N-tert-butyl-5-nitropyrimidin-4-amine

C8H12N4O2 — CID 131284669

IUPACN-tert-butyl-5-nitropyrimidin-4-amine
SMILESCC(C)(C)Nc1ncncc1[N+](=O)[O-]
InChIInChI=1S/C8H12N4O2/c1-8(2,3)11-7-6(12(13)14)4-9-5-10-7/h4-5H,1-3H3,(H,9,10,11)
InChIKeyIZPLHIBNYLLAOB-UHFFFAOYSA-N
MW196.21 g/mol
LogP1.60
Rot. Bonds2

About N-tert-butyl-5-nitropyrimidin-4-amine

N-tert-butyl-5-nitropyrimidin-4-amine (PubChem CID 131284669) has the molecular formula C8H12N4O2 and a molecular weight of 196.21 g/mol. Its IUPAC name is N-tert-butyl-5-nitropyrimidin-4-amine.

Molecular Properties

Compound NameN-tert-butyl-5-nitropyrimidin-4-amine
PubChem CID131284669
Molecular FormulaC8H12N4O2
Molecular Weight196.21 g/mol
Exact Mass196.10
IUPAC NameN-tert-butyl-5-nitropyrimidin-4-amine
SMILESCC(C)(C)Nc1ncncc1[N+](=O)[O-]
InChIInChI=1S/C8H12N4O2/c1-8(2,3)11-7-6(12(13)14)4-9-5-10-7/h4-5H,1-3H3,(H,9,10,11)
InChIKeyIZPLHIBNYLLAOB-UHFFFAOYSA-N
XLogP1.60
TPSA80.95 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500196.21
LogP ≤ 51.60
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 N-tert-butyl-5-nitropyrimidin-4-amine?
The IUPAC name of N-tert-butyl-5-nitropyrimidin-4-amine (CID 131284669) is N-tert-butyl-5-nitropyrimidin-4-amine.
What is the SMILES notation for N-tert-butyl-5-nitropyrimidin-4-amine?
The canonical SMILES for N-tert-butyl-5-nitropyrimidin-4-amine is CC(C)(C)Nc1ncncc1[N+](=O)[O-].
What is the InChIKey of N-tert-butyl-5-nitropyrimidin-4-amine?
The InChIKey is IZPLHIBNYLLAOB-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H12N4O2/c1-8(2,3)11-7-6(12(13)14)4-9-5-10-7/h4-5H,1-3H3,(H,9,10,11).
What are the key properties of N-tert-butyl-5-nitropyrimidin-4-amine?
N-tert-butyl-5-nitropyrimidin-4-amine has a molecular weight of 196.21 g/mol, XLogP of 1.60, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-tert-butyl-5-nitropyrimidin-4-amine is sourced from PubChem (CID 131284669), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).