6-ethoxy-N-ethyl-N-naphthalen-1-yl-5-nitropyrimidin-4-amine

C18H18N4O3 — CID 23484492

IUPAC6-ethoxy-N-ethyl-N-naphthalen-1-yl-5-nitropyrimidin-4-amine
SMILESCCOc1ncnc(N(CC)c2cccc3ccccc23)c1[N+](=O)[O-]
InChIInChI=1S/C18H18N4O3/c1-3-21(15-11-7-9-13-8-5-6-10-14(13)15)17-16(22(23)24)18(25-4-2)20-12-19-17/h5-12H,3-4H2,1-2H3
InChIKeyGXXKKYSZIUNIPU-UHFFFAOYSA-N
MW338.37 g/mol
LogP4.09
Rot. Bonds6

About 6-ethoxy-N-ethyl-N-naphthalen-1-yl-5-nitropyrimidin-4-amine

6-ethoxy-N-ethyl-N-naphthalen-1-yl-5-nitropyrimidin-4-amine (PubChem CID 23484492) has the molecular formula C18H18N4O3 and a molecular weight of 338.37 g/mol. Its IUPAC name is 6-ethoxy-N-ethyl-N-naphthalen-1-yl-5-nitropyrimidin-4-amine.

Molecular Properties

Compound Name6-ethoxy-N-ethyl-N-naphthalen-1-yl-5-nitropyrimidin-4-amine
PubChem CID23484492
Molecular FormulaC18H18N4O3
Molecular Weight338.37 g/mol
Exact Mass338.14
IUPAC Name6-ethoxy-N-ethyl-N-naphthalen-1-yl-5-nitropyrimidin-4-amine
SMILESCCOc1ncnc(N(CC)c2cccc3ccccc23)c1[N+](=O)[O-]
InChIInChI=1S/C18H18N4O3/c1-3-21(15-11-7-9-13-8-5-6-10-14(13)15)17-16(22(23)24)18(25-4-2)20-12-19-17/h5-12H,3-4H2,1-2H3
InChIKeyGXXKKYSZIUNIPU-UHFFFAOYSA-N
XLogP4.09
TPSA81.39 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.37
LogP ≤ 54.09
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'}

Analyze 6-ethoxy-N-ethyl-N-naphthalen-1-yl-5-nitropyrimidin-4-amine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 6-ethoxy-N-ethyl-N-naphthalen-1-yl-5-nitropyrimidin-4-amine?
The IUPAC name of 6-ethoxy-N-ethyl-N-naphthalen-1-yl-5-nitropyrimidin-4-amine (CID 23484492) is 6-ethoxy-N-ethyl-N-naphthalen-1-yl-5-nitropyrimidin-4-amine.
What is the SMILES notation for 6-ethoxy-N-ethyl-N-naphthalen-1-yl-5-nitropyrimidin-4-amine?
The canonical SMILES for 6-ethoxy-N-ethyl-N-naphthalen-1-yl-5-nitropyrimidin-4-amine is CCOc1ncnc(N(CC)c2cccc3ccccc23)c1[N+](=O)[O-].
What is the InChIKey of 6-ethoxy-N-ethyl-N-naphthalen-1-yl-5-nitropyrimidin-4-amine?
The InChIKey is GXXKKYSZIUNIPU-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18N4O3/c1-3-21(15-11-7-9-13-8-5-6-10-14(13)15)17-16(22(23)24)18(25-4-2)20-12-19-17/h5-12H,3-4H2,1-2H3.
What are the key properties of 6-ethoxy-N-ethyl-N-naphthalen-1-yl-5-nitropyrimidin-4-amine?
6-ethoxy-N-ethyl-N-naphthalen-1-yl-5-nitropyrimidin-4-amine has a molecular weight of 338.37 g/mol, XLogP of 4.09, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-ethoxy-N-ethyl-N-naphthalen-1-yl-5-nitropyrimidin-4-amine is sourced from PubChem (CID 23484492), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).