4-(1H-benzimidazol-2-ylsulfanyl)-5-nitropyrimidin-2-amine

C11H8N6O2S — CID 4526105

IUPAC4-(1H-benzimidazol-2-ylsulfanyl)-5-nitropyrimidin-2-amine
SMILESNc1ncc([N+](=O)[O-])c(Sc2nc3ccccc3[nH]2)n1
InChIInChI=1S/C11H8N6O2S/c12-10-13-5-8(17(18)19)9(16-10)20-11-14-6-3-1-2-4-7(6)15-11/h1-5H,(H,14,15)(H2,12,13,16)
InChIKeyPHSPCGFAMDEBJF-UHFFFAOYSA-N
MW288.29 g/mol
LogP1.99
Rot. Bonds3

About 4-(1H-benzimidazol-2-ylsulfanyl)-5-nitropyrimidin-2-amine

4-(1H-benzimidazol-2-ylsulfanyl)-5-nitropyrimidin-2-amine (PubChem CID 4526105) has the molecular formula C11H8N6O2S and a molecular weight of 288.29 g/mol. Its IUPAC name is 4-(1H-benzimidazol-2-ylsulfanyl)-5-nitropyrimidin-2-amine.

Molecular Properties

Compound Name4-(1H-benzimidazol-2-ylsulfanyl)-5-nitropyrimidin-2-amine
PubChem CID4526105
Molecular FormulaC11H8N6O2S
Molecular Weight288.29 g/mol
Exact Mass288.04
IUPAC Name4-(1H-benzimidazol-2-ylsulfanyl)-5-nitropyrimidin-2-amine
SMILESNc1ncc([N+](=O)[O-])c(Sc2nc3ccccc3[nH]2)n1
InChIInChI=1S/C11H8N6O2S/c12-10-13-5-8(17(18)19)9(16-10)20-11-14-6-3-1-2-4-7(6)15-11/h1-5H,(H,14,15)(H2,12,13,16)
InChIKeyPHSPCGFAMDEBJF-UHFFFAOYSA-N
XLogP1.99
TPSA123.62 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.29
LogP ≤ 51.99
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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 4-(1H-benzimidazol-2-ylsulfanyl)-5-nitropyrimidin-2-amine?
The IUPAC name of 4-(1H-benzimidazol-2-ylsulfanyl)-5-nitropyrimidin-2-amine (CID 4526105) is 4-(1H-benzimidazol-2-ylsulfanyl)-5-nitropyrimidin-2-amine.
What is the SMILES notation for 4-(1H-benzimidazol-2-ylsulfanyl)-5-nitropyrimidin-2-amine?
The canonical SMILES for 4-(1H-benzimidazol-2-ylsulfanyl)-5-nitropyrimidin-2-amine is Nc1ncc([N+](=O)[O-])c(Sc2nc3ccccc3[nH]2)n1.
What is the InChIKey of 4-(1H-benzimidazol-2-ylsulfanyl)-5-nitropyrimidin-2-amine?
The InChIKey is PHSPCGFAMDEBJF-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H8N6O2S/c12-10-13-5-8(17(18)19)9(16-10)20-11-14-6-3-1-2-4-7(6)15-11/h1-5H,(H,14,15)(H2,12,13,16).
What are the key properties of 4-(1H-benzimidazol-2-ylsulfanyl)-5-nitropyrimidin-2-amine?
4-(1H-benzimidazol-2-ylsulfanyl)-5-nitropyrimidin-2-amine has a molecular weight of 288.29 g/mol, XLogP of 1.99, 3 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(1H-benzimidazol-2-ylsulfanyl)-5-nitropyrimidin-2-amine is sourced from PubChem (CID 4526105), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).