N-(4,6-dimethylpyrimidin-2-yl)-6-nitro-1H-benzimidazol-2-amine

C13H12N6O2 — CID 3139687

IUPACN-(4,6-dimethylpyrimidin-2-yl)-6-nitro-1H-benzimidazol-2-amine
SMILESCc1cc(C)nc(Nc2nc3ccc([N+](=O)[O-])cc3[nH]2)n1
InChIInChI=1S/C13H12N6O2/c1-7-5-8(2)15-12(14-7)18-13-16-10-4-3-9(19(20)21)6-11(10)17-13/h3-6H,1-2H3,(H2,14,15,16,17,18)
InChIKeyPRBHAYTUAONZLV-UHFFFAOYSA-N
MW284.28 g/mol
LogP2.62
Rot. Bonds3

About N-(4,6-dimethylpyrimidin-2-yl)-6-nitro-1H-benzimidazol-2-amine

N-(4,6-dimethylpyrimidin-2-yl)-6-nitro-1H-benzimidazol-2-amine (PubChem CID 3139687) has the molecular formula C13H12N6O2 and a molecular weight of 284.28 g/mol. Its IUPAC name is N-(4,6-dimethylpyrimidin-2-yl)-6-nitro-1H-benzimidazol-2-amine.

Molecular Properties

Compound NameN-(4,6-dimethylpyrimidin-2-yl)-6-nitro-1H-benzimidazol-2-amine
PubChem CID3139687
Molecular FormulaC13H12N6O2
Molecular Weight284.28 g/mol
Exact Mass284.10
IUPAC NameN-(4,6-dimethylpyrimidin-2-yl)-6-nitro-1H-benzimidazol-2-amine
SMILESCc1cc(C)nc(Nc2nc3ccc([N+](=O)[O-])cc3[nH]2)n1
InChIInChI=1S/C13H12N6O2/c1-7-5-8(2)15-12(14-7)18-13-16-10-4-3-9(19(20)21)6-11(10)17-13/h3-6H,1-2H3,(H2,14,15,16,17,18)
InChIKeyPRBHAYTUAONZLV-UHFFFAOYSA-N
XLogP2.62
TPSA109.63 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.28
LogP ≤ 52.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-(4,6-dimethylpyrimidin-2-yl)-6-nitro-1H-benzimidazol-2-amine?
The IUPAC name of N-(4,6-dimethylpyrimidin-2-yl)-6-nitro-1H-benzimidazol-2-amine (CID 3139687) is N-(4,6-dimethylpyrimidin-2-yl)-6-nitro-1H-benzimidazol-2-amine.
What is the SMILES notation for N-(4,6-dimethylpyrimidin-2-yl)-6-nitro-1H-benzimidazol-2-amine?
The canonical SMILES for N-(4,6-dimethylpyrimidin-2-yl)-6-nitro-1H-benzimidazol-2-amine is Cc1cc(C)nc(Nc2nc3ccc([N+](=O)[O-])cc3[nH]2)n1.
What is the InChIKey of N-(4,6-dimethylpyrimidin-2-yl)-6-nitro-1H-benzimidazol-2-amine?
The InChIKey is PRBHAYTUAONZLV-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12N6O2/c1-7-5-8(2)15-12(14-7)18-13-16-10-4-3-9(19(20)21)6-11(10)17-13/h3-6H,1-2H3,(H2,14,15,16,17,18).
What are the key properties of N-(4,6-dimethylpyrimidin-2-yl)-6-nitro-1H-benzimidazol-2-amine?
N-(4,6-dimethylpyrimidin-2-yl)-6-nitro-1H-benzimidazol-2-amine has a molecular weight of 284.28 g/mol, XLogP of 2.62, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4,6-dimethylpyrimidin-2-yl)-6-nitro-1H-benzimidazol-2-amine is sourced from PubChem (CID 3139687), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).