4-(benzimidazol-1-yl)-N-[1-(5-nitrothiophen-2-yl)ethyl]pyrimidin-2-amine

C17H14N6O2S — CID 18375929

IUPAC4-(benzimidazol-1-yl)-N-[1-(5-nitrothiophen-2-yl)ethyl]pyrimidin-2-amine
SMILESCC(Nc1nccc(-n2cnc3ccccc32)n1)c1ccc([N+](=O)[O-])s1
InChIInChI=1S/C17H14N6O2S/c1-11(14-6-7-16(26-14)23(24)25)20-17-18-9-8-15(21-17)22-10-19-12-4-2-3-5-13(12)22/h2-11H,1H3,(H,18,20,21)
InChIKeyQRXANHCOCJSQPU-UHFFFAOYSA-N
MW366.41 g/mol
LogP3.96
Rot. Bonds5

About 4-(benzimidazol-1-yl)-N-[1-(5-nitrothiophen-2-yl)ethyl]pyrimidin-2-amine

4-(benzimidazol-1-yl)-N-[1-(5-nitrothiophen-2-yl)ethyl]pyrimidin-2-amine (PubChem CID 18375929) has the molecular formula C17H14N6O2S and a molecular weight of 366.41 g/mol. Its IUPAC name is 4-(benzimidazol-1-yl)-N-[1-(5-nitrothiophen-2-yl)ethyl]pyrimidin-2-amine.

Molecular Properties

Compound Name4-(benzimidazol-1-yl)-N-[1-(5-nitrothiophen-2-yl)ethyl]pyrimidin-2-amine
PubChem CID18375929
Molecular FormulaC17H14N6O2S
Molecular Weight366.41 g/mol
Exact Mass366.09
IUPAC Name4-(benzimidazol-1-yl)-N-[1-(5-nitrothiophen-2-yl)ethyl]pyrimidin-2-amine
SMILESCC(Nc1nccc(-n2cnc3ccccc32)n1)c1ccc([N+](=O)[O-])s1
InChIInChI=1S/C17H14N6O2S/c1-11(14-6-7-16(26-14)23(24)25)20-17-18-9-8-15(21-17)22-10-19-12-4-2-3-5-13(12)22/h2-11H,1H3,(H,18,20,21)
InChIKeyQRXANHCOCJSQPU-UHFFFAOYSA-N
XLogP3.96
TPSA98.77 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.41
LogP ≤ 53.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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-(benzimidazol-1-yl)-N-[1-(5-nitrothiophen-2-yl)ethyl]pyrimidin-2-amine?
The IUPAC name of 4-(benzimidazol-1-yl)-N-[1-(5-nitrothiophen-2-yl)ethyl]pyrimidin-2-amine (CID 18375929) is 4-(benzimidazol-1-yl)-N-[1-(5-nitrothiophen-2-yl)ethyl]pyrimidin-2-amine.
What is the SMILES notation for 4-(benzimidazol-1-yl)-N-[1-(5-nitrothiophen-2-yl)ethyl]pyrimidin-2-amine?
The canonical SMILES for 4-(benzimidazol-1-yl)-N-[1-(5-nitrothiophen-2-yl)ethyl]pyrimidin-2-amine is CC(Nc1nccc(-n2cnc3ccccc32)n1)c1ccc([N+](=O)[O-])s1.
What is the InChIKey of 4-(benzimidazol-1-yl)-N-[1-(5-nitrothiophen-2-yl)ethyl]pyrimidin-2-amine?
The InChIKey is QRXANHCOCJSQPU-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14N6O2S/c1-11(14-6-7-16(26-14)23(24)25)20-17-18-9-8-15(21-17)22-10-19-12-4-2-3-5-13(12)22/h2-11H,1H3,(H,18,20,21).
What are the key properties of 4-(benzimidazol-1-yl)-N-[1-(5-nitrothiophen-2-yl)ethyl]pyrimidin-2-amine?
4-(benzimidazol-1-yl)-N-[1-(5-nitrothiophen-2-yl)ethyl]pyrimidin-2-amine has a molecular weight of 366.41 g/mol, XLogP of 3.96, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(benzimidazol-1-yl)-N-[1-(5-nitrothiophen-2-yl)ethyl]pyrimidin-2-amine is sourced from PubChem (CID 18375929), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).