4-[1-(2-chlorophenyl)-2,5-dimethylpyrrol-3-yl]-1,4-dihydro-[1,3,5]triazino[1,2-a]benzimidazol-2-amine

C21H19ClN6 — CID 2998294

IUPAC4-[1-(2-chlorophenyl)-2,5-dimethylpyrrol-3-yl]-1,4-dihydro-[1,3,5]triazino[1,2-a]benzimidazol-2-amine
SMILESCc1cc(C2N=C(N)Nc3nc4ccccc4n32)c(C)n1-c1ccccc1Cl
InChIInChI=1S/C21H19ClN6/c1-12-11-14(13(2)27(12)17-9-5-3-7-15(17)22)19-25-20(23)26-21-24-16-8-4-6-10-18(16)28(19)21/h3-11,19H,1-2H3,(H3,23,24,25,26)
InChIKeyIWKXWQKHGSBHIQ-UHFFFAOYSA-N
MW390.88 g/mol
LogP4.38
Rot. Bonds2

About 4-[1-(2-chlorophenyl)-2,5-dimethylpyrrol-3-yl]-1,4-dihydro-[1,3,5]triazino[1,2-a]benzimidazol-2-amine

4-[1-(2-chlorophenyl)-2,5-dimethylpyrrol-3-yl]-1,4-dihydro-[1,3,5]triazino[1,2-a]benzimidazol-2-amine (PubChem CID 2998294) has the molecular formula C21H19ClN6 and a molecular weight of 390.88 g/mol. Its IUPAC name is 4-[1-(2-chlorophenyl)-2,5-dimethylpyrrol-3-yl]-1,4-dihydro-[1,3,5]triazino[1,2-a]benzimidazol-2-amine.

Molecular Properties

Compound Name4-[1-(2-chlorophenyl)-2,5-dimethylpyrrol-3-yl]-1,4-dihydro-[1,3,5]triazino[1,2-a]benzimidazol-2-amine
PubChem CID2998294
Molecular FormulaC21H19ClN6
Molecular Weight390.88 g/mol
Exact Mass390.14
IUPAC Name4-[1-(2-chlorophenyl)-2,5-dimethylpyrrol-3-yl]-1,4-dihydro-[1,3,5]triazino[1,2-a]benzimidazol-2-amine
SMILESCc1cc(C2N=C(N)Nc3nc4ccccc4n32)c(C)n1-c1ccccc1Cl
InChIInChI=1S/C21H19ClN6/c1-12-11-14(13(2)27(12)17-9-5-3-7-15(17)22)19-25-20(23)26-21-24-16-8-4-6-10-18(16)28(19)21/h3-11,19H,1-2H3,(H3,23,24,25,26)
InChIKeyIWKXWQKHGSBHIQ-UHFFFAOYSA-N
XLogP4.38
TPSA73.16 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.88
LogP ≤ 54.38
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'pyrrole_A(118)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[1-(2-chlorophenyl)-2,5-dimethylpyrrol-3-yl]-1,4-dihydro-[1,3,5]triazino[1,2-a]benzimidazol-2-amine?
The IUPAC name of 4-[1-(2-chlorophenyl)-2,5-dimethylpyrrol-3-yl]-1,4-dihydro-[1,3,5]triazino[1,2-a]benzimidazol-2-amine (CID 2998294) is 4-[1-(2-chlorophenyl)-2,5-dimethylpyrrol-3-yl]-1,4-dihydro-[1,3,5]triazino[1,2-a]benzimidazol-2-amine.
What is the SMILES notation for 4-[1-(2-chlorophenyl)-2,5-dimethylpyrrol-3-yl]-1,4-dihydro-[1,3,5]triazino[1,2-a]benzimidazol-2-amine?
The canonical SMILES for 4-[1-(2-chlorophenyl)-2,5-dimethylpyrrol-3-yl]-1,4-dihydro-[1,3,5]triazino[1,2-a]benzimidazol-2-amine is Cc1cc(C2N=C(N)Nc3nc4ccccc4n32)c(C)n1-c1ccccc1Cl.
What is the InChIKey of 4-[1-(2-chlorophenyl)-2,5-dimethylpyrrol-3-yl]-1,4-dihydro-[1,3,5]triazino[1,2-a]benzimidazol-2-amine?
The InChIKey is IWKXWQKHGSBHIQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19ClN6/c1-12-11-14(13(2)27(12)17-9-5-3-7-15(17)22)19-25-20(23)26-21-24-16-8-4-6-10-18(16)28(19)21/h3-11,19H,1-2H3,(H3,23,24,25,26).
What are the key properties of 4-[1-(2-chlorophenyl)-2,5-dimethylpyrrol-3-yl]-1,4-dihydro-[1,3,5]triazino[1,2-a]benzimidazol-2-amine?
4-[1-(2-chlorophenyl)-2,5-dimethylpyrrol-3-yl]-1,4-dihydro-[1,3,5]triazino[1,2-a]benzimidazol-2-amine has a molecular weight of 390.88 g/mol, XLogP of 4.38, 2 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[1-(2-chlorophenyl)-2,5-dimethylpyrrol-3-yl]-1,4-dihydro-[1,3,5]triazino[1,2-a]benzimidazol-2-amine is sourced from PubChem (CID 2998294), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).