5-nitropyrimidin-4-amine

C4H4N4O2 — CID 12853555

IUPAC5-nitropyrimidin-4-amine
SMILESNc1ncncc1[N+](=O)[O-]
InChIInChI=1S/C4H4N4O2/c5-4-3(8(9)10)1-6-2-7-4/h1-2H,(H2,5,6,7)
InChIKeyIUPXWOAZKBCBLN-UHFFFAOYSA-N
MW140.10 g/mol
LogP-0.03
Rot. Bonds1

About 5-nitropyrimidin-4-amine

5-nitropyrimidin-4-amine (PubChem CID 12853555) has the molecular formula C4H4N4O2 and a molecular weight of 140.10 g/mol. Its IUPAC name is 5-nitropyrimidin-4-amine.

Molecular Properties

Compound Name5-nitropyrimidin-4-amine
PubChem CID12853555
Molecular FormulaC4H4N4O2
Molecular Weight140.10 g/mol
Exact Mass140.03
IUPAC Name5-nitropyrimidin-4-amine
SMILESNc1ncncc1[N+](=O)[O-]
InChIInChI=1S/C4H4N4O2/c5-4-3(8(9)10)1-6-2-7-4/h1-2H,(H2,5,6,7)
InChIKeyIUPXWOAZKBCBLN-UHFFFAOYSA-N
XLogP-0.03
TPSA94.94 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500140.10
LogP ≤ 5-0.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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-nitropyrimidin-4-amine?
The IUPAC name of 5-nitropyrimidin-4-amine (CID 12853555) is 5-nitropyrimidin-4-amine.
What is the SMILES notation for 5-nitropyrimidin-4-amine?
The canonical SMILES for 5-nitropyrimidin-4-amine is Nc1ncncc1[N+](=O)[O-].
What is the InChIKey of 5-nitropyrimidin-4-amine?
The InChIKey is IUPXWOAZKBCBLN-UHFFFAOYSA-N. The full InChI is InChI=1S/C4H4N4O2/c5-4-3(8(9)10)1-6-2-7-4/h1-2H,(H2,5,6,7).
What are the key properties of 5-nitropyrimidin-4-amine?
5-nitropyrimidin-4-amine has a molecular weight of 140.10 g/mol, XLogP of -0.03, 1 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-nitropyrimidin-4-amine is sourced from PubChem (CID 12853555), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).