4'-phenylspiro[1H-[1,3,5]triazino[1,2-a]benzimidazole-4,1'-cyclohexane]-2-amine

C20H21N5 — CID 2997749

IUPAC4'-phenylspiro[1H-[1,3,5]triazino[1,2-a]benzimidazole-4,1'-cyclohexane]-2-amine
SMILESNC1=NC2(CCC(c3ccccc3)CC2)n2c(nc3ccccc32)N1
InChIInChI=1S/C20H21N5/c21-18-23-19-22-16-8-4-5-9-17(16)25(19)20(24-18)12-10-15(11-13-20)14-6-2-1-3-7-14/h1-9,15H,10-13H2,(H3,21,22,23,24)
InChIKeySMRLOGGWWFKAPL-UHFFFAOYSA-N
MW331.42 g/mol
LogP3.79
Rot. Bonds1

About 4'-phenylspiro[1H-[1,3,5]triazino[1,2-a]benzimidazole-4,1'-cyclohexane]-2-amine

4'-phenylspiro[1H-[1,3,5]triazino[1,2-a]benzimidazole-4,1'-cyclohexane]-2-amine (PubChem CID 2997749) has the molecular formula C20H21N5 and a molecular weight of 331.42 g/mol. Its IUPAC name is 4'-phenylspiro[1H-[1,3,5]triazino[1,2-a]benzimidazole-4,1'-cyclohexane]-2-amine.

Molecular Properties

Compound Name4'-phenylspiro[1H-[1,3,5]triazino[1,2-a]benzimidazole-4,1'-cyclohexane]-2-amine
PubChem CID2997749
Molecular FormulaC20H21N5
Molecular Weight331.42 g/mol
Exact Mass331.18
IUPAC Name4'-phenylspiro[1H-[1,3,5]triazino[1,2-a]benzimidazole-4,1'-cyclohexane]-2-amine
SMILESNC1=NC2(CCC(c3ccccc3)CC2)n2c(nc3ccccc32)N1
InChIInChI=1S/C20H21N5/c21-18-23-19-22-16-8-4-5-9-17(16)25(19)20(24-18)12-10-15(11-13-20)14-6-2-1-3-7-14/h1-9,15H,10-13H2,(H3,21,22,23,24)
InChIKeySMRLOGGWWFKAPL-UHFFFAOYSA-N
XLogP3.79
TPSA68.23 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.42
LogP ≤ 53.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4'-phenylspiro[1H-[1,3,5]triazino[1,2-a]benzimidazole-4,1'-cyclohexane]-2-amine?
The IUPAC name of 4'-phenylspiro[1H-[1,3,5]triazino[1,2-a]benzimidazole-4,1'-cyclohexane]-2-amine (CID 2997749) is 4'-phenylspiro[1H-[1,3,5]triazino[1,2-a]benzimidazole-4,1'-cyclohexane]-2-amine.
What is the SMILES notation for 4'-phenylspiro[1H-[1,3,5]triazino[1,2-a]benzimidazole-4,1'-cyclohexane]-2-amine?
The canonical SMILES for 4'-phenylspiro[1H-[1,3,5]triazino[1,2-a]benzimidazole-4,1'-cyclohexane]-2-amine is NC1=NC2(CCC(c3ccccc3)CC2)n2c(nc3ccccc32)N1.
What is the InChIKey of 4'-phenylspiro[1H-[1,3,5]triazino[1,2-a]benzimidazole-4,1'-cyclohexane]-2-amine?
The InChIKey is SMRLOGGWWFKAPL-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21N5/c21-18-23-19-22-16-8-4-5-9-17(16)25(19)20(24-18)12-10-15(11-13-20)14-6-2-1-3-7-14/h1-9,15H,10-13H2,(H3,21,22,23,24).
What are the key properties of 4'-phenylspiro[1H-[1,3,5]triazino[1,2-a]benzimidazole-4,1'-cyclohexane]-2-amine?
4'-phenylspiro[1H-[1,3,5]triazino[1,2-a]benzimidazole-4,1'-cyclohexane]-2-amine has a molecular weight of 331.42 g/mol, XLogP of 3.79, 1 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4'-phenylspiro[1H-[1,3,5]triazino[1,2-a]benzimidazole-4,1'-cyclohexane]-2-amine is sourced from PubChem (CID 2997749), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).