4-N-[3,4-bis(2-methoxyethoxy)phenyl]-2-N-(3-fluoro-4-methylphenyl)-1,3,5-triazine-2,4-diamine

C22H26FN5O4 — CID 23536382

IUPAC4-N-[3,4-bis(2-methoxyethoxy)phenyl]-2-N-(3-fluoro-4-methylphenyl)-1,3,5-triazine-2,4-diamine
SMILESCOCCOc1ccc(Nc2ncnc(Nc3ccc(C)c(F)c3)n2)cc1OCCOC
InChIInChI=1S/C22H26FN5O4/c1-15-4-5-16(12-18(15)23)26-21-24-14-25-22(28-21)27-17-6-7-19(31-10-8-29-2)20(13-17)32-11-9-30-3/h4-7,12-14H,8-11H2,1-3H3,(H2,24,25,26,27,28)
InChIKeyFHPCKFWTZIZJQS-UHFFFAOYSA-N
MW443.48 g/mol
LogP3.86
Rot. Bonds12

About 4-N-[3,4-bis(2-methoxyethoxy)phenyl]-2-N-(3-fluoro-4-methylphenyl)-1,3,5-triazine-2,4-diamine

4-N-[3,4-bis(2-methoxyethoxy)phenyl]-2-N-(3-fluoro-4-methylphenyl)-1,3,5-triazine-2,4-diamine (PubChem CID 23536382) has the molecular formula C22H26FN5O4 and a molecular weight of 443.48 g/mol. Its IUPAC name is 4-N-[3,4-bis(2-methoxyethoxy)phenyl]-2-N-(3-fluoro-4-methylphenyl)-1,3,5-triazine-2,4-diamine.

Molecular Properties

Compound Name4-N-[3,4-bis(2-methoxyethoxy)phenyl]-2-N-(3-fluoro-4-methylphenyl)-1,3,5-triazine-2,4-diamine
PubChem CID23536382
Molecular FormulaC22H26FN5O4
Molecular Weight443.48 g/mol
Exact Mass443.20
IUPAC Name4-N-[3,4-bis(2-methoxyethoxy)phenyl]-2-N-(3-fluoro-4-methylphenyl)-1,3,5-triazine-2,4-diamine
SMILESCOCCOc1ccc(Nc2ncnc(Nc3ccc(C)c(F)c3)n2)cc1OCCOC
InChIInChI=1S/C22H26FN5O4/c1-15-4-5-16(12-18(15)23)26-21-24-14-25-22(28-21)27-17-6-7-19(31-10-8-29-2)20(13-17)32-11-9-30-3/h4-7,12-14H,8-11H2,1-3H3,(H2,24,25,26,27,28)
InChIKeyFHPCKFWTZIZJQS-UHFFFAOYSA-N
XLogP3.86
TPSA99.65 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds12
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.48
LogP ≤ 53.86
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-N-[3,4-bis(2-methoxyethoxy)phenyl]-2-N-(3-fluoro-4-methylphenyl)-1,3,5-triazine-2,4-diamine?
The IUPAC name of 4-N-[3,4-bis(2-methoxyethoxy)phenyl]-2-N-(3-fluoro-4-methylphenyl)-1,3,5-triazine-2,4-diamine (CID 23536382) is 4-N-[3,4-bis(2-methoxyethoxy)phenyl]-2-N-(3-fluoro-4-methylphenyl)-1,3,5-triazine-2,4-diamine.
What is the SMILES notation for 4-N-[3,4-bis(2-methoxyethoxy)phenyl]-2-N-(3-fluoro-4-methylphenyl)-1,3,5-triazine-2,4-diamine?
The canonical SMILES for 4-N-[3,4-bis(2-methoxyethoxy)phenyl]-2-N-(3-fluoro-4-methylphenyl)-1,3,5-triazine-2,4-diamine is COCCOc1ccc(Nc2ncnc(Nc3ccc(C)c(F)c3)n2)cc1OCCOC.
What is the InChIKey of 4-N-[3,4-bis(2-methoxyethoxy)phenyl]-2-N-(3-fluoro-4-methylphenyl)-1,3,5-triazine-2,4-diamine?
The InChIKey is FHPCKFWTZIZJQS-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26FN5O4/c1-15-4-5-16(12-18(15)23)26-21-24-14-25-22(28-21)27-17-6-7-19(31-10-8-29-2)20(13-17)32-11-9-30-3/h4-7,12-14H,8-11H2,1-3H3,(H2,24,25,26,27,28).
What are the key properties of 4-N-[3,4-bis(2-methoxyethoxy)phenyl]-2-N-(3-fluoro-4-methylphenyl)-1,3,5-triazine-2,4-diamine?
4-N-[3,4-bis(2-methoxyethoxy)phenyl]-2-N-(3-fluoro-4-methylphenyl)-1,3,5-triazine-2,4-diamine has a molecular weight of 443.48 g/mol, XLogP of 3.86, 12 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 4-N-[3,4-bis(2-methoxyethoxy)phenyl]-2-N-(3-fluoro-4-methylphenyl)-1,3,5-triazine-2,4-diamine is sourced from PubChem (CID 23536382), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).