4,6-dichloro-N-[(E)-(4-methoxyphenyl)methylideneamino]-1,3,5-triazin-2-amine

C11H9Cl2N5O — CID 72708747

IUPAC4,6-dichloro-N-[(E)-(4-methoxyphenyl)methylideneamino]-1,3,5-triazin-2-amine
SMILESCOc1ccc(/C=N/Nc2nc(Cl)nc(Cl)n2)cc1
InChIInChI=1S/C11H9Cl2N5O/c1-19-8-4-2-7(3-5-8)6-14-18-11-16-9(12)15-10(13)17-11/h2-6H,1H3,(H,15,16,17,18)/b14-6+
InChIKeyXEVRADHINDLUNT-MKMNVTDBSA-N
MW298.13 g/mol
LogP2.63
Rot. Bonds4

About 4,6-dichloro-N-[(E)-(4-methoxyphenyl)methylideneamino]-1,3,5-triazin-2-amine

4,6-dichloro-N-[(E)-(4-methoxyphenyl)methylideneamino]-1,3,5-triazin-2-amine (PubChem CID 72708747) has the molecular formula C11H9Cl2N5O and a molecular weight of 298.13 g/mol. Its IUPAC name is 4,6-dichloro-N-[(E)-(4-methoxyphenyl)methylideneamino]-1,3,5-triazin-2-amine.

Molecular Properties

Compound Name4,6-dichloro-N-[(E)-(4-methoxyphenyl)methylideneamino]-1,3,5-triazin-2-amine
PubChem CID72708747
Molecular FormulaC11H9Cl2N5O
Molecular Weight298.13 g/mol
Exact Mass297.02
IUPAC Name4,6-dichloro-N-[(E)-(4-methoxyphenyl)methylideneamino]-1,3,5-triazin-2-amine
SMILESCOc1ccc(/C=N/Nc2nc(Cl)nc(Cl)n2)cc1
InChIInChI=1S/C11H9Cl2N5O/c1-19-8-4-2-7(3-5-8)6-14-18-11-16-9(12)15-10(13)17-11/h2-6H,1H3,(H,15,16,17,18)/b14-6+
InChIKeyXEVRADHINDLUNT-MKMNVTDBSA-N
XLogP2.63
TPSA72.29 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.13
LogP ≤ 52.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4,6-dichloro-N-[(E)-(4-methoxyphenyl)methylideneamino]-1,3,5-triazin-2-amine?
The IUPAC name of 4,6-dichloro-N-[(E)-(4-methoxyphenyl)methylideneamino]-1,3,5-triazin-2-amine (CID 72708747) is 4,6-dichloro-N-[(E)-(4-methoxyphenyl)methylideneamino]-1,3,5-triazin-2-amine.
What is the SMILES notation for 4,6-dichloro-N-[(E)-(4-methoxyphenyl)methylideneamino]-1,3,5-triazin-2-amine?
The canonical SMILES for 4,6-dichloro-N-[(E)-(4-methoxyphenyl)methylideneamino]-1,3,5-triazin-2-amine is COc1ccc(/C=N/Nc2nc(Cl)nc(Cl)n2)cc1.
What is the InChIKey of 4,6-dichloro-N-[(E)-(4-methoxyphenyl)methylideneamino]-1,3,5-triazin-2-amine?
The InChIKey is XEVRADHINDLUNT-MKMNVTDBSA-N. The full InChI is InChI=1S/C11H9Cl2N5O/c1-19-8-4-2-7(3-5-8)6-14-18-11-16-9(12)15-10(13)17-11/h2-6H,1H3,(H,15,16,17,18)/b14-6+.
What are the key properties of 4,6-dichloro-N-[(E)-(4-methoxyphenyl)methylideneamino]-1,3,5-triazin-2-amine?
4,6-dichloro-N-[(E)-(4-methoxyphenyl)methylideneamino]-1,3,5-triazin-2-amine has a molecular weight of 298.13 g/mol, XLogP of 2.63, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4,6-dichloro-N-[(E)-(4-methoxyphenyl)methylideneamino]-1,3,5-triazin-2-amine is sourced from PubChem (CID 72708747), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).