1-[2-(1-phenylethylamino)pyrimidin-4-yl]-4-(trifluoromethyl)benzimidazol-5-amine

C20H17F3N6 — CID 18375679

IUPAC1-[2-(1-phenylethylamino)pyrimidin-4-yl]-4-(trifluoromethyl)benzimidazol-5-amine
SMILESCC(Nc1nccc(-n2cnc3c(C(F)(F)F)c(N)ccc32)n1)c1ccccc1
InChIInChI=1S/C20H17F3N6/c1-12(13-5-3-2-4-6-13)27-19-25-10-9-16(28-19)29-11-26-18-15(29)8-7-14(24)17(18)20(21,22)23/h2-12H,24H2,1H3,(H,25,27,28)
InChIKeyWDPSLCMODGCALD-UHFFFAOYSA-N
MW398.39 g/mol
LogP4.59
Rot. Bonds4

About 1-[2-(1-phenylethylamino)pyrimidin-4-yl]-4-(trifluoromethyl)benzimidazol-5-amine

1-[2-(1-phenylethylamino)pyrimidin-4-yl]-4-(trifluoromethyl)benzimidazol-5-amine (PubChem CID 18375679) has the molecular formula C20H17F3N6 and a molecular weight of 398.39 g/mol. Its IUPAC name is 1-[2-(1-phenylethylamino)pyrimidin-4-yl]-4-(trifluoromethyl)benzimidazol-5-amine.

Molecular Properties

Compound Name1-[2-(1-phenylethylamino)pyrimidin-4-yl]-4-(trifluoromethyl)benzimidazol-5-amine
PubChem CID18375679
Molecular FormulaC20H17F3N6
Molecular Weight398.39 g/mol
Exact Mass398.15
IUPAC Name1-[2-(1-phenylethylamino)pyrimidin-4-yl]-4-(trifluoromethyl)benzimidazol-5-amine
SMILESCC(Nc1nccc(-n2cnc3c(C(F)(F)F)c(N)ccc32)n1)c1ccccc1
InChIInChI=1S/C20H17F3N6/c1-12(13-5-3-2-4-6-13)27-19-25-10-9-16(28-19)29-11-26-18-15(29)8-7-14(24)17(18)20(21,22)23/h2-12H,24H2,1H3,(H,25,27,28)
InChIKeyWDPSLCMODGCALD-UHFFFAOYSA-N
XLogP4.59
TPSA81.65 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.39
LogP ≤ 54.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[2-(1-phenylethylamino)pyrimidin-4-yl]-4-(trifluoromethyl)benzimidazol-5-amine?
The IUPAC name of 1-[2-(1-phenylethylamino)pyrimidin-4-yl]-4-(trifluoromethyl)benzimidazol-5-amine (CID 18375679) is 1-[2-(1-phenylethylamino)pyrimidin-4-yl]-4-(trifluoromethyl)benzimidazol-5-amine.
What is the SMILES notation for 1-[2-(1-phenylethylamino)pyrimidin-4-yl]-4-(trifluoromethyl)benzimidazol-5-amine?
The canonical SMILES for 1-[2-(1-phenylethylamino)pyrimidin-4-yl]-4-(trifluoromethyl)benzimidazol-5-amine is CC(Nc1nccc(-n2cnc3c(C(F)(F)F)c(N)ccc32)n1)c1ccccc1.
What is the InChIKey of 1-[2-(1-phenylethylamino)pyrimidin-4-yl]-4-(trifluoromethyl)benzimidazol-5-amine?
The InChIKey is WDPSLCMODGCALD-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17F3N6/c1-12(13-5-3-2-4-6-13)27-19-25-10-9-16(28-19)29-11-26-18-15(29)8-7-14(24)17(18)20(21,22)23/h2-12H,24H2,1H3,(H,25,27,28).
What are the key properties of 1-[2-(1-phenylethylamino)pyrimidin-4-yl]-4-(trifluoromethyl)benzimidazol-5-amine?
1-[2-(1-phenylethylamino)pyrimidin-4-yl]-4-(trifluoromethyl)benzimidazol-5-amine has a molecular weight of 398.39 g/mol, XLogP of 4.59, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(1-phenylethylamino)pyrimidin-4-yl]-4-(trifluoromethyl)benzimidazol-5-amine is sourced from PubChem (CID 18375679), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).