ethyl N-[2-amino-6-(methylamino)-3-nitro-4-pyridinyl]-N-benzylcarbamate;methanamine

C17H24N6O4 — CID 160966999

IUPACethyl N-[2-amino-6-(methylamino)-3-nitro-4-pyridinyl]-N-benzylcarbamate;methanamine
SMILESCCOC(=O)N(Cc1ccccc1)c1cc(NC)nc(N)c1[N+](=O)[O-].CN
InChIInChI=1S/C16H19N5O4.CH5N/c1-3-25-16(22)20(10-11-7-5-4-6-8-11)12-9-13(18-2)19-15(17)14(12)21(23)24;1-2/h4-9H,3,10H2,1-2H3,(H3,17,18,19);2H2,1H3
InChIKeySXTGCNRITITACT-UHFFFAOYSA-N
MW376.42 g/mol
LogP2.35
Rot. Bonds6

About ethyl N-[2-amino-6-(methylamino)-3-nitro-4-pyridinyl]-N-benzylcarbamate;methanamine

ethyl N-[2-amino-6-(methylamino)-3-nitro-4-pyridinyl]-N-benzylcarbamate;methanamine (PubChem CID 160966999) has the molecular formula C17H24N6O4 and a molecular weight of 376.42 g/mol. Its IUPAC name is ethyl N-[2-amino-6-(methylamino)-3-nitro-4-pyridinyl]-N-benzylcarbamate;methanamine.

Molecular Properties

Compound Nameethyl N-[2-amino-6-(methylamino)-3-nitro-4-pyridinyl]-N-benzylcarbamate;methanamine
PubChem CID160966999
Molecular FormulaC17H24N6O4
Molecular Weight376.42 g/mol
Exact Mass376.19
IUPAC Nameethyl N-[2-amino-6-(methylamino)-3-nitro-4-pyridinyl]-N-benzylcarbamate;methanamine
SMILESCCOC(=O)N(Cc1ccccc1)c1cc(NC)nc(N)c1[N+](=O)[O-].CN
InChIInChI=1S/C16H19N5O4.CH5N/c1-3-25-16(22)20(10-11-7-5-4-6-8-11)12-9-13(18-2)19-15(17)14(12)21(23)24;1-2/h4-9H,3,10H2,1-2H3,(H3,17,18,19);2H2,1H3
InChIKeySXTGCNRITITACT-UHFFFAOYSA-N
XLogP2.35
TPSA149.64 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.42
LogP ≤ 52.35
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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

ethyl N-(2-amino-6-bromo-3-nitro-4-pyridinyl)-N-benzylcarbamate
CID 86614485
ethyl N-[2-amino-3-nitro-6-(trifluoromethyl)-4-pyridinyl]-N-benzylcarbamate
CID 67454545
ethyl N-[2-amino-3-nitro-6-(triazol-1-yl)-4-pyridinyl]-N-benzylcarbamate
CID 58948146
ethyl N-(2-amino-6-bromo-3-nitro-4-pyridinyl)-N-[[4-(diethoxyphosphorylmethyl)phenyl]methyl]carbamate
CID 86667762
ethyl N-(2-amino-6-bromo-3-nitro-4-pyridinyl)-N-[[6-(trifluoromethyl)-3-pyridinyl]methyl]carbamate
CID 86614486
ethyl N-[2-amino-6-(but-3-enoxymethyl)-3-nitro-4-pyridinyl]-N-[(3-prop-2-enylphenyl)methyl]carbamate
CID 163833570
ethyl N-[6-amino-4-[amino(benzhydryl)amino]-5-nitro-2-pyridinyl]carbamate
CID 59312488
ethyl N-[6-amino-4-[[(E)-benzylideneamino]-methylamino]-5-nitro-2-pyridinyl]carbamate
CID 14530472
ethyl N-[6-amino-4-[amino(methyl)amino]-5-nitro-2-pyridinyl]carbamate
CID 14530471
ethyl N-[2-amino-3-nitro-6-(oxan-4-ylmethoxy)-4-pyridinyl]-N-[[4-[4-(pyrrolidin-1-ylmethyl)phenyl]phenyl]methyl]carbamate
CID 58234539
ethyl N-(6-amino-2-methylsulfanyl-5-nitropyrimidin-4-yl)-N-[[3-[tert-butyl(dimethyl)silyl]oxyphenyl]methyl]carbamate
CID 123631307
ethyl N-(2-aminophenyl)-N-[[4-(2-cyanophenyl)phenyl]methyl]carbamate
CID 141278476

Frequently Asked Questions

What is the IUPAC name of ethyl N-[2-amino-6-(methylamino)-3-nitro-4-pyridinyl]-N-benzylcarbamate;methanamine?
The IUPAC name of ethyl N-[2-amino-6-(methylamino)-3-nitro-4-pyridinyl]-N-benzylcarbamate;methanamine (CID 160966999) is ethyl N-[2-amino-6-(methylamino)-3-nitro-4-pyridinyl]-N-benzylcarbamate;methanamine.
What is the SMILES notation for ethyl N-[2-amino-6-(methylamino)-3-nitro-4-pyridinyl]-N-benzylcarbamate;methanamine?
The canonical SMILES for ethyl N-[2-amino-6-(methylamino)-3-nitro-4-pyridinyl]-N-benzylcarbamate;methanamine is CCOC(=O)N(Cc1ccccc1)c1cc(NC)nc(N)c1[N+](=O)[O-].CN.
What is the InChIKey of ethyl N-[2-amino-6-(methylamino)-3-nitro-4-pyridinyl]-N-benzylcarbamate;methanamine?
The InChIKey is SXTGCNRITITACT-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19N5O4.CH5N/c1-3-25-16(22)20(10-11-7-5-4-6-8-11)12-9-13(18-2)19-15(17)14(12)21(23)24;1-2/h4-9H,3,10H2,1-2H3,(H3,17,18,19);2H2,1H3.
What are the key properties of ethyl N-[2-amino-6-(methylamino)-3-nitro-4-pyridinyl]-N-benzylcarbamate;methanamine?
ethyl N-[2-amino-6-(methylamino)-3-nitro-4-pyridinyl]-N-benzylcarbamate;methanamine has a molecular weight of 376.42 g/mol, XLogP of 2.35, 6 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl N-[2-amino-6-(methylamino)-3-nitro-4-pyridinyl]-N-benzylcarbamate;methanamine is sourced from PubChem (CID 160966999), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).