5-amino-N-methylpyridine-3-carboxamide;5-(methylaminomethyl)pyridin-3-amine;N-methyl-5-nitropyridine-3-carboxamide;5-nitropyridine-3-carboxylic acid

C27H31N11O8 — CID 160630622

IUPAC5-amino-N-methylpyridine-3-carboxamide;5-(methylaminomethyl)pyridin-3-amine;N-methyl-5-nitropyridine-3-carboxamide;5-nitropyridine-3-carboxylic acid
SMILESCNC(=O)c1cncc(N)c1.CNC(=O)c1cncc([N+](=O)[O-])c1.CNCc1cncc(N)c1.O=C(O)c1cncc([N+](=O)[O-])c1
InChIInChI=1S/C7H7N3O3.C7H9N3O.C7H11N3.C6H4N2O4/c1-8-7(11)5-2-6(10(12)13)4-9-3-5;1-9-7(11)5-2-6(8)4-10-3-5;1-9-3-6-2-7(8)5-10-4-6;9-6(10)4-1-5(8(11)12)3-7-2-4/h2-4H,1H3,(H,8,11);2-4H,8H2,1H3,(H,9,11);2,4-5,9H,3,8H2,1H3;1-3H,(H,9,10)
InChIKeyRHWMBJBZHHBNOV-UHFFFAOYSA-N
MW637.61 g/mol
LogP1.44
Rot. Bonds7

About 5-amino-N-methylpyridine-3-carboxamide;5-(methylaminomethyl)pyridin-3-amine;N-methyl-5-nitropyridine-3-carboxamide;5-nitropyridine-3-carboxylic acid

5-amino-N-methylpyridine-3-carboxamide;5-(methylaminomethyl)pyridin-3-amine;N-methyl-5-nitropyridine-3-carboxamide;5-nitropyridine-3-carboxylic acid (PubChem CID 160630622) has the molecular formula C27H31N11O8 and a molecular weight of 637.61 g/mol. Its IUPAC name is 5-amino-N-methylpyridine-3-carboxamide;5-(methylaminomethyl)pyridin-3-amine;N-methyl-5-nitropyridine-3-carboxamide;5-nitropyridine-3-carboxylic acid.

Molecular Properties

Compound Name5-amino-N-methylpyridine-3-carboxamide;5-(methylaminomethyl)pyridin-3-amine;N-methyl-5-nitropyridine-3-carboxamide;5-nitropyridine-3-carboxylic acid
PubChem CID160630622
Molecular FormulaC27H31N11O8
Molecular Weight637.61 g/mol
Exact Mass637.24
IUPAC Name5-amino-N-methylpyridine-3-carboxamide;5-(methylaminomethyl)pyridin-3-amine;N-methyl-5-nitropyridine-3-carboxamide;5-nitropyridine-3-carboxylic acid
SMILESCNC(=O)c1cncc(N)c1.CNC(=O)c1cncc([N+](=O)[O-])c1.CNCc1cncc(N)c1.O=C(O)c1cncc([N+](=O)[O-])c1
InChIInChI=1S/C7H7N3O3.C7H9N3O.C7H11N3.C6H4N2O4/c1-8-7(11)5-2-6(10(12)13)4-9-3-5;1-9-7(11)5-2-6(8)4-10-3-5;1-9-3-6-2-7(8)5-10-4-6;9-6(10)4-1-5(8(11)12)3-7-2-4/h2-4H,1H3,(H,8,11);2-4H,8H2,1H3,(H,9,11);2,4-5,9H,3,8H2,1H3;1-3H,(H,9,10)
InChIKeyRHWMBJBZHHBNOV-UHFFFAOYSA-N
XLogP1.44
TPSA297.41 Ų
H-Bond Donors6
H-Bond Acceptors14
Rotatable Bonds7
Heavy Atoms46
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500637.61
LogP ≤ 51.44
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1014

