methyl 2-[(6-amino-5-nitro-2-pyridinyl)amino]-4-methylpentanoate

C12H18N4O4 — CID 79826081

IUPACmethyl 2-[(6-amino-5-nitro-2-pyridinyl)amino]-4-methylpentanoate
SMILESCOC(=O)C(CC(C)C)Nc1ccc([N+](=O)[O-])c(N)n1
InChIInChI=1S/C12H18N4O4/c1-7(2)6-8(12(17)20-3)14-10-5-4-9(16(18)19)11(13)15-10/h4-5,7-8H,6H2,1-3H3,(H3,13,14,15)
InChIKeyQAIFSBMURMLJRE-UHFFFAOYSA-N
MW282.30 g/mol
LogP1.57
Rot. Bonds6

About methyl 2-[(6-amino-5-nitro-2-pyridinyl)amino]-4-methylpentanoate

methyl 2-[(6-amino-5-nitro-2-pyridinyl)amino]-4-methylpentanoate (PubChem CID 79826081) has the molecular formula C12H18N4O4 and a molecular weight of 282.30 g/mol. Its IUPAC name is methyl 2-[(6-amino-5-nitro-2-pyridinyl)amino]-4-methylpentanoate.

Molecular Properties

Compound Namemethyl 2-[(6-amino-5-nitro-2-pyridinyl)amino]-4-methylpentanoate
PubChem CID79826081
Molecular FormulaC12H18N4O4
Molecular Weight282.30 g/mol
Exact Mass282.13
IUPAC Namemethyl 2-[(6-amino-5-nitro-2-pyridinyl)amino]-4-methylpentanoate
SMILESCOC(=O)C(CC(C)C)Nc1ccc([N+](=O)[O-])c(N)n1
InChIInChI=1S/C12H18N4O4/c1-7(2)6-8(12(17)20-3)14-10-5-4-9(16(18)19)11(13)15-10/h4-5,7-8H,6H2,1-3H3,(H3,13,14,15)
InChIKeyQAIFSBMURMLJRE-UHFFFAOYSA-N
XLogP1.57
TPSA120.38 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.30
LogP ≤ 51.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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-[(6-amino-5-nitro-2-pyridinyl)amino]-4-methoxybutanoic acid
CID 79827232
2-[(6-amino-5-nitro-2-pyridinyl)amino]-3-methylbutanamide
CID 114176414
methyl 3-[(6-amino-5-nitro-2-pyridinyl)-methylamino]-2-methylpropanoate
CID 79815567
methyl 2-(3-iodo-4-nitroanilino)-4-methylpentanoate
CID 106493211
methyl 3-[(6-amino-5-nitro-2-pyridinyl)sulfanyl]-2-methylpropanoate
CID 79828136
2-[(6-amino-5-nitro-2-pyridinyl)amino]butan-1-ol
CID 79827629
4-[(6-amino-5-nitro-2-pyridinyl)amino]-3-methylbutanoic acid
CID 81066215
6-N-heptan-2-yl-3-nitropyridine-2,6-diamine
CID 79825693
1-[(6-amino-5-nitro-2-pyridinyl)amino]-3-methoxypropan-2-ol
CID 79815785
6-N-(1-methylsulfanylbutan-2-yl)-3-nitropyridine-2,6-diamine
CID 113494870
6-N-(1-cyclopentylethyl)-3-nitropyridine-2,6-diamine
CID 79815469
methyl (2S)-4-methyl-2-[(2-methyl-3-nitrobenzoyl)amino]pentanoate
CID 7299498

Frequently Asked Questions

What is the IUPAC name of methyl 2-[(6-amino-5-nitro-2-pyridinyl)amino]-4-methylpentanoate?
The IUPAC name of methyl 2-[(6-amino-5-nitro-2-pyridinyl)amino]-4-methylpentanoate (CID 79826081) is methyl 2-[(6-amino-5-nitro-2-pyridinyl)amino]-4-methylpentanoate.
What is the SMILES notation for methyl 2-[(6-amino-5-nitro-2-pyridinyl)amino]-4-methylpentanoate?
The canonical SMILES for methyl 2-[(6-amino-5-nitro-2-pyridinyl)amino]-4-methylpentanoate is COC(=O)C(CC(C)C)Nc1ccc([N+](=O)[O-])c(N)n1.
What is the InChIKey of methyl 2-[(6-amino-5-nitro-2-pyridinyl)amino]-4-methylpentanoate?
The InChIKey is QAIFSBMURMLJRE-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18N4O4/c1-7(2)6-8(12(17)20-3)14-10-5-4-9(16(18)19)11(13)15-10/h4-5,7-8H,6H2,1-3H3,(H3,13,14,15).
What are the key properties of methyl 2-[(6-amino-5-nitro-2-pyridinyl)amino]-4-methylpentanoate?
methyl 2-[(6-amino-5-nitro-2-pyridinyl)amino]-4-methylpentanoate has a molecular weight of 282.30 g/mol, XLogP of 1.57, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[(6-amino-5-nitro-2-pyridinyl)amino]-4-methylpentanoate is sourced from PubChem (CID 79826081), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).