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

C18H12F3N5 — CID 170970601

IUPAC4-(3H-benzimidazol-5-yl)-N-[4-(trifluoromethyl)phenyl]pyrimidin-2-amine
SMILESFC(F)(F)c1ccc(Nc2nccc(-c3ccc4nc[nH]c4c3)n2)cc1
InChIInChI=1S/C18H12F3N5/c19-18(20,21)12-2-4-13(5-3-12)25-17-22-8-7-14(26-17)11-1-6-15-16(9-11)24-10-23-15/h1-10H,(H,23,24)(H,22,25,26)
InChIKeyXVMXIHGQKNBVLB-UHFFFAOYSA-N
MW355.32 g/mol
LogP4.78
Rot. Bonds3

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

4-(3H-benzimidazol-5-yl)-N-[4-(trifluoromethyl)phenyl]pyrimidin-2-amine (PubChem CID 170970601) has the molecular formula C18H12F3N5 and a molecular weight of 355.32 g/mol. Its IUPAC name is 4-(3H-benzimidazol-5-yl)-N-[4-(trifluoromethyl)phenyl]pyrimidin-2-amine.

Molecular Properties

Compound Name4-(3H-benzimidazol-5-yl)-N-[4-(trifluoromethyl)phenyl]pyrimidin-2-amine
PubChem CID170970601
Molecular FormulaC18H12F3N5
Molecular Weight355.32 g/mol
Exact Mass355.10
IUPAC Name4-(3H-benzimidazol-5-yl)-N-[4-(trifluoromethyl)phenyl]pyrimidin-2-amine
SMILESFC(F)(F)c1ccc(Nc2nccc(-c3ccc4nc[nH]c4c3)n2)cc1
InChIInChI=1S/C18H12F3N5/c19-18(20,21)12-2-4-13(5-3-12)25-17-22-8-7-14(26-17)11-1-6-15-16(9-11)24-10-23-15/h1-10H,(H,23,24)(H,22,25,26)
InChIKeyXVMXIHGQKNBVLB-UHFFFAOYSA-N
XLogP4.78
TPSA66.49 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.32
LogP ≤ 54.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-(3H-benzimidazol-5-yl)-N-[4-(trifluoromethyl)phenyl]pyrimidin-2-amine?
The IUPAC name of 4-(3H-benzimidazol-5-yl)-N-[4-(trifluoromethyl)phenyl]pyrimidin-2-amine (CID 170970601) is 4-(3H-benzimidazol-5-yl)-N-[4-(trifluoromethyl)phenyl]pyrimidin-2-amine.
What is the SMILES notation for 4-(3H-benzimidazol-5-yl)-N-[4-(trifluoromethyl)phenyl]pyrimidin-2-amine?
The canonical SMILES for 4-(3H-benzimidazol-5-yl)-N-[4-(trifluoromethyl)phenyl]pyrimidin-2-amine is FC(F)(F)c1ccc(Nc2nccc(-c3ccc4nc[nH]c4c3)n2)cc1.
What is the InChIKey of 4-(3H-benzimidazol-5-yl)-N-[4-(trifluoromethyl)phenyl]pyrimidin-2-amine?
The InChIKey is XVMXIHGQKNBVLB-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H12F3N5/c19-18(20,21)12-2-4-13(5-3-12)25-17-22-8-7-14(26-17)11-1-6-15-16(9-11)24-10-23-15/h1-10H,(H,23,24)(H,22,25,26).
What are the key properties of 4-(3H-benzimidazol-5-yl)-N-[4-(trifluoromethyl)phenyl]pyrimidin-2-amine?
4-(3H-benzimidazol-5-yl)-N-[4-(trifluoromethyl)phenyl]pyrimidin-2-amine has a molecular weight of 355.32 g/mol, XLogP of 4.78, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3H-benzimidazol-5-yl)-N-[4-(trifluoromethyl)phenyl]pyrimidin-2-amine is sourced from PubChem (CID 170970601), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).