[2,6-diamino-5-[(4-methylphenyl)diazenyl]-3-pyridinyl] butanoate

C16H19N5O2 — CID 174260211

IUPAC[2,6-diamino-5-[(4-methylphenyl)diazenyl]-3-pyridinyl] butanoate
SMILESCCCC(=O)Oc1cc(/N=N/c2ccc(C)cc2)c(N)nc1N
InChIInChI=1S/C16H19N5O2/c1-3-4-14(22)23-13-9-12(15(17)19-16(13)18)21-20-11-7-5-10(2)6-8-11/h5-9H,3-4H2,1-2H3,(H4,17,18,19)/b21-20+
InChIKeyNRAQOQLCLFQQGW-QZQOTICOSA-N
MW313.36 g/mol
LogP3.68
Rot. Bonds5

About [2,6-diamino-5-[(4-methylphenyl)diazenyl]-3-pyridinyl] butanoate

[2,6-diamino-5-[(4-methylphenyl)diazenyl]-3-pyridinyl] butanoate (PubChem CID 174260211) has the molecular formula C16H19N5O2 and a molecular weight of 313.36 g/mol. Its IUPAC name is [2,6-diamino-5-[(4-methylphenyl)diazenyl]-3-pyridinyl] butanoate.

Molecular Properties

Compound Name[2,6-diamino-5-[(4-methylphenyl)diazenyl]-3-pyridinyl] butanoate
PubChem CID174260211
Molecular FormulaC16H19N5O2
Molecular Weight313.36 g/mol
Exact Mass313.15
IUPAC Name[2,6-diamino-5-[(4-methylphenyl)diazenyl]-3-pyridinyl] butanoate
SMILESCCCC(=O)Oc1cc(/N=N/c2ccc(C)cc2)c(N)nc1N
InChIInChI=1S/C16H19N5O2/c1-3-4-14(22)23-13-9-12(15(17)19-16(13)18)21-20-11-7-5-10(2)6-8-11/h5-9H,3-4H2,1-2H3,(H4,17,18,19)/b21-20+
InChIKeyNRAQOQLCLFQQGW-QZQOTICOSA-N
XLogP3.68
TPSA115.95 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.36
LogP ≤ 53.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}

Analyze [2,6-diamino-5-[(4-methylphenyl)diazenyl]-3-pyridinyl] butanoate 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 [2,6-diamino-5-[(4-methylphenyl)diazenyl]-3-pyridinyl] butanoate?
The IUPAC name of [2,6-diamino-5-[(4-methylphenyl)diazenyl]-3-pyridinyl] butanoate (CID 174260211) is [2,6-diamino-5-[(4-methylphenyl)diazenyl]-3-pyridinyl] butanoate.
What is the SMILES notation for [2,6-diamino-5-[(4-methylphenyl)diazenyl]-3-pyridinyl] butanoate?
The canonical SMILES for [2,6-diamino-5-[(4-methylphenyl)diazenyl]-3-pyridinyl] butanoate is CCCC(=O)Oc1cc(/N=N/c2ccc(C)cc2)c(N)nc1N.
What is the InChIKey of [2,6-diamino-5-[(4-methylphenyl)diazenyl]-3-pyridinyl] butanoate?
The InChIKey is NRAQOQLCLFQQGW-QZQOTICOSA-N. The full InChI is InChI=1S/C16H19N5O2/c1-3-4-14(22)23-13-9-12(15(17)19-16(13)18)21-20-11-7-5-10(2)6-8-11/h5-9H,3-4H2,1-2H3,(H4,17,18,19)/b21-20+.
What are the key properties of [2,6-diamino-5-[(4-methylphenyl)diazenyl]-3-pyridinyl] butanoate?
[2,6-diamino-5-[(4-methylphenyl)diazenyl]-3-pyridinyl] butanoate has a molecular weight of 313.36 g/mol, XLogP of 3.68, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2,6-diamino-5-[(4-methylphenyl)diazenyl]-3-pyridinyl] butanoate is sourced from PubChem (CID 174260211), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).