2-benzyl-N-[5-[(E)-2-[4-(trifluoromethyl)phenyl]ethenyl]pyrimidin-4-yl]-3H-benzimidazol-5-amine

C27H20F3N5 — CID 44532737

IUPAC2-benzyl-N-[5-[(E)-2-[4-(trifluoromethyl)phenyl]ethenyl]pyrimidin-4-yl]-3H-benzimidazol-5-amine
SMILESFC(F)(F)c1ccc(/C=C/c2cncnc2Nc2ccc3nc(Cc4ccccc4)[nH]c3c2)cc1
InChIInChI=1S/C27H20F3N5/c28-27(29,30)21-10-7-18(8-11-21)6-9-20-16-31-17-32-26(20)33-22-12-13-23-24(15-22)35-25(34-23)14-19-4-2-1-3-5-19/h1-13,15-17H,14H2,(H,34,35)(H,31,32,33)/b9-6+
InChIKeyUPRPUMWOJDULOZ-RMKNXTFCSA-N
MW471.49 g/mol
LogP6.88
Rot. Bonds6

About 2-benzyl-N-[5-[(E)-2-[4-(trifluoromethyl)phenyl]ethenyl]pyrimidin-4-yl]-3H-benzimidazol-5-amine

2-benzyl-N-[5-[(E)-2-[4-(trifluoromethyl)phenyl]ethenyl]pyrimidin-4-yl]-3H-benzimidazol-5-amine (PubChem CID 44532737) has the molecular formula C27H20F3N5 and a molecular weight of 471.49 g/mol. Its IUPAC name is 2-benzyl-N-[5-[(E)-2-[4-(trifluoromethyl)phenyl]ethenyl]pyrimidin-4-yl]-3H-benzimidazol-5-amine.

Molecular Properties

Compound Name2-benzyl-N-[5-[(E)-2-[4-(trifluoromethyl)phenyl]ethenyl]pyrimidin-4-yl]-3H-benzimidazol-5-amine
PubChem CID44532737
Molecular FormulaC27H20F3N5
Molecular Weight471.49 g/mol
Exact Mass471.17
IUPAC Name2-benzyl-N-[5-[(E)-2-[4-(trifluoromethyl)phenyl]ethenyl]pyrimidin-4-yl]-3H-benzimidazol-5-amine
SMILESFC(F)(F)c1ccc(/C=C/c2cncnc2Nc2ccc3nc(Cc4ccccc4)[nH]c3c2)cc1
InChIInChI=1S/C27H20F3N5/c28-27(29,30)21-10-7-18(8-11-21)6-9-20-16-31-17-32-26(20)33-22-12-13-23-24(15-22)35-25(34-23)14-19-4-2-1-3-5-19/h1-13,15-17H,14H2,(H,34,35)(H,31,32,33)/b9-6+
InChIKeyUPRPUMWOJDULOZ-RMKNXTFCSA-N
XLogP6.88
TPSA66.49 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500471.49
LogP ≤ 56.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-benzyl-N-[5-[(E)-2-[4-(trifluoromethyl)phenyl]ethenyl]pyrimidin-4-yl]-3H-benzimidazol-5-amine?
The IUPAC name of 2-benzyl-N-[5-[(E)-2-[4-(trifluoromethyl)phenyl]ethenyl]pyrimidin-4-yl]-3H-benzimidazol-5-amine (CID 44532737) is 2-benzyl-N-[5-[(E)-2-[4-(trifluoromethyl)phenyl]ethenyl]pyrimidin-4-yl]-3H-benzimidazol-5-amine.
What is the SMILES notation for 2-benzyl-N-[5-[(E)-2-[4-(trifluoromethyl)phenyl]ethenyl]pyrimidin-4-yl]-3H-benzimidazol-5-amine?
The canonical SMILES for 2-benzyl-N-[5-[(E)-2-[4-(trifluoromethyl)phenyl]ethenyl]pyrimidin-4-yl]-3H-benzimidazol-5-amine is FC(F)(F)c1ccc(/C=C/c2cncnc2Nc2ccc3nc(Cc4ccccc4)[nH]c3c2)cc1.
What is the InChIKey of 2-benzyl-N-[5-[(E)-2-[4-(trifluoromethyl)phenyl]ethenyl]pyrimidin-4-yl]-3H-benzimidazol-5-amine?
The InChIKey is UPRPUMWOJDULOZ-RMKNXTFCSA-N. The full InChI is InChI=1S/C27H20F3N5/c28-27(29,30)21-10-7-18(8-11-21)6-9-20-16-31-17-32-26(20)33-22-12-13-23-24(15-22)35-25(34-23)14-19-4-2-1-3-5-19/h1-13,15-17H,14H2,(H,34,35)(H,31,32,33)/b9-6+.
What are the key properties of 2-benzyl-N-[5-[(E)-2-[4-(trifluoromethyl)phenyl]ethenyl]pyrimidin-4-yl]-3H-benzimidazol-5-amine?
2-benzyl-N-[5-[(E)-2-[4-(trifluoromethyl)phenyl]ethenyl]pyrimidin-4-yl]-3H-benzimidazol-5-amine has a molecular weight of 471.49 g/mol, XLogP of 6.88, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-benzyl-N-[5-[(E)-2-[4-(trifluoromethyl)phenyl]ethenyl]pyrimidin-4-yl]-3H-benzimidazol-5-amine is sourced from PubChem (CID 44532737), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).