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'}

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Related Compounds

2-chloro-N-(1H-imidazol-2-ylmethyl)-5-nitropyrimidin-4-amine
CID 106195263
2-chloro-N-[(4-fluorophenyl)methyl]-5-nitropyrimidin-4-amine
CID 101423547
4-fluoro-N-[2-(1H-imidazol-2-yl)ethyl]-2-nitroaniline
CID 114449288
2-[3-[(2-chloro-5-nitropyrimidin-4-yl)amino]propoxy]ethanol
CID 106311255
tert-butyl N-[2-[(2-chloro-5-nitropyrimidin-4-yl)amino]ethyl]carbamate
CID 88992170
ethyl 3-[(2-chloro-5-nitropyrimidin-4-yl)amino]propanoate
CID 114043263
2-chloro-5-nitro-N-(2-thiomorpholin-4-ylethyl)pyrimidin-4-amine
CID 106326663
3-chloro-N-[2-(1H-imidazol-2-yl)ethyl]-5,6-dimethylpyrazin-2-amine
CID 106196800
3-[(2-chloro-5-nitropyrimidin-4-yl)amino]-2,2-dimethylpropanamide
CID 106279542
2-chloro-N-(cyclohexylmethyl)-5-nitropyrimidin-4-amine
CID 86691694
2-chloro-N-[2-(4-methylpiperidin-1-yl)ethyl]-5-nitropyrimidin-4-amine
CID 106193947
2-chloro-N-[(1-cyclopropylcyclopropyl)methyl]-5-nitropyrimidin-4-amine
CID 114096267

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).