5-[1-(4-amino-6-methyl-1,3,5-triazin-2-yl)benzimidazol-2-yl]-2H-pyridine-2,5-diamine

C16H17N9 — CID 67979634

IUPAC5-[1-(4-amino-6-methyl-1,3,5-triazin-2-yl)benzimidazol-2-yl]-2H-pyridine-2,5-diamine
SMILESCc1nc(N)nc(-n2c(C3(N)C=CC(N)N=C3)nc3ccccc32)n1
InChIInChI=1S/C16H17N9/c1-9-21-14(18)24-15(22-9)25-11-5-3-2-4-10(11)23-13(25)16(19)7-6-12(17)20-8-16/h2-8,12H,17,19H2,1H3,(H2,18,21,22,24)
InChIKeyBHBQGBLSQLVMRJ-UHFFFAOYSA-N
MW335.38 g/mol
LogP0.18
Rot. Bonds2

About 5-[1-(4-amino-6-methyl-1,3,5-triazin-2-yl)benzimidazol-2-yl]-2H-pyridine-2,5-diamine

5-[1-(4-amino-6-methyl-1,3,5-triazin-2-yl)benzimidazol-2-yl]-2H-pyridine-2,5-diamine (PubChem CID 67979634) has the molecular formula C16H17N9 and a molecular weight of 335.38 g/mol. Its IUPAC name is 5-[1-(4-amino-6-methyl-1,3,5-triazin-2-yl)benzimidazol-2-yl]-2H-pyridine-2,5-diamine.

Molecular Properties

Compound Name5-[1-(4-amino-6-methyl-1,3,5-triazin-2-yl)benzimidazol-2-yl]-2H-pyridine-2,5-diamine
PubChem CID67979634
Molecular FormulaC16H17N9
Molecular Weight335.38 g/mol
Exact Mass335.16
IUPAC Name5-[1-(4-amino-6-methyl-1,3,5-triazin-2-yl)benzimidazol-2-yl]-2H-pyridine-2,5-diamine
SMILESCc1nc(N)nc(-n2c(C3(N)C=CC(N)N=C3)nc3ccccc32)n1
InChIInChI=1S/C16H17N9/c1-9-21-14(18)24-15(22-9)25-11-5-3-2-4-10(11)23-13(25)16(19)7-6-12(17)20-8-16/h2-8,12H,17,19H2,1H3,(H2,18,21,22,24)
InChIKeyBHBQGBLSQLVMRJ-UHFFFAOYSA-N
XLogP0.18
TPSA146.91 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.38
LogP ≤ 50.18
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-[1-(4-amino-6-methyl-1,3,5-triazin-2-yl)benzimidazol-2-yl]-2H-pyridine-2,5-diamine?
The IUPAC name of 5-[1-(4-amino-6-methyl-1,3,5-triazin-2-yl)benzimidazol-2-yl]-2H-pyridine-2,5-diamine (CID 67979634) is 5-[1-(4-amino-6-methyl-1,3,5-triazin-2-yl)benzimidazol-2-yl]-2H-pyridine-2,5-diamine.
What is the SMILES notation for 5-[1-(4-amino-6-methyl-1,3,5-triazin-2-yl)benzimidazol-2-yl]-2H-pyridine-2,5-diamine?
The canonical SMILES for 5-[1-(4-amino-6-methyl-1,3,5-triazin-2-yl)benzimidazol-2-yl]-2H-pyridine-2,5-diamine is Cc1nc(N)nc(-n2c(C3(N)C=CC(N)N=C3)nc3ccccc32)n1.
What is the InChIKey of 5-[1-(4-amino-6-methyl-1,3,5-triazin-2-yl)benzimidazol-2-yl]-2H-pyridine-2,5-diamine?
The InChIKey is BHBQGBLSQLVMRJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17N9/c1-9-21-14(18)24-15(22-9)25-11-5-3-2-4-10(11)23-13(25)16(19)7-6-12(17)20-8-16/h2-8,12H,17,19H2,1H3,(H2,18,21,22,24).
What are the key properties of 5-[1-(4-amino-6-methyl-1,3,5-triazin-2-yl)benzimidazol-2-yl]-2H-pyridine-2,5-diamine?
5-[1-(4-amino-6-methyl-1,3,5-triazin-2-yl)benzimidazol-2-yl]-2H-pyridine-2,5-diamine has a molecular weight of 335.38 g/mol, XLogP of 0.18, 2 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[1-(4-amino-6-methyl-1,3,5-triazin-2-yl)benzimidazol-2-yl]-2H-pyridine-2,5-diamine is sourced from PubChem (CID 67979634), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).