2-chloro-N-[2-(1H-imidazol-2-yl)ethyl]-5-nitropyrimidin-4-amine

C9H9ClN6O2 — CID 114156888

IUPAC2-chloro-N-[2-(1H-imidazol-2-yl)ethyl]-5-nitropyrimidin-4-amine
SMILESO=[N+]([O-])c1cnc(Cl)nc1NCCc1ncc[nH]1
InChIInChI=1S/C9H9ClN6O2/c10-9-14-5-6(16(17)18)8(15-9)13-2-1-7-11-3-4-12-7/h3-5H,1-2H2,(H,11,12)(H,13,14,15)
InChIKeyLMMYFZYEBWHBIR-UHFFFAOYSA-N
MW268.66 g/mol
LogP1.42
Rot. Bonds5

About 2-chloro-N-[2-(1H-imidazol-2-yl)ethyl]-5-nitropyrimidin-4-amine

2-chloro-N-[2-(1H-imidazol-2-yl)ethyl]-5-nitropyrimidin-4-amine (PubChem CID 114156888) has the molecular formula C9H9ClN6O2 and a molecular weight of 268.66 g/mol. Its IUPAC name is 2-chloro-N-[2-(1H-imidazol-2-yl)ethyl]-5-nitropyrimidin-4-amine.

Molecular Properties

Compound Name2-chloro-N-[2-(1H-imidazol-2-yl)ethyl]-5-nitropyrimidin-4-amine
PubChem CID114156888
Molecular FormulaC9H9ClN6O2
Molecular Weight268.66 g/mol
Exact Mass268.05
IUPAC Name2-chloro-N-[2-(1H-imidazol-2-yl)ethyl]-5-nitropyrimidin-4-amine
SMILESO=[N+]([O-])c1cnc(Cl)nc1NCCc1ncc[nH]1
InChIInChI=1S/C9H9ClN6O2/c10-9-14-5-6(16(17)18)8(15-9)13-2-1-7-11-3-4-12-7/h3-5H,1-2H2,(H,11,12)(H,13,14,15)
InChIKeyLMMYFZYEBWHBIR-UHFFFAOYSA-N
XLogP1.42
TPSA109.63 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.66
LogP ≤ 51.42
H-Bond Donors ≤ 52
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 2-chloro-N-[2-(1H-imidazol-2-yl)ethyl]-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 2-chloro-N-[2-(1H-imidazol-2-yl)ethyl]-5-nitropyrimidin-4-amine?
The IUPAC name of 2-chloro-N-[2-(1H-imidazol-2-yl)ethyl]-5-nitropyrimidin-4-amine (CID 114156888) is 2-chloro-N-[2-(1H-imidazol-2-yl)ethyl]-5-nitropyrimidin-4-amine.
What is the SMILES notation for 2-chloro-N-[2-(1H-imidazol-2-yl)ethyl]-5-nitropyrimidin-4-amine?
The canonical SMILES for 2-chloro-N-[2-(1H-imidazol-2-yl)ethyl]-5-nitropyrimidin-4-amine is O=[N+]([O-])c1cnc(Cl)nc1NCCc1ncc[nH]1.
What is the InChIKey of 2-chloro-N-[2-(1H-imidazol-2-yl)ethyl]-5-nitropyrimidin-4-amine?
The InChIKey is LMMYFZYEBWHBIR-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H9ClN6O2/c10-9-14-5-6(16(17)18)8(15-9)13-2-1-7-11-3-4-12-7/h3-5H,1-2H2,(H,11,12)(H,13,14,15).
What are the key properties of 2-chloro-N-[2-(1H-imidazol-2-yl)ethyl]-5-nitropyrimidin-4-amine?
2-chloro-N-[2-(1H-imidazol-2-yl)ethyl]-5-nitropyrimidin-4-amine has a molecular weight of 268.66 g/mol, XLogP of 1.42, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-N-[2-(1H-imidazol-2-yl)ethyl]-5-nitropyrimidin-4-amine is sourced from PubChem (CID 114156888), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).