2-N-(1-methylcyclobutyl)-4-N-[2-(trifluoromethyl)-4-pyridinyl]-6-[6-(trifluoromethyl)-2-pyridinyl]-1,3,5-triazine-2,4-diamine

C20H17F6N7 — CID 161264106

IUPAC2-N-(1-methylcyclobutyl)-4-N-[2-(trifluoromethyl)-4-pyridinyl]-6-[6-(trifluoromethyl)-2-pyridinyl]-1,3,5-triazine-2,4-diamine
SMILESCC1(Nc2nc(Nc3ccnc(C(F)(F)F)c3)nc(-c3cccc(C(F)(F)F)n3)n2)CCC1
InChIInChI=1S/C20H17F6N7/c1-18(7-3-8-18)33-17-31-15(12-4-2-5-13(29-12)19(21,22)23)30-16(32-17)28-11-6-9-27-14(10-11)20(24,25)26/h2,4-6,9-10H,3,7-8H2,1H3,(H2,27,28,30,31,32,33)
InChIKeyPSZIZLFQSNPDJZ-UHFFFAOYSA-N
MW469.39 g/mol
LogP5.46
Rot. Bonds5

About 2-N-(1-methylcyclobutyl)-4-N-[2-(trifluoromethyl)-4-pyridinyl]-6-[6-(trifluoromethyl)-2-pyridinyl]-1,3,5-triazine-2,4-diamine

2-N-(1-methylcyclobutyl)-4-N-[2-(trifluoromethyl)-4-pyridinyl]-6-[6-(trifluoromethyl)-2-pyridinyl]-1,3,5-triazine-2,4-diamine (PubChem CID 161264106) has the molecular formula C20H17F6N7 and a molecular weight of 469.39 g/mol. Its IUPAC name is 2-N-(1-methylcyclobutyl)-4-N-[2-(trifluoromethyl)-4-pyridinyl]-6-[6-(trifluoromethyl)-2-pyridinyl]-1,3,5-triazine-2,4-diamine.

Molecular Properties

Compound Name2-N-(1-methylcyclobutyl)-4-N-[2-(trifluoromethyl)-4-pyridinyl]-6-[6-(trifluoromethyl)-2-pyridinyl]-1,3,5-triazine-2,4-diamine
PubChem CID161264106
Molecular FormulaC20H17F6N7
Molecular Weight469.39 g/mol
Exact Mass469.14
IUPAC Name2-N-(1-methylcyclobutyl)-4-N-[2-(trifluoromethyl)-4-pyridinyl]-6-[6-(trifluoromethyl)-2-pyridinyl]-1,3,5-triazine-2,4-diamine
SMILESCC1(Nc2nc(Nc3ccnc(C(F)(F)F)c3)nc(-c3cccc(C(F)(F)F)n3)n2)CCC1
InChIInChI=1S/C20H17F6N7/c1-18(7-3-8-18)33-17-31-15(12-4-2-5-13(29-12)19(21,22)23)30-16(32-17)28-11-6-9-27-14(10-11)20(24,25)26/h2,4-6,9-10H,3,7-8H2,1H3,(H2,27,28,30,31,32,33)
InChIKeyPSZIZLFQSNPDJZ-UHFFFAOYSA-N
XLogP5.46
TPSA88.51 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500469.39
LogP ≤ 55.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-N-(1-methylcyclobutyl)-4-N-[2-(trifluoromethyl)-4-pyridinyl]-6-[6-(trifluoromethyl)-2-pyridinyl]-1,3,5-triazine-2,4-diamine?
The IUPAC name of 2-N-(1-methylcyclobutyl)-4-N-[2-(trifluoromethyl)-4-pyridinyl]-6-[6-(trifluoromethyl)-2-pyridinyl]-1,3,5-triazine-2,4-diamine (CID 161264106) is 2-N-(1-methylcyclobutyl)-4-N-[2-(trifluoromethyl)-4-pyridinyl]-6-[6-(trifluoromethyl)-2-pyridinyl]-1,3,5-triazine-2,4-diamine.
What is the SMILES notation for 2-N-(1-methylcyclobutyl)-4-N-[2-(trifluoromethyl)-4-pyridinyl]-6-[6-(trifluoromethyl)-2-pyridinyl]-1,3,5-triazine-2,4-diamine?
The canonical SMILES for 2-N-(1-methylcyclobutyl)-4-N-[2-(trifluoromethyl)-4-pyridinyl]-6-[6-(trifluoromethyl)-2-pyridinyl]-1,3,5-triazine-2,4-diamine is CC1(Nc2nc(Nc3ccnc(C(F)(F)F)c3)nc(-c3cccc(C(F)(F)F)n3)n2)CCC1.
What is the InChIKey of 2-N-(1-methylcyclobutyl)-4-N-[2-(trifluoromethyl)-4-pyridinyl]-6-[6-(trifluoromethyl)-2-pyridinyl]-1,3,5-triazine-2,4-diamine?
The InChIKey is PSZIZLFQSNPDJZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17F6N7/c1-18(7-3-8-18)33-17-31-15(12-4-2-5-13(29-12)19(21,22)23)30-16(32-17)28-11-6-9-27-14(10-11)20(24,25)26/h2,4-6,9-10H,3,7-8H2,1H3,(H2,27,28,30,31,32,33).
What are the key properties of 2-N-(1-methylcyclobutyl)-4-N-[2-(trifluoromethyl)-4-pyridinyl]-6-[6-(trifluoromethyl)-2-pyridinyl]-1,3,5-triazine-2,4-diamine?
2-N-(1-methylcyclobutyl)-4-N-[2-(trifluoromethyl)-4-pyridinyl]-6-[6-(trifluoromethyl)-2-pyridinyl]-1,3,5-triazine-2,4-diamine has a molecular weight of 469.39 g/mol, XLogP of 5.46, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-N-(1-methylcyclobutyl)-4-N-[2-(trifluoromethyl)-4-pyridinyl]-6-[6-(trifluoromethyl)-2-pyridinyl]-1,3,5-triazine-2,4-diamine is sourced from PubChem (CID 161264106), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).