2-N,4-N-bis(2-nitrophenyl)-6-[(3,5,6-trichloro-2-pyridinyl)oxy]-1,3,5-triazine-2,4-diamine

C20H11Cl3N8O5 — CID 15363627

IUPAC2-N,4-N-bis(2-nitrophenyl)-6-[(3,5,6-trichloro-2-pyridinyl)oxy]-1,3,5-triazine-2,4-diamine
SMILESO=[N+]([O-])c1ccccc1Nc1nc(Nc2ccccc2[N+](=O)[O-])nc(Oc2nc(Cl)c(Cl)cc2Cl)n1
InChIInChI=1S/C20H11Cl3N8O5/c21-10-9-11(22)17(26-16(10)23)36-20-28-18(24-12-5-1-3-7-14(12)30(32)33)27-19(29-20)25-13-6-2-4-8-15(13)31(34)35/h1-9H,(H2,24,25,27,28,29)
InChIKeyJJPSEYGMTLTBRM-UHFFFAOYSA-N
MW549.72 g/mol
LogP6.32
Rot. Bonds8

About 2-N,4-N-bis(2-nitrophenyl)-6-[(3,5,6-trichloro-2-pyridinyl)oxy]-1,3,5-triazine-2,4-diamine

2-N,4-N-bis(2-nitrophenyl)-6-[(3,5,6-trichloro-2-pyridinyl)oxy]-1,3,5-triazine-2,4-diamine (PubChem CID 15363627) has the molecular formula C20H11Cl3N8O5 and a molecular weight of 549.72 g/mol. Its IUPAC name is 2-N,4-N-bis(2-nitrophenyl)-6-[(3,5,6-trichloro-2-pyridinyl)oxy]-1,3,5-triazine-2,4-diamine.

Molecular Properties

Compound Name2-N,4-N-bis(2-nitrophenyl)-6-[(3,5,6-trichloro-2-pyridinyl)oxy]-1,3,5-triazine-2,4-diamine
PubChem CID15363627
Molecular FormulaC20H11Cl3N8O5
Molecular Weight549.72 g/mol
Exact Mass547.99
IUPAC Name2-N,4-N-bis(2-nitrophenyl)-6-[(3,5,6-trichloro-2-pyridinyl)oxy]-1,3,5-triazine-2,4-diamine
SMILESO=[N+]([O-])c1ccccc1Nc1nc(Nc2ccccc2[N+](=O)[O-])nc(Oc2nc(Cl)c(Cl)cc2Cl)n1
InChIInChI=1S/C20H11Cl3N8O5/c21-10-9-11(22)17(26-16(10)23)36-20-28-18(24-12-5-1-3-7-14(12)30(32)33)27-19(29-20)25-13-6-2-4-8-15(13)31(34)35/h1-9H,(H2,24,25,27,28,29)
InChIKeyJJPSEYGMTLTBRM-UHFFFAOYSA-N
XLogP6.32
TPSA171.13 Ų
H-Bond Donors2
H-Bond Acceptors11
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500549.72
LogP ≤ 56.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1011

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'}

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Related Compounds

2,3,5-trichloro-6-(2-fluoro-6-nitrophenoxy)pyridine
CID 102749797
2-(2-bromo-3-nitrophenoxy)-3,5,6-trichloropyridine
CID 102749806
2,3,5-trichloro-6-(5-methyl-2-nitrophenoxy)pyridine
CID 102749610
3-nitro-4-[(3,5,6-trichloro-2-pyridinyl)oxy]benzonitrile
CID 102749640
2,5-dichloro-N-(2-nitrophenyl)pyrimidin-4-amine
CID 142497262
2,3,5-trichloro-6-(2,6-dichloro-4-nitrophenoxy)pyridine
CID 102749646
3-chloro-4-methyl-N-(2-nitrophenyl)aniline
CID 12710588
3-[4,6-bis(2-nitroanilino)-1,3,5-triazin-2-yl]-2-(2-nitrophenyl)-1,3-thiazolidin-4-one
CID 155538785
N-(2-nitrophenyl)quinolin-2-amine
CID 54688542
N-(2-nitrophenyl)pyridin-4-amine
CID 2784609
3,6-dichloro-N-(2-nitrophenyl)pyridine-2-carboxamide
CID 60651008
2-chloro-4-(2-nitroanilino)benzoic acid
CID 61399202

Frequently Asked Questions

What is the IUPAC name of 2-N,4-N-bis(2-nitrophenyl)-6-[(3,5,6-trichloro-2-pyridinyl)oxy]-1,3,5-triazine-2,4-diamine?
The IUPAC name of 2-N,4-N-bis(2-nitrophenyl)-6-[(3,5,6-trichloro-2-pyridinyl)oxy]-1,3,5-triazine-2,4-diamine (CID 15363627) is 2-N,4-N-bis(2-nitrophenyl)-6-[(3,5,6-trichloro-2-pyridinyl)oxy]-1,3,5-triazine-2,4-diamine.
What is the SMILES notation for 2-N,4-N-bis(2-nitrophenyl)-6-[(3,5,6-trichloro-2-pyridinyl)oxy]-1,3,5-triazine-2,4-diamine?
The canonical SMILES for 2-N,4-N-bis(2-nitrophenyl)-6-[(3,5,6-trichloro-2-pyridinyl)oxy]-1,3,5-triazine-2,4-diamine is O=[N+]([O-])c1ccccc1Nc1nc(Nc2ccccc2[N+](=O)[O-])nc(Oc2nc(Cl)c(Cl)cc2Cl)n1.
What is the InChIKey of 2-N,4-N-bis(2-nitrophenyl)-6-[(3,5,6-trichloro-2-pyridinyl)oxy]-1,3,5-triazine-2,4-diamine?
The InChIKey is JJPSEYGMTLTBRM-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H11Cl3N8O5/c21-10-9-11(22)17(26-16(10)23)36-20-28-18(24-12-5-1-3-7-14(12)30(32)33)27-19(29-20)25-13-6-2-4-8-15(13)31(34)35/h1-9H,(H2,24,25,27,28,29).
What are the key properties of 2-N,4-N-bis(2-nitrophenyl)-6-[(3,5,6-trichloro-2-pyridinyl)oxy]-1,3,5-triazine-2,4-diamine?
2-N,4-N-bis(2-nitrophenyl)-6-[(3,5,6-trichloro-2-pyridinyl)oxy]-1,3,5-triazine-2,4-diamine has a molecular weight of 549.72 g/mol, XLogP of 6.32, 8 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 2-N,4-N-bis(2-nitrophenyl)-6-[(3,5,6-trichloro-2-pyridinyl)oxy]-1,3,5-triazine-2,4-diamine is sourced from PubChem (CID 15363627), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).