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

C14H13BrClN5O4 — CID 58234605

IUPACethyl N-(2-amino-6-chloro-3-nitro-4-pyridinyl)-N-[(6-bromo-3-pyridinyl)methyl]carbamate
SMILESCCOC(=O)N(Cc1ccc(Br)nc1)c1cc(Cl)nc(N)c1[N+](=O)[O-]
InChIInChI=1S/C14H13BrClN5O4/c1-2-25-14(22)20(7-8-3-4-10(15)18-6-8)9-5-11(16)19-13(17)12(9)21(23)24/h3-6H,2,7H2,1H3,(H2,17,19)
InChIKeyDLTWMQGZINNTIG-UHFFFAOYSA-N
MW430.65 g/mol
LogP3.55
Rot. Bonds5

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

ethyl N-(2-amino-6-chloro-3-nitro-4-pyridinyl)-N-[(6-bromo-3-pyridinyl)methyl]carbamate (PubChem CID 58234605) has the molecular formula C14H13BrClN5O4 and a molecular weight of 430.65 g/mol. Its IUPAC name is ethyl N-(2-amino-6-chloro-3-nitro-4-pyridinyl)-N-[(6-bromo-3-pyridinyl)methyl]carbamate.

Molecular Properties

Compound Nameethyl N-(2-amino-6-chloro-3-nitro-4-pyridinyl)-N-[(6-bromo-3-pyridinyl)methyl]carbamate
PubChem CID58234605
Molecular FormulaC14H13BrClN5O4
Molecular Weight430.65 g/mol
Exact Mass428.98
IUPAC Nameethyl N-(2-amino-6-chloro-3-nitro-4-pyridinyl)-N-[(6-bromo-3-pyridinyl)methyl]carbamate
SMILESCCOC(=O)N(Cc1ccc(Br)nc1)c1cc(Cl)nc(N)c1[N+](=O)[O-]
InChIInChI=1S/C14H13BrClN5O4/c1-2-25-14(22)20(7-8-3-4-10(15)18-6-8)9-5-11(16)19-13(17)12(9)21(23)24/h3-6H,2,7H2,1H3,(H2,17,19)
InChIKeyDLTWMQGZINNTIG-UHFFFAOYSA-N
XLogP3.55
TPSA124.48 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.65
LogP ≤ 53.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze ethyl N-(2-amino-6-chloro-3-nitro-4-pyridinyl)-N-[(6-bromo-3-pyridinyl)methyl]carbamate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of ethyl N-(2-amino-6-chloro-3-nitro-4-pyridinyl)-N-[(6-bromo-3-pyridinyl)methyl]carbamate?
The IUPAC name of ethyl N-(2-amino-6-chloro-3-nitro-4-pyridinyl)-N-[(6-bromo-3-pyridinyl)methyl]carbamate (CID 58234605) is ethyl N-(2-amino-6-chloro-3-nitro-4-pyridinyl)-N-[(6-bromo-3-pyridinyl)methyl]carbamate.
What is the SMILES notation for ethyl N-(2-amino-6-chloro-3-nitro-4-pyridinyl)-N-[(6-bromo-3-pyridinyl)methyl]carbamate?
The canonical SMILES for ethyl N-(2-amino-6-chloro-3-nitro-4-pyridinyl)-N-[(6-bromo-3-pyridinyl)methyl]carbamate is CCOC(=O)N(Cc1ccc(Br)nc1)c1cc(Cl)nc(N)c1[N+](=O)[O-].
What is the InChIKey of ethyl N-(2-amino-6-chloro-3-nitro-4-pyridinyl)-N-[(6-bromo-3-pyridinyl)methyl]carbamate?
The InChIKey is DLTWMQGZINNTIG-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13BrClN5O4/c1-2-25-14(22)20(7-8-3-4-10(15)18-6-8)9-5-11(16)19-13(17)12(9)21(23)24/h3-6H,2,7H2,1H3,(H2,17,19).
What are the key properties of ethyl N-(2-amino-6-chloro-3-nitro-4-pyridinyl)-N-[(6-bromo-3-pyridinyl)methyl]carbamate?
ethyl N-(2-amino-6-chloro-3-nitro-4-pyridinyl)-N-[(6-bromo-3-pyridinyl)methyl]carbamate has a molecular weight of 430.65 g/mol, XLogP of 3.55, 5 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-chloro-3-nitro-4-pyridinyl)-N-[(6-bromo-3-pyridinyl)methyl]carbamate is sourced from PubChem (CID 58234605), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).