6-[2-(4-aminophenyl)ethenyl]-4-N-[4-[[2-(trifluoromethyl)-4-pyridinyl]oxy]phenyl]pyrimidine-2,4-diamine

C24H19F3N6O — CID 76639385

IUPAC6-[2-(4-aminophenyl)ethenyl]-4-N-[4-[[2-(trifluoromethyl)-4-pyridinyl]oxy]phenyl]pyrimidine-2,4-diamine
SMILESNc1ccc(C=Cc2cc(Nc3ccc(Oc4ccnc(C(F)(F)F)c4)cc3)nc(N)n2)cc1
InChIInChI=1S/C24H19F3N6O/c25-24(26,27)21-14-20(11-12-30-21)34-19-9-7-17(8-10-19)31-22-13-18(32-23(29)33-22)6-3-15-1-4-16(28)5-2-15/h1-14H,28H2,(H3,29,31,32,33)
InChIKeyYERDLIVBMZXEEH-UHFFFAOYSA-N
MW464.45 g/mol
LogP5.76
Rot. Bonds6

About 6-[2-(4-aminophenyl)ethenyl]-4-N-[4-[[2-(trifluoromethyl)-4-pyridinyl]oxy]phenyl]pyrimidine-2,4-diamine

6-[2-(4-aminophenyl)ethenyl]-4-N-[4-[[2-(trifluoromethyl)-4-pyridinyl]oxy]phenyl]pyrimidine-2,4-diamine (PubChem CID 76639385) has the molecular formula C24H19F3N6O and a molecular weight of 464.45 g/mol. Its IUPAC name is 6-[2-(4-aminophenyl)ethenyl]-4-N-[4-[[2-(trifluoromethyl)-4-pyridinyl]oxy]phenyl]pyrimidine-2,4-diamine.

Molecular Properties

Compound Name6-[2-(4-aminophenyl)ethenyl]-4-N-[4-[[2-(trifluoromethyl)-4-pyridinyl]oxy]phenyl]pyrimidine-2,4-diamine
PubChem CID76639385
Molecular FormulaC24H19F3N6O
Molecular Weight464.45 g/mol
Exact Mass464.16
IUPAC Name6-[2-(4-aminophenyl)ethenyl]-4-N-[4-[[2-(trifluoromethyl)-4-pyridinyl]oxy]phenyl]pyrimidine-2,4-diamine
SMILESNc1ccc(C=Cc2cc(Nc3ccc(Oc4ccnc(C(F)(F)F)c4)cc3)nc(N)n2)cc1
InChIInChI=1S/C24H19F3N6O/c25-24(26,27)21-14-20(11-12-30-21)34-19-9-7-17(8-10-19)31-22-13-18(32-23(29)33-22)6-3-15-1-4-16(28)5-2-15/h1-14H,28H2,(H3,29,31,32,33)
InChIKeyYERDLIVBMZXEEH-UHFFFAOYSA-N
XLogP5.76
TPSA111.97 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500464.45
LogP ≤ 55.76
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 6-[2-(4-aminophenyl)ethenyl]-4-N-[4-[[2-(trifluoromethyl)-4-pyridinyl]oxy]phenyl]pyrimidine-2,4-diamine?
The IUPAC name of 6-[2-(4-aminophenyl)ethenyl]-4-N-[4-[[2-(trifluoromethyl)-4-pyridinyl]oxy]phenyl]pyrimidine-2,4-diamine (CID 76639385) is 6-[2-(4-aminophenyl)ethenyl]-4-N-[4-[[2-(trifluoromethyl)-4-pyridinyl]oxy]phenyl]pyrimidine-2,4-diamine.
What is the SMILES notation for 6-[2-(4-aminophenyl)ethenyl]-4-N-[4-[[2-(trifluoromethyl)-4-pyridinyl]oxy]phenyl]pyrimidine-2,4-diamine?
The canonical SMILES for 6-[2-(4-aminophenyl)ethenyl]-4-N-[4-[[2-(trifluoromethyl)-4-pyridinyl]oxy]phenyl]pyrimidine-2,4-diamine is Nc1ccc(C=Cc2cc(Nc3ccc(Oc4ccnc(C(F)(F)F)c4)cc3)nc(N)n2)cc1.
What is the InChIKey of 6-[2-(4-aminophenyl)ethenyl]-4-N-[4-[[2-(trifluoromethyl)-4-pyridinyl]oxy]phenyl]pyrimidine-2,4-diamine?
The InChIKey is YERDLIVBMZXEEH-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H19F3N6O/c25-24(26,27)21-14-20(11-12-30-21)34-19-9-7-17(8-10-19)31-22-13-18(32-23(29)33-22)6-3-15-1-4-16(28)5-2-15/h1-14H,28H2,(H3,29,31,32,33).
What are the key properties of 6-[2-(4-aminophenyl)ethenyl]-4-N-[4-[[2-(trifluoromethyl)-4-pyridinyl]oxy]phenyl]pyrimidine-2,4-diamine?
6-[2-(4-aminophenyl)ethenyl]-4-N-[4-[[2-(trifluoromethyl)-4-pyridinyl]oxy]phenyl]pyrimidine-2,4-diamine has a molecular weight of 464.45 g/mol, XLogP of 5.76, 6 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[2-(4-aminophenyl)ethenyl]-4-N-[4-[[2-(trifluoromethyl)-4-pyridinyl]oxy]phenyl]pyrimidine-2,4-diamine is sourced from PubChem (CID 76639385), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).