4-ethoxy-N,N-dimethyl-5-nitropyrimidin-2-amine

C8H12N4O3 — CID 171384693

IUPAC4-ethoxy-N,N-dimethyl-5-nitropyrimidin-2-amine
SMILESCCOc1nc(N(C)C)ncc1[N+](=O)[O-]
InChIInChI=1S/C8H12N4O3/c1-4-15-7-6(12(13)14)5-9-8(10-7)11(2)3/h5H,4H2,1-3H3
InChIKeyLYAKPJQVGQCFAR-UHFFFAOYSA-N
MW212.21 g/mol
LogP0.85
Rot. Bonds4

About 4-ethoxy-N,N-dimethyl-5-nitropyrimidin-2-amine

4-ethoxy-N,N-dimethyl-5-nitropyrimidin-2-amine (PubChem CID 171384693) has the molecular formula C8H12N4O3 and a molecular weight of 212.21 g/mol. Its IUPAC name is 4-ethoxy-N,N-dimethyl-5-nitropyrimidin-2-amine.

Molecular Properties

Compound Name4-ethoxy-N,N-dimethyl-5-nitropyrimidin-2-amine
PubChem CID171384693
Molecular FormulaC8H12N4O3
Molecular Weight212.21 g/mol
Exact Mass212.09
IUPAC Name4-ethoxy-N,N-dimethyl-5-nitropyrimidin-2-amine
SMILESCCOc1nc(N(C)C)ncc1[N+](=O)[O-]
InChIInChI=1S/C8H12N4O3/c1-4-15-7-6(12(13)14)5-9-8(10-7)11(2)3/h5H,4H2,1-3H3
InChIKeyLYAKPJQVGQCFAR-UHFFFAOYSA-N
XLogP0.85
TPSA81.39 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500212.21
LogP ≤ 50.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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-ethoxy-N,N-dimethyl-5-nitropyrimidin-2-amine?
The IUPAC name of 4-ethoxy-N,N-dimethyl-5-nitropyrimidin-2-amine (CID 171384693) is 4-ethoxy-N,N-dimethyl-5-nitropyrimidin-2-amine.
What is the SMILES notation for 4-ethoxy-N,N-dimethyl-5-nitropyrimidin-2-amine?
The canonical SMILES for 4-ethoxy-N,N-dimethyl-5-nitropyrimidin-2-amine is CCOc1nc(N(C)C)ncc1[N+](=O)[O-].
What is the InChIKey of 4-ethoxy-N,N-dimethyl-5-nitropyrimidin-2-amine?
The InChIKey is LYAKPJQVGQCFAR-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H12N4O3/c1-4-15-7-6(12(13)14)5-9-8(10-7)11(2)3/h5H,4H2,1-3H3.
What are the key properties of 4-ethoxy-N,N-dimethyl-5-nitropyrimidin-2-amine?
4-ethoxy-N,N-dimethyl-5-nitropyrimidin-2-amine has a molecular weight of 212.21 g/mol, XLogP of 0.85, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-ethoxy-N,N-dimethyl-5-nitropyrimidin-2-amine is sourced from PubChem (CID 171384693), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).