ethyl N-(2-amino-6-ethenyl-3-nitro-4-pyridinyl)-N-[(6-methyl-3-pyridinyl)methyl]carbamate

C17H19N5O4 — CID 67457433

IUPACethyl N-(2-amino-6-ethenyl-3-nitro-4-pyridinyl)-N-[(6-methyl-3-pyridinyl)methyl]carbamate
SMILESC=Cc1cc(N(Cc2ccc(C)nc2)C(=O)OCC)c([N+](=O)[O-])c(N)n1
InChIInChI=1S/C17H19N5O4/c1-4-13-8-14(15(22(24)25)16(18)20-13)21(17(23)26-5-2)10-12-7-6-11(3)19-9-12/h4,6-9H,1,5,10H2,2-3H3,(H2,18,20)
InChIKeyBGVURXWODHFVAS-UHFFFAOYSA-N
MW357.37 g/mol
LogP3.08
Rot. Bonds6

About ethyl N-(2-amino-6-ethenyl-3-nitro-4-pyridinyl)-N-[(6-methyl-3-pyridinyl)methyl]carbamate

ethyl N-(2-amino-6-ethenyl-3-nitro-4-pyridinyl)-N-[(6-methyl-3-pyridinyl)methyl]carbamate (PubChem CID 67457433) has the molecular formula C17H19N5O4 and a molecular weight of 357.37 g/mol. Its IUPAC name is ethyl N-(2-amino-6-ethenyl-3-nitro-4-pyridinyl)-N-[(6-methyl-3-pyridinyl)methyl]carbamate.

Molecular Properties

Compound Nameethyl N-(2-amino-6-ethenyl-3-nitro-4-pyridinyl)-N-[(6-methyl-3-pyridinyl)methyl]carbamate
PubChem CID67457433
Molecular FormulaC17H19N5O4
Molecular Weight357.37 g/mol
Exact Mass357.14
IUPAC Nameethyl N-(2-amino-6-ethenyl-3-nitro-4-pyridinyl)-N-[(6-methyl-3-pyridinyl)methyl]carbamate
SMILESC=Cc1cc(N(Cc2ccc(C)nc2)C(=O)OCC)c([N+](=O)[O-])c(N)n1
InChIInChI=1S/C17H19N5O4/c1-4-13-8-14(15(22(24)25)16(18)20-13)21(17(23)26-5-2)10-12-7-6-11(3)19-9-12/h4,6-9H,1,5,10H2,2-3H3,(H2,18,20)
InChIKeyBGVURXWODHFVAS-UHFFFAOYSA-N
XLogP3.08
TPSA124.48 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.37
LogP ≤ 53.08
H-Bond Donors ≤ 51
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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Frequently Asked Questions

What is the IUPAC name of ethyl N-(2-amino-6-ethenyl-3-nitro-4-pyridinyl)-N-[(6-methyl-3-pyridinyl)methyl]carbamate?
The IUPAC name of ethyl N-(2-amino-6-ethenyl-3-nitro-4-pyridinyl)-N-[(6-methyl-3-pyridinyl)methyl]carbamate (CID 67457433) is ethyl N-(2-amino-6-ethenyl-3-nitro-4-pyridinyl)-N-[(6-methyl-3-pyridinyl)methyl]carbamate.
What is the SMILES notation for ethyl N-(2-amino-6-ethenyl-3-nitro-4-pyridinyl)-N-[(6-methyl-3-pyridinyl)methyl]carbamate?
The canonical SMILES for ethyl N-(2-amino-6-ethenyl-3-nitro-4-pyridinyl)-N-[(6-methyl-3-pyridinyl)methyl]carbamate is C=Cc1cc(N(Cc2ccc(C)nc2)C(=O)OCC)c([N+](=O)[O-])c(N)n1.
What is the InChIKey of ethyl N-(2-amino-6-ethenyl-3-nitro-4-pyridinyl)-N-[(6-methyl-3-pyridinyl)methyl]carbamate?
The InChIKey is BGVURXWODHFVAS-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19N5O4/c1-4-13-8-14(15(22(24)25)16(18)20-13)21(17(23)26-5-2)10-12-7-6-11(3)19-9-12/h4,6-9H,1,5,10H2,2-3H3,(H2,18,20).
What are the key properties of ethyl N-(2-amino-6-ethenyl-3-nitro-4-pyridinyl)-N-[(6-methyl-3-pyridinyl)methyl]carbamate?
ethyl N-(2-amino-6-ethenyl-3-nitro-4-pyridinyl)-N-[(6-methyl-3-pyridinyl)methyl]carbamate has a molecular weight of 357.37 g/mol, XLogP of 3.08, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl N-(2-amino-6-ethenyl-3-nitro-4-pyridinyl)-N-[(6-methyl-3-pyridinyl)methyl]carbamate is sourced from PubChem (CID 67457433), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).