N-[3-(3-nitrophenyl)phenyl]-2-pyridin-3-yl-6-(trifluoromethyl)pyrimidin-4-amine

C22H14F3N5O2 — CID 22732389

IUPACN-[3-(3-nitrophenyl)phenyl]-2-pyridin-3-yl-6-(trifluoromethyl)pyrimidin-4-amine
SMILESO=[N+]([O-])c1cccc(-c2cccc(Nc3cc(C(F)(F)F)nc(-c4cccnc4)n3)c2)c1
InChIInChI=1S/C22H14F3N5O2/c23-22(24,25)19-12-20(29-21(28-19)16-6-3-9-26-13-16)27-17-7-1-4-14(10-17)15-5-2-8-18(11-15)30(31)32/h1-13H,(H,27,28,29)
InChIKeyYUTQHQKOTNAELI-UHFFFAOYSA-N
MW437.38 g/mol
LogP5.88
Rot. Bonds5

About N-[3-(3-nitrophenyl)phenyl]-2-pyridin-3-yl-6-(trifluoromethyl)pyrimidin-4-amine

N-[3-(3-nitrophenyl)phenyl]-2-pyridin-3-yl-6-(trifluoromethyl)pyrimidin-4-amine (PubChem CID 22732389) has the molecular formula C22H14F3N5O2 and a molecular weight of 437.38 g/mol. Its IUPAC name is N-[3-(3-nitrophenyl)phenyl]-2-pyridin-3-yl-6-(trifluoromethyl)pyrimidin-4-amine.

Molecular Properties

Compound NameN-[3-(3-nitrophenyl)phenyl]-2-pyridin-3-yl-6-(trifluoromethyl)pyrimidin-4-amine
PubChem CID22732389
Molecular FormulaC22H14F3N5O2
Molecular Weight437.38 g/mol
Exact Mass437.11
IUPAC NameN-[3-(3-nitrophenyl)phenyl]-2-pyridin-3-yl-6-(trifluoromethyl)pyrimidin-4-amine
SMILESO=[N+]([O-])c1cccc(-c2cccc(Nc3cc(C(F)(F)F)nc(-c4cccnc4)n3)c2)c1
InChIInChI=1S/C22H14F3N5O2/c23-22(24,25)19-12-20(29-21(28-19)16-6-3-9-26-13-16)27-17-7-1-4-14(10-17)15-5-2-8-18(11-15)30(31)32/h1-13H,(H,27,28,29)
InChIKeyYUTQHQKOTNAELI-UHFFFAOYSA-N
XLogP5.88
TPSA93.84 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500437.38
LogP ≤ 55.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[3-(3-nitrophenyl)phenyl]-2-pyridin-3-yl-6-(trifluoromethyl)pyrimidin-4-amine?
The IUPAC name of N-[3-(3-nitrophenyl)phenyl]-2-pyridin-3-yl-6-(trifluoromethyl)pyrimidin-4-amine (CID 22732389) is N-[3-(3-nitrophenyl)phenyl]-2-pyridin-3-yl-6-(trifluoromethyl)pyrimidin-4-amine.
What is the SMILES notation for N-[3-(3-nitrophenyl)phenyl]-2-pyridin-3-yl-6-(trifluoromethyl)pyrimidin-4-amine?
The canonical SMILES for N-[3-(3-nitrophenyl)phenyl]-2-pyridin-3-yl-6-(trifluoromethyl)pyrimidin-4-amine is O=[N+]([O-])c1cccc(-c2cccc(Nc3cc(C(F)(F)F)nc(-c4cccnc4)n3)c2)c1.
What is the InChIKey of N-[3-(3-nitrophenyl)phenyl]-2-pyridin-3-yl-6-(trifluoromethyl)pyrimidin-4-amine?
The InChIKey is YUTQHQKOTNAELI-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H14F3N5O2/c23-22(24,25)19-12-20(29-21(28-19)16-6-3-9-26-13-16)27-17-7-1-4-14(10-17)15-5-2-8-18(11-15)30(31)32/h1-13H,(H,27,28,29).
What are the key properties of N-[3-(3-nitrophenyl)phenyl]-2-pyridin-3-yl-6-(trifluoromethyl)pyrimidin-4-amine?
N-[3-(3-nitrophenyl)phenyl]-2-pyridin-3-yl-6-(trifluoromethyl)pyrimidin-4-amine has a molecular weight of 437.38 g/mol, XLogP of 5.88, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(3-nitrophenyl)phenyl]-2-pyridin-3-yl-6-(trifluoromethyl)pyrimidin-4-amine is sourced from PubChem (CID 22732389), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).