2-N-[(4,5-dimethylthiophen-2-yl)methyl]-6-N-methyl-3-nitropyridine-2,6-diamine

C13H16N4O2S — CID 80842747

IUPAC2-N-[(4,5-dimethylthiophen-2-yl)methyl]-6-N-methyl-3-nitropyridine-2,6-diamine
SMILESCNc1ccc([N+](=O)[O-])c(NCc2cc(C)c(C)s2)n1
InChIInChI=1S/C13H16N4O2S/c1-8-6-10(20-9(8)2)7-15-13-11(17(18)19)4-5-12(14-3)16-13/h4-6H,7H2,1-3H3,(H2,14,15,16)
InChIKeyKLKSKQBAWFTHAA-UHFFFAOYSA-N
MW292.36 g/mol
LogP3.32
Rot. Bonds5

About 2-N-[(4,5-dimethylthiophen-2-yl)methyl]-6-N-methyl-3-nitropyridine-2,6-diamine

2-N-[(4,5-dimethylthiophen-2-yl)methyl]-6-N-methyl-3-nitropyridine-2,6-diamine (PubChem CID 80842747) has the molecular formula C13H16N4O2S and a molecular weight of 292.36 g/mol. Its IUPAC name is 2-N-[(4,5-dimethylthiophen-2-yl)methyl]-6-N-methyl-3-nitropyridine-2,6-diamine.

Molecular Properties

Compound Name2-N-[(4,5-dimethylthiophen-2-yl)methyl]-6-N-methyl-3-nitropyridine-2,6-diamine
PubChem CID80842747
Molecular FormulaC13H16N4O2S
Molecular Weight292.36 g/mol
Exact Mass292.10
IUPAC Name2-N-[(4,5-dimethylthiophen-2-yl)methyl]-6-N-methyl-3-nitropyridine-2,6-diamine
SMILESCNc1ccc([N+](=O)[O-])c(NCc2cc(C)c(C)s2)n1
InChIInChI=1S/C13H16N4O2S/c1-8-6-10(20-9(8)2)7-15-13-11(17(18)19)4-5-12(14-3)16-13/h4-6H,7H2,1-3H3,(H2,14,15,16)
InChIKeyKLKSKQBAWFTHAA-UHFFFAOYSA-N
XLogP3.32
TPSA80.09 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.36
LogP ≤ 53.32
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

N-[(4,5-dimethylthiophen-2-yl)methyl]-6-hydrazinyl-3-nitropyridin-2-amine
CID 80931129
6-[(4,5-dimethylthiophen-2-yl)methylamino]-5-nitropyridine-2-carboxylic acid
CID 114404236
2-N-[(2,4-difluorophenyl)methyl]-6-N-methyl-3-nitropyridine-2,6-diamine
CID 80796839
N-[(4,5-dimethylthiophen-2-yl)methyl]-3-nitropyridin-4-amine
CID 65245868
6-N-methyl-2-N-(3-methylsulfonylpropyl)-3-nitropyridine-2,6-diamine
CID 80811993
3-[(4,5-dimethylthiophen-2-yl)methylamino]-4-nitrobenzoic acid
CID 82769414
6-N-methyl-2-N-[(1-methylpyrazol-4-yl)methyl]-3-nitropyridine-2,6-diamine
CID 80816559
2-N-(2-cyclopropylethyl)-6-N-methyl-3-nitropyridine-2,6-diamine
CID 80846872
5-chloro-N-[(4,5-dimethylthiophen-2-yl)methyl]-2-methyl-4-nitroaniline
CID 115555969
6-hydrazinyl-N-[(3-methylthiophen-2-yl)methyl]-3-nitropyridin-2-amine
CID 80927069
6-chloro-N-[(4,5-dimethylthiophen-2-yl)methyl]-5-nitropyrimidin-4-amine
CID 65245310
2-N-[(2-methyl-1,3-thiazol-5-yl)methyl]-3-nitropyridine-2,6-diamine
CID 80808195

Frequently Asked Questions

What is the IUPAC name of 2-N-[(4,5-dimethylthiophen-2-yl)methyl]-6-N-methyl-3-nitropyridine-2,6-diamine?
The IUPAC name of 2-N-[(4,5-dimethylthiophen-2-yl)methyl]-6-N-methyl-3-nitropyridine-2,6-diamine (CID 80842747) is 2-N-[(4,5-dimethylthiophen-2-yl)methyl]-6-N-methyl-3-nitropyridine-2,6-diamine.
What is the SMILES notation for 2-N-[(4,5-dimethylthiophen-2-yl)methyl]-6-N-methyl-3-nitropyridine-2,6-diamine?
The canonical SMILES for 2-N-[(4,5-dimethylthiophen-2-yl)methyl]-6-N-methyl-3-nitropyridine-2,6-diamine is CNc1ccc([N+](=O)[O-])c(NCc2cc(C)c(C)s2)n1.
What is the InChIKey of 2-N-[(4,5-dimethylthiophen-2-yl)methyl]-6-N-methyl-3-nitropyridine-2,6-diamine?
The InChIKey is KLKSKQBAWFTHAA-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16N4O2S/c1-8-6-10(20-9(8)2)7-15-13-11(17(18)19)4-5-12(14-3)16-13/h4-6H,7H2,1-3H3,(H2,14,15,16).
What are the key properties of 2-N-[(4,5-dimethylthiophen-2-yl)methyl]-6-N-methyl-3-nitropyridine-2,6-diamine?
2-N-[(4,5-dimethylthiophen-2-yl)methyl]-6-N-methyl-3-nitropyridine-2,6-diamine has a molecular weight of 292.36 g/mol, XLogP of 3.32, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-N-[(4,5-dimethylthiophen-2-yl)methyl]-6-N-methyl-3-nitropyridine-2,6-diamine is sourced from PubChem (CID 80842747), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).