4-N-(2-methyl-2-prop-2-enoxypropyl)-2-N-phenyl-6-[6-(trifluoromethyl)-2-pyridinyl]-1,3,5-triazine-2,4-diamine

C22H23F3N6O — CID 162660595

IUPAC4-N-(2-methyl-2-prop-2-enoxypropyl)-2-N-phenyl-6-[6-(trifluoromethyl)-2-pyridinyl]-1,3,5-triazine-2,4-diamine
SMILESC=CCOC(C)(C)CNc1nc(Nc2ccccc2)nc(-c2cccc(C(F)(F)F)n2)n1
InChIInChI=1S/C22H23F3N6O/c1-4-13-32-21(2,3)14-26-19-29-18(16-11-8-12-17(28-16)22(23,24)25)30-20(31-19)27-15-9-6-5-7-10-15/h4-12H,1,13-14H2,2-3H3,(H2,26,27,29,30,31)
InChIKeyWVHBTMZMTSRPOP-UHFFFAOYSA-N
MW444.46 g/mol
LogP5.09
Rot. Bonds9

About 4-N-(2-methyl-2-prop-2-enoxypropyl)-2-N-phenyl-6-[6-(trifluoromethyl)-2-pyridinyl]-1,3,5-triazine-2,4-diamine

4-N-(2-methyl-2-prop-2-enoxypropyl)-2-N-phenyl-6-[6-(trifluoromethyl)-2-pyridinyl]-1,3,5-triazine-2,4-diamine (PubChem CID 162660595) has the molecular formula C22H23F3N6O and a molecular weight of 444.46 g/mol. Its IUPAC name is 4-N-(2-methyl-2-prop-2-enoxypropyl)-2-N-phenyl-6-[6-(trifluoromethyl)-2-pyridinyl]-1,3,5-triazine-2,4-diamine.

Molecular Properties

Compound Name4-N-(2-methyl-2-prop-2-enoxypropyl)-2-N-phenyl-6-[6-(trifluoromethyl)-2-pyridinyl]-1,3,5-triazine-2,4-diamine
PubChem CID162660595
Molecular FormulaC22H23F3N6O
Molecular Weight444.46 g/mol
Exact Mass444.19
IUPAC Name4-N-(2-methyl-2-prop-2-enoxypropyl)-2-N-phenyl-6-[6-(trifluoromethyl)-2-pyridinyl]-1,3,5-triazine-2,4-diamine
SMILESC=CCOC(C)(C)CNc1nc(Nc2ccccc2)nc(-c2cccc(C(F)(F)F)n2)n1
InChIInChI=1S/C22H23F3N6O/c1-4-13-32-21(2,3)14-26-19-29-18(16-11-8-12-17(28-16)22(23,24)25)30-20(31-19)27-15-9-6-5-7-10-15/h4-12H,1,13-14H2,2-3H3,(H2,26,27,29,30,31)
InChIKeyWVHBTMZMTSRPOP-UHFFFAOYSA-N
XLogP5.09
TPSA84.85 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500444.46
LogP ≤ 55.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-N-(2-methyl-2-prop-2-enoxypropyl)-2-N-phenyl-6-[6-(trifluoromethyl)-2-pyridinyl]-1,3,5-triazine-2,4-diamine?
The IUPAC name of 4-N-(2-methyl-2-prop-2-enoxypropyl)-2-N-phenyl-6-[6-(trifluoromethyl)-2-pyridinyl]-1,3,5-triazine-2,4-diamine (CID 162660595) is 4-N-(2-methyl-2-prop-2-enoxypropyl)-2-N-phenyl-6-[6-(trifluoromethyl)-2-pyridinyl]-1,3,5-triazine-2,4-diamine.
What is the SMILES notation for 4-N-(2-methyl-2-prop-2-enoxypropyl)-2-N-phenyl-6-[6-(trifluoromethyl)-2-pyridinyl]-1,3,5-triazine-2,4-diamine?
The canonical SMILES for 4-N-(2-methyl-2-prop-2-enoxypropyl)-2-N-phenyl-6-[6-(trifluoromethyl)-2-pyridinyl]-1,3,5-triazine-2,4-diamine is C=CCOC(C)(C)CNc1nc(Nc2ccccc2)nc(-c2cccc(C(F)(F)F)n2)n1.
What is the InChIKey of 4-N-(2-methyl-2-prop-2-enoxypropyl)-2-N-phenyl-6-[6-(trifluoromethyl)-2-pyridinyl]-1,3,5-triazine-2,4-diamine?
The InChIKey is WVHBTMZMTSRPOP-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23F3N6O/c1-4-13-32-21(2,3)14-26-19-29-18(16-11-8-12-17(28-16)22(23,24)25)30-20(31-19)27-15-9-6-5-7-10-15/h4-12H,1,13-14H2,2-3H3,(H2,26,27,29,30,31).
What are the key properties of 4-N-(2-methyl-2-prop-2-enoxypropyl)-2-N-phenyl-6-[6-(trifluoromethyl)-2-pyridinyl]-1,3,5-triazine-2,4-diamine?
4-N-(2-methyl-2-prop-2-enoxypropyl)-2-N-phenyl-6-[6-(trifluoromethyl)-2-pyridinyl]-1,3,5-triazine-2,4-diamine has a molecular weight of 444.46 g/mol, XLogP of 5.09, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-N-(2-methyl-2-prop-2-enoxypropyl)-2-N-phenyl-6-[6-(trifluoromethyl)-2-pyridinyl]-1,3,5-triazine-2,4-diamine is sourced from PubChem (CID 162660595), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).