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-methyl-5-nitropyridine-3-carboxamide
CID 21405292
5-nitropyridin-3-amine;hydrochloride
CID 53408315
N-(2-methoxyethyl)-5-nitropyridine-3-carboxamide
CID 54022575
N-[(4-chlorophenyl)methyl]-5-nitropyridine-3-carboxamide
CID 71400732
4-amino-N-methylbenzamide;N-methyl-4-nitrobenzamide
CID 91087652
5-(aminomethyl)pyridine-3-carboxylic acid;dihydrochloride
CID 139034068
2-[(5-aminopyridine-3-carbonyl)amino]-5-methylbenzoic acid
CID 110488447
N-methyl-5-nitro-N-propylpyridine-3-carboxamide
CID 21405431
N-methyl-3-nitro-4-(pyridin-3-ylmethylamino)benzamide
CID 78969725
5-aminopyridine-3-carboxylate
CID 5081326
2-(5-amino-3-pyridinyl)acetyl fluoride
CID 143433366
2-amino-3-(5-amino-3-pyridinyl)propanoic acid
CID 55283262

Frequently Asked Questions

What is the IUPAC name of 5-amino-N-methylpyridine-3-carboxamide;5-(methylaminomethyl)pyridin-3-amine;N-methyl-5-nitropyridine-3-carboxamide;5-nitropyridine-3-carboxylic acid?
The IUPAC name of 5-amino-N-methylpyridine-3-carboxamide;5-(methylaminomethyl)pyridin-3-amine;N-methyl-5-nitropyridine-3-carboxamide;5-nitropyridine-3-carboxylic acid (CID 160630622) is 5-amino-N-methylpyridine-3-carboxamide;5-(methylaminomethyl)pyridin-3-amine;N-methyl-5-nitropyridine-3-carboxamide;5-nitropyridine-3-carboxylic acid.
What is the SMILES notation for 5-amino-N-methylpyridine-3-carboxamide;5-(methylaminomethyl)pyridin-3-amine;N-methyl-5-nitropyridine-3-carboxamide;5-nitropyridine-3-carboxylic acid?
The canonical SMILES for 5-amino-N-methylpyridine-3-carboxamide;5-(methylaminomethyl)pyridin-3-amine;N-methyl-5-nitropyridine-3-carboxamide;5-nitropyridine-3-carboxylic acid is CNC(=O)c1cncc(N)c1.CNC(=O)c1cncc([N+](=O)[O-])c1.CNCc1cncc(N)c1.O=C(O)c1cncc([N+](=O)[O-])c1.
What is the InChIKey of 5-amino-N-methylpyridine-3-carboxamide;5-(methylaminomethyl)pyridin-3-amine;N-methyl-5-nitropyridine-3-carboxamide;5-nitropyridine-3-carboxylic acid?
The InChIKey is RHWMBJBZHHBNOV-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H7N3O3.C7H9N3O.C7H11N3.C6H4N2O4/c1-8-7(11)5-2-6(10(12)13)4-9-3-5;1-9-7(11)5-2-6(8)4-10-3-5;1-9-3-6-2-7(8)5-10-4-6;9-6(10)4-1-5(8(11)12)3-7-2-4/h2-4H,1H3,(H,8,11);2-4H,8H2,1H3,(H,9,11);2,4-5,9H,3,8H2,1H3;1-3H,(H,9,10).
What are the key properties of 5-amino-N-methylpyridine-3-carboxamide;5-(methylaminomethyl)pyridin-3-amine;N-methyl-5-nitropyridine-3-carboxamide;5-nitropyridine-3-carboxylic acid?
5-amino-N-methylpyridine-3-carboxamide;5-(methylaminomethyl)pyridin-3-amine;N-methyl-5-nitropyridine-3-carboxamide;5-nitropyridine-3-carboxylic acid has a molecular weight of 637.61 g/mol, XLogP of 1.44, 7 rotatable bonds, 6 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for 5-amino-N-methylpyridine-3-carboxamide;5-(methylaminomethyl)pyridin-3-amine;N-methyl-5-nitropyridine-3-carboxamide;5-nitropyridine-3-carboxylic acid is sourced from PubChem (CID 160630622), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).