trifluoromethoxy)phenyl]pyrimidine-2,4-diamine is sourced from PubChem (CID 20826947), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).