N-[2-(1H-imidazol-5-yl)ethyl]-4-methyl-5-nitropyridin-2-amine

C11H13N5O2 — CID 79175854

IUPACN-[2-(1H-imidazol-5-yl)ethyl]-4-methyl-5-nitropyridin-2-amine
SMILESCc1cc(NCCc2cnc[nH]2)ncc1[N+](=O)[O-]
InChIInChI=1S/C11H13N5O2/c1-8-4-11(14-6-10(8)16(17)18)13-3-2-9-5-12-7-15-9/h4-7H,2-3H2,1H3,(H,12,15)(H,13,14)
InChIKeyDTDXHQMRENBQCM-UHFFFAOYSA-N
MW247.26 g/mol
LogP1.68
Rot. Bonds5

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

N-[2-(1H-imidazol-5-yl)ethyl]-4-methyl-5-nitropyridin-2-amine (PubChem CID 79175854) has the molecular formula C11H13N5O2 and a molecular weight of 247.26 g/mol. Its IUPAC name is N-[2-(1H-imidazol-5-yl)ethyl]-4-methyl-5-nitropyridin-2-amine.

Molecular Properties

Compound NameN-[2-(1H-imidazol-5-yl)ethyl]-4-methyl-5-nitropyridin-2-amine
PubChem CID79175854
Molecular FormulaC11H13N5O2
Molecular Weight247.26 g/mol
Exact Mass247.11
IUPAC NameN-[2-(1H-imidazol-5-yl)ethyl]-4-methyl-5-nitropyridin-2-amine
SMILESCc1cc(NCCc2cnc[nH]2)ncc1[N+](=O)[O-]
InChIInChI=1S/C11H13N5O2/c1-8-4-11(14-6-10(8)16(17)18)13-3-2-9-5-12-7-15-9/h4-7H,2-3H2,1H3,(H,12,15)(H,13,14)
InChIKeyDTDXHQMRENBQCM-UHFFFAOYSA-N
XLogP1.68
TPSA96.74 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.26
LogP ≤ 51.68
H-Bond Donors ≤ 52
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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Related Compounds

4-methyl-N-[3-(5-methyl-1H-pyrazol-4-yl)propyl]-5-nitropyridin-2-amine
CID 79176492
5-[(4-methyl-5-nitro-2-pyridinyl)amino]pentan-1-ol
CID 107302588
N-ethyl-N'-(4-methyl-5-nitro-2-pyridinyl)propane-1,3-diamine
CID 79176524
N-[2-(1H-imidazol-5-yl)ethyl]-3-nitropyridin-4-amine
CID 65232136
2-[2-[(4-methyl-5-nitro-2-pyridinyl)amino]ethoxy]acetic acid
CID 79457851
N-[2-(1H-imidazol-5-yl)ethyl]-3-methoxy-4-nitroaniline
CID 65231944
4-methyl-N-[2-(4-methylpiperidin-1-yl)ethyl]-5-nitropyridin-2-amine
CID 79173443
4-methyl-N-[3-(2-methylphenoxy)propyl]-5-nitropyridin-2-amine
CID 133329317
2-bromo-N-(1H-imidazol-5-ylmethyl)-5-methyl-4-nitroaniline
CID 114048079
N-(3-imidazol-1-ylpropyl)-4-methyl-5-nitropyridin-2-amine
CID 79173030
N-(2-methoxy-2-methylpropyl)-4-methyl-5-nitropyridin-2-amine
CID 115669177
4-methyl-N-(2-methylbutyl)-5-nitropyridin-2-amine
CID 79176219

Frequently Asked Questions

What is the IUPAC name of N-[2-(1H-imidazol-5-yl)ethyl]-4-methyl-5-nitropyridin-2-amine?
The IUPAC name of N-[2-(1H-imidazol-5-yl)ethyl]-4-methyl-5-nitropyridin-2-amine (CID 79175854) is N-[2-(1H-imidazol-5-yl)ethyl]-4-methyl-5-nitropyridin-2-amine.
What is the SMILES notation for N-[2-(1H-imidazol-5-yl)ethyl]-4-methyl-5-nitropyridin-2-amine?
The canonical SMILES for N-[2-(1H-imidazol-5-yl)ethyl]-4-methyl-5-nitropyridin-2-amine is Cc1cc(NCCc2cnc[nH]2)ncc1[N+](=O)[O-].
What is the InChIKey of N-[2-(1H-imidazol-5-yl)ethyl]-4-methyl-5-nitropyridin-2-amine?
The InChIKey is DTDXHQMRENBQCM-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13N5O2/c1-8-4-11(14-6-10(8)16(17)18)13-3-2-9-5-12-7-15-9/h4-7H,2-3H2,1H3,(H,12,15)(H,13,14).
What are the key properties of N-[2-(1H-imidazol-5-yl)ethyl]-4-methyl-5-nitropyridin-2-amine?
N-[2-(1H-imidazol-5-yl)ethyl]-4-methyl-5-nitropyridin-2-amine has a molecular weight of 247.26 g/mol, XLogP of 1.68, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(1H-imidazol-5-yl)ethyl]-4-methyl-5-nitropyridin-2-amine is sourced from PubChem (CID 79175854), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).