2,4-bis(3,5-dimethylphenoxy)-6-methoxy-1,3,5-triazine

C40H42N6O6 — CID 139194322

IUPAC2,4-bis(3,5-dimethylphenoxy)-6-methoxy-1,3,5-triazine
SMILESCOc1nc(Oc2cc(C)cc(C)c2)nc(Oc2cc(C)cc(C)c2)n1.COc1nc(Oc2cc(C)cc(C)c2)nc(Oc2cc(C)cc(C)c2)n1
InChIInChI=1S/2C20H21N3O3/c2*1-12-6-13(2)9-16(8-12)25-19-21-18(24-5)22-20(23-19)26-17-10-14(3)7-15(4)11-17/h2*6-11H,1-5H3
InChIKeyMCTXPFPPMXKCAW-UHFFFAOYSA-N
MW702.81 g/mol
LogP9.40
Rot. Bonds10

About 2,4-bis(3,5-dimethylphenoxy)-6-methoxy-1,3,5-triazine

2,4-bis(3,5-dimethylphenoxy)-6-methoxy-1,3,5-triazine (PubChem CID 139194322) has the molecular formula C40H42N6O6 and a molecular weight of 702.81 g/mol. Its IUPAC name is 2,4-bis(3,5-dimethylphenoxy)-6-methoxy-1,3,5-triazine.

Molecular Properties

Compound Name2,4-bis(3,5-dimethylphenoxy)-6-methoxy-1,3,5-triazine
PubChem CID139194322
Molecular FormulaC40H42N6O6
Molecular Weight702.81 g/mol
Exact Mass702.32
IUPAC Name2,4-bis(3,5-dimethylphenoxy)-6-methoxy-1,3,5-triazine
SMILESCOc1nc(Oc2cc(C)cc(C)c2)nc(Oc2cc(C)cc(C)c2)n1.COc1nc(Oc2cc(C)cc(C)c2)nc(Oc2cc(C)cc(C)c2)n1
InChIInChI=1S/2C20H21N3O3/c2*1-12-6-13(2)9-16(8-12)25-19-21-18(24-5)22-20(23-19)26-17-10-14(3)7-15(4)11-17/h2*6-11H,1-5H3
InChIKeyMCTXPFPPMXKCAW-UHFFFAOYSA-N
XLogP9.40
TPSA132.72 Ų
H-Bond Donors
H-Bond Acceptors12
Rotatable Bonds10
Heavy Atoms52
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500702.81
LogP ≤ 59.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1012

Analyze 2,4-bis(3,5-dimethylphenoxy)-6-methoxy-1,3,5-triazine 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 2,4-bis(3,5-dimethylphenoxy)-6-methoxy-1,3,5-triazine?
The IUPAC name of 2,4-bis(3,5-dimethylphenoxy)-6-methoxy-1,3,5-triazine (CID 139194322) is 2,4-bis(3,5-dimethylphenoxy)-6-methoxy-1,3,5-triazine.
What is the SMILES notation for 2,4-bis(3,5-dimethylphenoxy)-6-methoxy-1,3,5-triazine?
The canonical SMILES for 2,4-bis(3,5-dimethylphenoxy)-6-methoxy-1,3,5-triazine is COc1nc(Oc2cc(C)cc(C)c2)nc(Oc2cc(C)cc(C)c2)n1.COc1nc(Oc2cc(C)cc(C)c2)nc(Oc2cc(C)cc(C)c2)n1.
What is the InChIKey of 2,4-bis(3,5-dimethylphenoxy)-6-methoxy-1,3,5-triazine?
The InChIKey is MCTXPFPPMXKCAW-UHFFFAOYSA-N. The full InChI is InChI=1S/2C20H21N3O3/c2*1-12-6-13(2)9-16(8-12)25-19-21-18(24-5)22-20(23-19)26-17-10-14(3)7-15(4)11-17/h2*6-11H,1-5H3.
What are the key properties of 2,4-bis(3,5-dimethylphenoxy)-6-methoxy-1,3,5-triazine?
2,4-bis(3,5-dimethylphenoxy)-6-methoxy-1,3,5-triazine has a molecular weight of 702.81 g/mol, XLogP of 9.40, 10 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 2,4-bis(3,5-dimethylphenoxy)-6-methoxy-1,3,5-triazine is sourced from PubChem (CID 139194322), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).