N-(4-methyl-6-phenylpyrimidin-2-yl)-6-nitro-1H-benzimidazol-2-amine

C18H14N6O2 — CID 51059485

IUPACN-(4-methyl-6-phenylpyrimidin-2-yl)-6-nitro-1H-benzimidazol-2-amine
SMILESCc1cc(-c2ccccc2)nc(Nc2nc3ccc([N+](=O)[O-])cc3[nH]2)n1
InChIInChI=1S/C18H14N6O2/c1-11-9-15(12-5-3-2-4-6-12)21-17(19-11)23-18-20-14-8-7-13(24(25)26)10-16(14)22-18/h2-10H,1H3,(H2,19,20,21,22,23)
InChIKeyVXNDBIFDAJLVMG-UHFFFAOYSA-N
MW346.35 g/mol
LogP3.98
Rot. Bonds4

About N-(4-methyl-6-phenylpyrimidin-2-yl)-6-nitro-1H-benzimidazol-2-amine

N-(4-methyl-6-phenylpyrimidin-2-yl)-6-nitro-1H-benzimidazol-2-amine (PubChem CID 51059485) has the molecular formula C18H14N6O2 and a molecular weight of 346.35 g/mol. Its IUPAC name is N-(4-methyl-6-phenylpyrimidin-2-yl)-6-nitro-1H-benzimidazol-2-amine.

Molecular Properties

Compound NameN-(4-methyl-6-phenylpyrimidin-2-yl)-6-nitro-1H-benzimidazol-2-amine
PubChem CID51059485
Molecular FormulaC18H14N6O2
Molecular Weight346.35 g/mol
Exact Mass346.12
IUPAC NameN-(4-methyl-6-phenylpyrimidin-2-yl)-6-nitro-1H-benzimidazol-2-amine
SMILESCc1cc(-c2ccccc2)nc(Nc2nc3ccc([N+](=O)[O-])cc3[nH]2)n1
InChIInChI=1S/C18H14N6O2/c1-11-9-15(12-5-3-2-4-6-12)21-17(19-11)23-18-20-14-8-7-13(24(25)26)10-16(14)22-18/h2-10H,1H3,(H2,19,20,21,22,23)
InChIKeyVXNDBIFDAJLVMG-UHFFFAOYSA-N
XLogP3.98
TPSA109.63 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.35
LogP ≤ 53.98
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-methyl-6-phenylpyrimidin-2-yl)-6-nitro-1H-benzimidazol-2-amine?
The IUPAC name of N-(4-methyl-6-phenylpyrimidin-2-yl)-6-nitro-1H-benzimidazol-2-amine (CID 51059485) is N-(4-methyl-6-phenylpyrimidin-2-yl)-6-nitro-1H-benzimidazol-2-amine.
What is the SMILES notation for N-(4-methyl-6-phenylpyrimidin-2-yl)-6-nitro-1H-benzimidazol-2-amine?
The canonical SMILES for N-(4-methyl-6-phenylpyrimidin-2-yl)-6-nitro-1H-benzimidazol-2-amine is Cc1cc(-c2ccccc2)nc(Nc2nc3ccc([N+](=O)[O-])cc3[nH]2)n1.
What is the InChIKey of N-(4-methyl-6-phenylpyrimidin-2-yl)-6-nitro-1H-benzimidazol-2-amine?
The InChIKey is VXNDBIFDAJLVMG-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H14N6O2/c1-11-9-15(12-5-3-2-4-6-12)21-17(19-11)23-18-20-14-8-7-13(24(25)26)10-16(14)22-18/h2-10H,1H3,(H2,19,20,21,22,23).
What are the key properties of N-(4-methyl-6-phenylpyrimidin-2-yl)-6-nitro-1H-benzimidazol-2-amine?
N-(4-methyl-6-phenylpyrimidin-2-yl)-6-nitro-1H-benzimidazol-2-amine has a molecular weight of 346.35 g/mol, XLogP of 3.98, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-methyl-6-phenylpyrimidin-2-yl)-6-nitro-1H-benzimidazol-2-amine is sourced from PubChem (CID 51059485), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).