6-(4-methoxyphenyl)-4-N-propyl-2-N-[4-(trifluoromethoxy)phenyl]-1,3,5-triazine-2,4-diamine

C20H20F3N5O2 — CID 164614135

IUPAC6-(4-methoxyphenyl)-4-N-propyl-2-N-[4-(trifluoromethoxy)phenyl]-1,3,5-triazine-2,4-diamine
SMILESCCCNc1nc(Nc2ccc(OC(F)(F)F)cc2)nc(-c2ccc(OC)cc2)n1
InChIInChI=1S/C20H20F3N5O2/c1-3-12-24-18-26-17(13-4-8-15(29-2)9-5-13)27-19(28-18)25-14-6-10-16(11-7-14)30-20(21,22)23/h4-11H,3,12H2,1-2H3,(H2,24,25,26,27,28)
InChIKeyYLUCURSPJMXWMR-UHFFFAOYSA-N
MW419.41 g/mol
LogP5.01
Rot. Bonds8

About 6-(4-methoxyphenyl)-4-N-propyl-2-N-[4-(trifluoromethoxy)phenyl]-1,3,5-triazine-2,4-diamine

6-(4-methoxyphenyl)-4-N-propyl-2-N-[4-(trifluoromethoxy)phenyl]-1,3,5-triazine-2,4-diamine (PubChem CID 164614135) has the molecular formula C20H20F3N5O2 and a molecular weight of 419.41 g/mol. Its IUPAC name is 6-(4-methoxyphenyl)-4-N-propyl-2-N-[4-(trifluoromethoxy)phenyl]-1,3,5-triazine-2,4-diamine.

Molecular Properties

Compound Name6-(4-methoxyphenyl)-4-N-propyl-2-N-[4-(trifluoromethoxy)phenyl]-1,3,5-triazine-2,4-diamine
PubChem CID164614135
Molecular FormulaC20H20F3N5O2
Molecular Weight419.41 g/mol
Exact Mass419.16
IUPAC Name6-(4-methoxyphenyl)-4-N-propyl-2-N-[4-(trifluoromethoxy)phenyl]-1,3,5-triazine-2,4-diamine
SMILESCCCNc1nc(Nc2ccc(OC(F)(F)F)cc2)nc(-c2ccc(OC)cc2)n1
InChIInChI=1S/C20H20F3N5O2/c1-3-12-24-18-26-17(13-4-8-15(29-2)9-5-13)27-19(28-18)25-14-6-10-16(11-7-14)30-20(21,22)23/h4-11H,3,12H2,1-2H3,(H2,24,25,26,27,28)
InChIKeyYLUCURSPJMXWMR-UHFFFAOYSA-N
XLogP5.01
TPSA81.19 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500419.41
LogP ≤ 55.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 6-(4-methoxyphenyl)-4-N-propyl-2-N-[4-(trifluoromethoxy)phenyl]-1,3,5-triazine-2,4-diamine?
The IUPAC name of 6-(4-methoxyphenyl)-4-N-propyl-2-N-[4-(trifluoromethoxy)phenyl]-1,3,5-triazine-2,4-diamine (CID 164614135) is 6-(4-methoxyphenyl)-4-N-propyl-2-N-[4-(trifluoromethoxy)phenyl]-1,3,5-triazine-2,4-diamine.
What is the SMILES notation for 6-(4-methoxyphenyl)-4-N-propyl-2-N-[4-(trifluoromethoxy)phenyl]-1,3,5-triazine-2,4-diamine?
The canonical SMILES for 6-(4-methoxyphenyl)-4-N-propyl-2-N-[4-(trifluoromethoxy)phenyl]-1,3,5-triazine-2,4-diamine is CCCNc1nc(Nc2ccc(OC(F)(F)F)cc2)nc(-c2ccc(OC)cc2)n1.
What is the InChIKey of 6-(4-methoxyphenyl)-4-N-propyl-2-N-[4-(trifluoromethoxy)phenyl]-1,3,5-triazine-2,4-diamine?
The InChIKey is YLUCURSPJMXWMR-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20F3N5O2/c1-3-12-24-18-26-17(13-4-8-15(29-2)9-5-13)27-19(28-18)25-14-6-10-16(11-7-14)30-20(21,22)23/h4-11H,3,12H2,1-2H3,(H2,24,25,26,27,28).
What are the key properties of 6-(4-methoxyphenyl)-4-N-propyl-2-N-[4-(trifluoromethoxy)phenyl]-1,3,5-triazine-2,4-diamine?
6-(4-methoxyphenyl)-4-N-propyl-2-N-[4-(trifluoromethoxy)phenyl]-1,3,5-triazine-2,4-diamine has a molecular weight of 419.41 g/mol, XLogP of 5.01, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(4-methoxyphenyl)-4-N-propyl-2-N-[4-(trifluoromethoxy)phenyl]-1,3,5-triazine-2,4-diamine is sourced from PubChem (CID 164614135), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).