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

C18H16F3N5O2 — CID 164613485

IUPAC6-(4-methoxyphenyl)-4-N-methyl-2-N-[4-(trifluoromethoxy)phenyl]-1,3,5-triazine-2,4-diamine
SMILESCNc1nc(Nc2ccc(OC(F)(F)F)cc2)nc(-c2ccc(OC)cc2)n1
InChIInChI=1S/C18H16F3N5O2/c1-22-16-24-15(11-3-7-13(27-2)8-4-11)25-17(26-16)23-12-5-9-14(10-6-12)28-18(19,20)21/h3-10H,1-2H3,(H2,22,23,24,25,26)
InChIKeyMRKBZWPHEVZQHH-UHFFFAOYSA-N
MW391.35 g/mol
LogP4.23
Rot. Bonds6

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

6-(4-methoxyphenyl)-4-N-methyl-2-N-[4-(trifluoromethoxy)phenyl]-1,3,5-triazine-2,4-diamine (PubChem CID 164613485) has the molecular formula C18H16F3N5O2 and a molecular weight of 391.35 g/mol. Its IUPAC name is 6-(4-methoxyphenyl)-4-N-methyl-2-N-[4-(trifluoromethoxy)phenyl]-1,3,5-triazine-2,4-diamine.

Molecular Properties

Compound Name6-(4-methoxyphenyl)-4-N-methyl-2-N-[4-(trifluoromethoxy)phenyl]-1,3,5-triazine-2,4-diamine
PubChem CID164613485
Molecular FormulaC18H16F3N5O2
Molecular Weight391.35 g/mol
Exact Mass391.13
IUPAC Name6-(4-methoxyphenyl)-4-N-methyl-2-N-[4-(trifluoromethoxy)phenyl]-1,3,5-triazine-2,4-diamine
SMILESCNc1nc(Nc2ccc(OC(F)(F)F)cc2)nc(-c2ccc(OC)cc2)n1
InChIInChI=1S/C18H16F3N5O2/c1-22-16-24-15(11-3-7-13(27-2)8-4-11)25-17(26-16)23-12-5-9-14(10-6-12)28-18(19,20)21/h3-10H,1-2H3,(H2,22,23,24,25,26)
InChIKeyMRKBZWPHEVZQHH-UHFFFAOYSA-N
XLogP4.23
TPSA81.19 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.35
LogP ≤ 54.23
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-methyl-2-N-[4-(trifluoromethoxy)phenyl]-1,3,5-triazine-2,4-diamine?
The IUPAC name of 6-(4-methoxyphenyl)-4-N-methyl-2-N-[4-(trifluoromethoxy)phenyl]-1,3,5-triazine-2,4-diamine (CID 164613485) is 6-(4-methoxyphenyl)-4-N-methyl-2-N-[4-(trifluoromethoxy)phenyl]-1,3,5-triazine-2,4-diamine.
What is the SMILES notation for 6-(4-methoxyphenyl)-4-N-methyl-2-N-[4-(trifluoromethoxy)phenyl]-1,3,5-triazine-2,4-diamine?
The canonical SMILES for 6-(4-methoxyphenyl)-4-N-methyl-2-N-[4-(trifluoromethoxy)phenyl]-1,3,5-triazine-2,4-diamine is CNc1nc(Nc2ccc(OC(F)(F)F)cc2)nc(-c2ccc(OC)cc2)n1.
What is the InChIKey of 6-(4-methoxyphenyl)-4-N-methyl-2-N-[4-(trifluoromethoxy)phenyl]-1,3,5-triazine-2,4-diamine?
The InChIKey is MRKBZWPHEVZQHH-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16F3N5O2/c1-22-16-24-15(11-3-7-13(27-2)8-4-11)25-17(26-16)23-12-5-9-14(10-6-12)28-18(19,20)21/h3-10H,1-2H3,(H2,22,23,24,25,26).
What are the key properties of 6-(4-methoxyphenyl)-4-N-methyl-2-N-[4-(trifluoromethoxy)phenyl]-1,3,5-triazine-2,4-diamine?
6-(4-methoxyphenyl)-4-N-methyl-2-N-[4-(trifluoromethoxy)phenyl]-1,3,5-triazine-2,4-diamine has a molecular weight of 391.35 g/mol, XLogP of 4.23, 6 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-methyl-2-N-[4-(trifluoromethoxy)phenyl]-1,3,5-triazine-2,4-diamine is sourced from PubChem (CID 164613485), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).