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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Related Compounds

4-[1-[2-(1-phenylethylamino)pyrimidin-4-yl]benzimidazol-5-yl]benzene-1,2-diamine
CID 18375623
4-[5-[3,5-bis(trifluoromethyl)phenyl]benzimidazol-1-yl]-N-(1-phenylethyl)pyrimidin-2-amine
CID 18375983
4-[5-(2-aminophenyl)benzimidazol-1-yl]-N-(1-phenylethyl)pyrimidin-2-amine
CID 18375606
4-[5-(2-hydrazinylpyrimidin-4-yl)benzimidazol-1-yl]-N-(1-phenylethyl)pyrimidin-2-amine
CID 18375876
4-[5-(4-amino-3-nitrophenyl)benzimidazol-1-yl]-N-(1-phenylethyl)pyrimidin-2-amine
CID 18375995
4-(5-methoxybenzimidazol-1-yl)-N-[(1S)-1-phenylethyl]pyrimidin-2-amine
CID 59924945
4-(5-nitrobenzimidazol-1-yl)-N-(1-phenylethyl)pyrimidin-2-amine
CID 18375448
N-(1-phenylethyl)-4-[5-(6-phenylpyridazin-3-yl)benzimidazol-1-yl]pyrimidin-2-amine
CID 18375700
4-[5-(3-nitrophenyl)benzimidazol-1-yl]-N-(1-phenylethyl)pyrimidin-2-amine
CID 18375704
3-[2-(1-phenylethylamino)pyrimidin-4-yl]-N-pyrimidin-2-ylbenzimidazol-5-amine
CID 18375612
4-[5-(2-methylphenyl)benzimidazol-1-yl]-N-[(1S)-1-phenylethyl]pyrimidin-2-amine
CID 59924910
N-[1-[2-[[(1S)-1-phenylethyl]amino]pyrimidin-4-yl]benzimidazol-5-yl]formamide
CID 142035754

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).