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

C22H17Cl3N6O — CID 15363628

IUPAC2-N,4-N-bis(2-methylphenyl)-6-[(3,5,6-trichloro-2-pyridinyl)oxy]-1,3,5-triazine-2,4-diamine
SMILESCc1ccccc1Nc1nc(Nc2ccccc2C)nc(Oc2nc(Cl)c(Cl)cc2Cl)n1
InChIInChI=1S/C22H17Cl3N6O/c1-12-7-3-5-9-16(12)26-20-29-21(27-17-10-6-4-8-13(17)2)31-22(30-20)32-19-15(24)11-14(23)18(25)28-19/h3-11H,1-2H3,(H2,26,27,29,30,31)
InChIKeySERQJSCJXMEGHG-UHFFFAOYSA-N
MW487.78 g/mol
LogP7.12
Rot. Bonds6

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

2-N,4-N-bis(2-methylphenyl)-6-[(3,5,6-trichloro-2-pyridinyl)oxy]-1,3,5-triazine-2,4-diamine (PubChem CID 15363628) has the molecular formula C22H17Cl3N6O and a molecular weight of 487.78 g/mol. Its IUPAC name is 2-N,4-N-bis(2-methylphenyl)-6-[(3,5,6-trichloro-2-pyridinyl)oxy]-1,3,5-triazine-2,4-diamine.

Molecular Properties

Compound Name2-N,4-N-bis(2-methylphenyl)-6-[(3,5,6-trichloro-2-pyridinyl)oxy]-1,3,5-triazine-2,4-diamine
PubChem CID15363628
Molecular FormulaC22H17Cl3N6O
Molecular Weight487.78 g/mol
Exact Mass486.05
IUPAC Name2-N,4-N-bis(2-methylphenyl)-6-[(3,5,6-trichloro-2-pyridinyl)oxy]-1,3,5-triazine-2,4-diamine
SMILESCc1ccccc1Nc1nc(Nc2ccccc2C)nc(Oc2nc(Cl)c(Cl)cc2Cl)n1
InChIInChI=1S/C22H17Cl3N6O/c1-12-7-3-5-9-16(12)26-20-29-21(27-17-10-6-4-8-13(17)2)31-22(30-20)32-19-15(24)11-14(23)18(25)28-19/h3-11H,1-2H3,(H2,26,27,29,30,31)
InChIKeySERQJSCJXMEGHG-UHFFFAOYSA-N
XLogP7.12
TPSA84.85 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500487.78
LogP ≤ 57.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-N,4-N-bis(2-methylphenyl)-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-methylphenyl)-6-[(3,5,6-trichloro-2-pyridinyl)oxy]-1,3,5-triazine-2,4-diamine (CID 15363628) is 2-N,4-N-bis(2-methylphenyl)-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-methylphenyl)-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-methylphenyl)-6-[(3,5,6-trichloro-2-pyridinyl)oxy]-1,3,5-triazine-2,4-diamine is Cc1ccccc1Nc1nc(Nc2ccccc2C)nc(Oc2nc(Cl)c(Cl)cc2Cl)n1.
What is the InChIKey of 2-N,4-N-bis(2-methylphenyl)-6-[(3,5,6-trichloro-2-pyridinyl)oxy]-1,3,5-triazine-2,4-diamine?
The InChIKey is SERQJSCJXMEGHG-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H17Cl3N6O/c1-12-7-3-5-9-16(12)26-20-29-21(27-17-10-6-4-8-13(17)2)31-22(30-20)32-19-15(24)11-14(23)18(25)28-19/h3-11H,1-2H3,(H2,26,27,29,30,31).
What are the key properties of 2-N,4-N-bis(2-methylphenyl)-6-[(3,5,6-trichloro-2-pyridinyl)oxy]-1,3,5-triazine-2,4-diamine?
2-N,4-N-bis(2-methylphenyl)-6-[(3,5,6-trichloro-2-pyridinyl)oxy]-1,3,5-triazine-2,4-diamine has a molecular weight of 487.78 g/mol, XLogP of 7.12, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-N,4-N-bis(2-methylphenyl)-6-[(3,5,6-trichloro-2-pyridinyl)oxy]-1,3,5-triazine-2,4-diamine is sourced from PubChem (CID 15363628), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).