4-[5-[3,5-bis(trifluoromethyl)phenyl]benzimidazol-1-yl]-N-(1-phenylethyl)pyrimidin-2-amine

C27H19F6N5 — CID 18375983

IUPAC4-[5-[3,5-bis(trifluoromethyl)phenyl]benzimidazol-1-yl]-N-(1-phenylethyl)pyrimidin-2-amine
SMILESCC(Nc1nccc(-n2cnc3cc(-c4cc(C(F)(F)F)cc(C(F)(F)F)c4)ccc32)n1)c1ccccc1
InChIInChI=1S/C27H19F6N5/c1-16(17-5-3-2-4-6-17)36-25-34-10-9-24(37-25)38-15-35-22-13-18(7-8-23(22)38)19-11-20(26(28,29)30)14-21(12-19)27(31,32)33/h2-16H,1H3,(H,34,36,37)
InChIKeyRLENFIFJEDPIKT-UHFFFAOYSA-N
MW527.47 g/mol
LogP7.69
Rot. Bonds5

About 4-[5-[3,5-bis(trifluoromethyl)phenyl]benzimidazol-1-yl]-N-(1-phenylethyl)pyrimidin-2-amine

4-[5-[3,5-bis(trifluoromethyl)phenyl]benzimidazol-1-yl]-N-(1-phenylethyl)pyrimidin-2-amine (PubChem CID 18375983) has the molecular formula C27H19F6N5 and a molecular weight of 527.47 g/mol. Its IUPAC name is 4-[5-[3,5-bis(trifluoromethyl)phenyl]benzimidazol-1-yl]-N-(1-phenylethyl)pyrimidin-2-amine.

Molecular Properties

Compound Name4-[5-[3,5-bis(trifluoromethyl)phenyl]benzimidazol-1-yl]-N-(1-phenylethyl)pyrimidin-2-amine
PubChem CID18375983
Molecular FormulaC27H19F6N5
Molecular Weight527.47 g/mol
Exact Mass527.15
IUPAC Name4-[5-[3,5-bis(trifluoromethyl)phenyl]benzimidazol-1-yl]-N-(1-phenylethyl)pyrimidin-2-amine
SMILESCC(Nc1nccc(-n2cnc3cc(-c4cc(C(F)(F)F)cc(C(F)(F)F)c4)ccc32)n1)c1ccccc1
InChIInChI=1S/C27H19F6N5/c1-16(17-5-3-2-4-6-17)36-25-34-10-9-24(37-25)38-15-35-22-13-18(7-8-23(22)38)19-11-20(26(28,29)30)14-21(12-19)27(31,32)33/h2-16H,1H3,(H,34,36,37)
InChIKeyRLENFIFJEDPIKT-UHFFFAOYSA-N
XLogP7.69
TPSA55.63 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500527.47
LogP ≤ 57.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

4-[1-[2-(1-phenylethylamino)pyrimidin-4-yl]benzimidazol-5-yl]benzene-1,2-diamine
CID 18375623
N-(1-phenylethyl)-4-(5-pyridin-3-ylbenzimidazol-1-yl)pyrimidin-2-amine
CID 18375556
N-(1-phenylethyl)-4-[5-(6-phenylpyridazin-3-yl)benzimidazol-1-yl]pyrimidin-2-amine
CID 18375700
4-[5-(2-methylphenyl)benzimidazol-1-yl]-N-[(1S)-1-phenylethyl]pyrimidin-2-amine
CID 59924910
4-[5-(2-hydrazinylpyrimidin-4-yl)benzimidazol-1-yl]-N-(1-phenylethyl)pyrimidin-2-amine
CID 18375876
4-[5-(2-aminophenyl)benzimidazol-1-yl]-N-(1-phenylethyl)pyrimidin-2-amine
CID 18375606
4-[5-(3-nitrophenyl)benzimidazol-1-yl]-N-(1-phenylethyl)pyrimidin-2-amine
CID 18375704
4-(5-methoxybenzimidazol-1-yl)-N-[(1S)-1-phenylethyl]pyrimidin-2-amine
CID 59924945
N-[4-[1-[2-[[(1S)-1-phenylethyl]amino]pyrimidin-4-yl]benzimidazol-5-yl]pyrimidin-2-yl]acetamide
CID 18342777
4-(5-nitrobenzimidazol-1-yl)-N-(1-phenylethyl)pyrimidin-2-amine
CID 18375448
4-[5-(4-amino-3-nitrophenyl)benzimidazol-1-yl]-N-(1-phenylethyl)pyrimidin-2-amine
CID 18375995
N-tert-butyl-2-[1-[2-[[(1S)-1-phenylethyl]amino]pyrimidin-4-yl]benzimidazol-5-yl]benzenesulfonamide
CID 59924911

Frequently Asked Questions

What is the IUPAC name of 4-[5-[3,5-bis(trifluoromethyl)phenyl]benzimidazol-1-yl]-N-(1-phenylethyl)pyrimidin-2-amine?
The IUPAC name of 4-[5-[3,5-bis(trifluoromethyl)phenyl]benzimidazol-1-yl]-N-(1-phenylethyl)pyrimidin-2-amine (CID 18375983) is 4-[5-[3,5-bis(trifluoromethyl)phenyl]benzimidazol-1-yl]-N-(1-phenylethyl)pyrimidin-2-amine.
What is the SMILES notation for 4-[5-[3,5-bis(trifluoromethyl)phenyl]benzimidazol-1-yl]-N-(1-phenylethyl)pyrimidin-2-amine?
The canonical SMILES for 4-[5-[3,5-bis(trifluoromethyl)phenyl]benzimidazol-1-yl]-N-(1-phenylethyl)pyrimidin-2-amine is CC(Nc1nccc(-n2cnc3cc(-c4cc(C(F)(F)F)cc(C(F)(F)F)c4)ccc32)n1)c1ccccc1.
What is the InChIKey of 4-[5-[3,5-bis(trifluoromethyl)phenyl]benzimidazol-1-yl]-N-(1-phenylethyl)pyrimidin-2-amine?
The InChIKey is RLENFIFJEDPIKT-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H19F6N5/c1-16(17-5-3-2-4-6-17)36-25-34-10-9-24(37-25)38-15-35-22-13-18(7-8-23(22)38)19-11-20(26(28,29)30)14-21(12-19)27(31,32)33/h2-16H,1H3,(H,34,36,37).
What are the key properties of 4-[5-[3,5-bis(trifluoromethyl)phenyl]benzimidazol-1-yl]-N-(1-phenylethyl)pyrimidin-2-amine?
4-[5-[3,5-bis(trifluoromethyl)phenyl]benzimidazol-1-yl]-N-(1-phenylethyl)pyrimidin-2-amine has a molecular weight of 527.47 g/mol, XLogP of 7.69, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[5-[3,5-bis(trifluoromethyl)phenyl]benzimidazol-1-yl]-N-(1-phenylethyl)pyrimidin-2-amine is sourced from PubChem (CID 18375983), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).