5-fluoro-N-[2-(4-nitropyrazol-1-yl)ethyl]pyrimidin-2-amine

C9H9FN6O2 — CID 133396959

IUPAC5-fluoro-N-[2-(4-nitropyrazol-1-yl)ethyl]pyrimidin-2-amine
SMILESO=[N+]([O-])c1cnn(CCNc2ncc(F)cn2)c1
InChIInChI=1S/C9H9FN6O2/c10-7-3-12-9(13-4-7)11-1-2-15-6-8(5-14-15)16(17)18/h3-6H,1-2H2,(H,11,12,13)
InChIKeyUCFPBGATMASLGQ-UHFFFAOYSA-N
MW252.21 g/mol
LogP0.83
Rot. Bonds5

About 5-fluoro-N-[2-(4-nitropyrazol-1-yl)ethyl]pyrimidin-2-amine

5-fluoro-N-[2-(4-nitropyrazol-1-yl)ethyl]pyrimidin-2-amine (PubChem CID 133396959) has the molecular formula C9H9FN6O2 and a molecular weight of 252.21 g/mol. Its IUPAC name is 5-fluoro-N-[2-(4-nitropyrazol-1-yl)ethyl]pyrimidin-2-amine.

Molecular Properties

Compound Name5-fluoro-N-[2-(4-nitropyrazol-1-yl)ethyl]pyrimidin-2-amine
PubChem CID133396959
Molecular FormulaC9H9FN6O2
Molecular Weight252.21 g/mol
Exact Mass252.08
IUPAC Name5-fluoro-N-[2-(4-nitropyrazol-1-yl)ethyl]pyrimidin-2-amine
SMILESO=[N+]([O-])c1cnn(CCNc2ncc(F)cn2)c1
InChIInChI=1S/C9H9FN6O2/c10-7-3-12-9(13-4-7)11-1-2-15-6-8(5-14-15)16(17)18/h3-6H,1-2H2,(H,11,12,13)
InChIKeyUCFPBGATMASLGQ-UHFFFAOYSA-N
XLogP0.83
TPSA98.77 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.21
LogP ≤ 50.83
H-Bond Donors ≤ 51
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 5-fluoro-N-[2-(4-nitropyrazol-1-yl)ethyl]pyrimidin-2-amine?
The IUPAC name of 5-fluoro-N-[2-(4-nitropyrazol-1-yl)ethyl]pyrimidin-2-amine (CID 133396959) is 5-fluoro-N-[2-(4-nitropyrazol-1-yl)ethyl]pyrimidin-2-amine.
What is the SMILES notation for 5-fluoro-N-[2-(4-nitropyrazol-1-yl)ethyl]pyrimidin-2-amine?
The canonical SMILES for 5-fluoro-N-[2-(4-nitropyrazol-1-yl)ethyl]pyrimidin-2-amine is O=[N+]([O-])c1cnn(CCNc2ncc(F)cn2)c1.
What is the InChIKey of 5-fluoro-N-[2-(4-nitropyrazol-1-yl)ethyl]pyrimidin-2-amine?
The InChIKey is UCFPBGATMASLGQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H9FN6O2/c10-7-3-12-9(13-4-7)11-1-2-15-6-8(5-14-15)16(17)18/h3-6H,1-2H2,(H,11,12,13).
What are the key properties of 5-fluoro-N-[2-(4-nitropyrazol-1-yl)ethyl]pyrimidin-2-amine?
5-fluoro-N-[2-(4-nitropyrazol-1-yl)ethyl]pyrimidin-2-amine has a molecular weight of 252.21 g/mol, XLogP of 0.83, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-fluoro-N-[2-(4-nitropyrazol-1-yl)ethyl]pyrimidin-2-amine is sourced from PubChem (CID 133396959), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).