N-(3-imidazol-1-ylpropyl)-2-pyridin-4-yl-6-[3-(trifluoromethyl)phenyl]pyrimidin-4-amine

C22H19F3N6 — CID 4581419

IUPACN-(3-imidazol-1-ylpropyl)-2-pyridin-4-yl-6-[3-(trifluoromethyl)phenyl]pyrimidin-4-amine
SMILESFC(F)(F)c1cccc(-c2cc(NCCCn3ccnc3)nc(-c3ccncc3)n2)c1
InChIInChI=1S/C22H19F3N6/c23-22(24,25)18-4-1-3-17(13-18)19-14-20(28-7-2-11-31-12-10-27-15-31)30-21(29-19)16-5-8-26-9-6-16/h1,3-6,8-10,12-15H,2,7,11H2,(H,28,29,30)
InChIKeyGNEVZOUYDZZPMQ-UHFFFAOYSA-N
MW424.43 g/mol
LogP4.92
Rot. Bonds7

About N-(3-imidazol-1-ylpropyl)-2-pyridin-4-yl-6-[3-(trifluoromethyl)phenyl]pyrimidin-4-amine

N-(3-imidazol-1-ylpropyl)-2-pyridin-4-yl-6-[3-(trifluoromethyl)phenyl]pyrimidin-4-amine (PubChem CID 4581419) has the molecular formula C22H19F3N6 and a molecular weight of 424.43 g/mol. Its IUPAC name is N-(3-imidazol-1-ylpropyl)-2-pyridin-4-yl-6-[3-(trifluoromethyl)phenyl]pyrimidin-4-amine.

Molecular Properties

Compound NameN-(3-imidazol-1-ylpropyl)-2-pyridin-4-yl-6-[3-(trifluoromethyl)phenyl]pyrimidin-4-amine
PubChem CID4581419
Molecular FormulaC22H19F3N6
Molecular Weight424.43 g/mol
Exact Mass424.16
IUPAC NameN-(3-imidazol-1-ylpropyl)-2-pyridin-4-yl-6-[3-(trifluoromethyl)phenyl]pyrimidin-4-amine
SMILESFC(F)(F)c1cccc(-c2cc(NCCCn3ccnc3)nc(-c3ccncc3)n2)c1
InChIInChI=1S/C22H19F3N6/c23-22(24,25)18-4-1-3-17(13-18)19-14-20(28-7-2-11-31-12-10-27-15-31)30-21(29-19)16-5-8-26-9-6-16/h1,3-6,8-10,12-15H,2,7,11H2,(H,28,29,30)
InChIKeyGNEVZOUYDZZPMQ-UHFFFAOYSA-N
XLogP4.92
TPSA68.52 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.43
LogP ≤ 54.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-(3-imidazol-1-ylpropyl)-2-pyridin-4-yl-6-[3-(trifluoromethyl)phenyl]pyrimidin-4-amine?
The IUPAC name of N-(3-imidazol-1-ylpropyl)-2-pyridin-4-yl-6-[3-(trifluoromethyl)phenyl]pyrimidin-4-amine (CID 4581419) is N-(3-imidazol-1-ylpropyl)-2-pyridin-4-yl-6-[3-(trifluoromethyl)phenyl]pyrimidin-4-amine.
What is the SMILES notation for N-(3-imidazol-1-ylpropyl)-2-pyridin-4-yl-6-[3-(trifluoromethyl)phenyl]pyrimidin-4-amine?
The canonical SMILES for N-(3-imidazol-1-ylpropyl)-2-pyridin-4-yl-6-[3-(trifluoromethyl)phenyl]pyrimidin-4-amine is FC(F)(F)c1cccc(-c2cc(NCCCn3ccnc3)nc(-c3ccncc3)n2)c1.
What is the InChIKey of N-(3-imidazol-1-ylpropyl)-2-pyridin-4-yl-6-[3-(trifluoromethyl)phenyl]pyrimidin-4-amine?
The InChIKey is GNEVZOUYDZZPMQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19F3N6/c23-22(24,25)18-4-1-3-17(13-18)19-14-20(28-7-2-11-31-12-10-27-15-31)30-21(29-19)16-5-8-26-9-6-16/h1,3-6,8-10,12-15H,2,7,11H2,(H,28,29,30).
What are the key properties of N-(3-imidazol-1-ylpropyl)-2-pyridin-4-yl-6-[3-(trifluoromethyl)phenyl]pyrimidin-4-amine?
N-(3-imidazol-1-ylpropyl)-2-pyridin-4-yl-6-[3-(trifluoromethyl)phenyl]pyrimidin-4-amine has a molecular weight of 424.43 g/mol, XLogP of 4.92, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-imidazol-1-ylpropyl)-2-pyridin-4-yl-6-[3-(trifluoromethyl)phenyl]pyrimidin-4-amine is sourced from PubChem (CID 4581419), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).