[2-[[2-amino-6-[[2-(methylamino)acetyl]amino]-3-pyridinyl]diazenyl]phenoxy]methyl methyl carbonate

C17H20N6O5 — CID 164909193

IUPAC[2-[[2-amino-6-[[2-(methylamino)acetyl]amino]-3-pyridinyl]diazenyl]phenoxy]methyl methyl carbonate
SMILESCNCC(=O)Nc1ccc(/N=N/c2ccccc2OCOC(=O)OC)c(N)n1
InChIInChI=1S/C17H20N6O5/c1-19-9-15(24)20-14-8-7-12(16(18)21-14)23-22-11-5-3-4-6-13(11)27-10-28-17(25)26-2/h3-8,19H,9-10H2,1-2H3,(H3,18,20,21,24)/b23-22+
InChIKeyPFAAYWUUJJOJDZ-GHVJWSGMSA-N
MW388.38 g/mol
LogP2.36
Rot. Bonds8

About [2-[[2-amino-6-[[2-(methylamino)acetyl]amino]-3-pyridinyl]diazenyl]phenoxy]methyl methyl carbonate

[2-[[2-amino-6-[[2-(methylamino)acetyl]amino]-3-pyridinyl]diazenyl]phenoxy]methyl methyl carbonate (PubChem CID 164909193) has the molecular formula C17H20N6O5 and a molecular weight of 388.38 g/mol. Its IUPAC name is [2-[[2-amino-6-[[2-(methylamino)acetyl]amino]-3-pyridinyl]diazenyl]phenoxy]methyl methyl carbonate.

Molecular Properties

Compound Name[2-[[2-amino-6-[[2-(methylamino)acetyl]amino]-3-pyridinyl]diazenyl]phenoxy]methyl methyl carbonate
PubChem CID164909193
Molecular FormulaC17H20N6O5
Molecular Weight388.38 g/mol
Exact Mass388.15
IUPAC Name[2-[[2-amino-6-[[2-(methylamino)acetyl]amino]-3-pyridinyl]diazenyl]phenoxy]methyl methyl carbonate
SMILESCNCC(=O)Nc1ccc(/N=N/c2ccccc2OCOC(=O)OC)c(N)n1
InChIInChI=1S/C17H20N6O5/c1-19-9-15(24)20-14-8-7-12(16(18)21-14)23-22-11-5-3-4-6-13(11)27-10-28-17(25)26-2/h3-8,19H,9-10H2,1-2H3,(H3,18,20,21,24)/b23-22+
InChIKeyPFAAYWUUJJOJDZ-GHVJWSGMSA-N
XLogP2.36
TPSA149.52 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.38
LogP ≤ 52.36
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [2-[[2-amino-6-[[2-(methylamino)acetyl]amino]-3-pyridinyl]diazenyl]phenoxy]methyl methyl carbonate?
The IUPAC name of [2-[[2-amino-6-[[2-(methylamino)acetyl]amino]-3-pyridinyl]diazenyl]phenoxy]methyl methyl carbonate (CID 164909193) is [2-[[2-amino-6-[[2-(methylamino)acetyl]amino]-3-pyridinyl]diazenyl]phenoxy]methyl methyl carbonate.
What is the SMILES notation for [2-[[2-amino-6-[[2-(methylamino)acetyl]amino]-3-pyridinyl]diazenyl]phenoxy]methyl methyl carbonate?
The canonical SMILES for [2-[[2-amino-6-[[2-(methylamino)acetyl]amino]-3-pyridinyl]diazenyl]phenoxy]methyl methyl carbonate is CNCC(=O)Nc1ccc(/N=N/c2ccccc2OCOC(=O)OC)c(N)n1.
What is the InChIKey of [2-[[2-amino-6-[[2-(methylamino)acetyl]amino]-3-pyridinyl]diazenyl]phenoxy]methyl methyl carbonate?
The InChIKey is PFAAYWUUJJOJDZ-GHVJWSGMSA-N. The full InChI is InChI=1S/C17H20N6O5/c1-19-9-15(24)20-14-8-7-12(16(18)21-14)23-22-11-5-3-4-6-13(11)27-10-28-17(25)26-2/h3-8,19H,9-10H2,1-2H3,(H3,18,20,21,24)/b23-22+.
What are the key properties of [2-[[2-amino-6-[[2-(methylamino)acetyl]amino]-3-pyridinyl]diazenyl]phenoxy]methyl methyl carbonate?
[2-[[2-amino-6-[[2-(methylamino)acetyl]amino]-3-pyridinyl]diazenyl]phenoxy]methyl methyl carbonate has a molecular weight of 388.38 g/mol, XLogP of 2.36, 8 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[[2-amino-6-[[2-(methylamino)acetyl]amino]-3-pyridinyl]diazenyl]phenoxy]methyl methyl carbonate is sourced from PubChem (CID 164909193), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).