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

C21H22F5N7 — CID 146867881

IUPAC6-[6-(1,1-difluoroethyl)-2-pyridinyl]-4-N-(2-methylbutyl)-2-N-[2-(trifluoromethyl)-4-pyridinyl]-1,3,5-triazine-2,4-diamine
SMILESCCC(C)CNc1nc(Nc2ccnc(C(F)(F)F)c2)nc(-c2cccc(C(C)(F)F)n2)n1
InChIInChI=1S/C21H22F5N7/c1-4-12(2)11-28-18-31-17(14-6-5-7-15(30-14)20(3,22)23)32-19(33-18)29-13-8-9-27-16(10-13)21(24,25)26/h5-10,12H,4,11H2,1-3H3,(H2,27,28,29,31,32,33)
InChIKeySMRRUYUTCZJODK-UHFFFAOYSA-N
MW467.45 g/mol
LogP5.66
Rot. Bonds8

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

6-[6-(1,1-difluoroethyl)-2-pyridinyl]-4-N-(2-methylbutyl)-2-N-[2-(trifluoromethyl)-4-pyridinyl]-1,3,5-triazine-2,4-diamine (PubChem CID 146867881) has the molecular formula C21H22F5N7 and a molecular weight of 467.45 g/mol. Its IUPAC name is 6-[6-(1,1-difluoroethyl)-2-pyridinyl]-4-N-(2-methylbutyl)-2-N-[2-(trifluoromethyl)-4-pyridinyl]-1,3,5-triazine-2,4-diamine.

Molecular Properties

Compound Name6-[6-(1,1-difluoroethyl)-2-pyridinyl]-4-N-(2-methylbutyl)-2-N-[2-(trifluoromethyl)-4-pyridinyl]-1,3,5-triazine-2,4-diamine
PubChem CID146867881
Molecular FormulaC21H22F5N7
Molecular Weight467.45 g/mol
Exact Mass467.19
IUPAC Name6-[6-(1,1-difluoroethyl)-2-pyridinyl]-4-N-(2-methylbutyl)-2-N-[2-(trifluoromethyl)-4-pyridinyl]-1,3,5-triazine-2,4-diamine
SMILESCCC(C)CNc1nc(Nc2ccnc(C(F)(F)F)c2)nc(-c2cccc(C(C)(F)F)n2)n1
InChIInChI=1S/C21H22F5N7/c1-4-12(2)11-28-18-31-17(14-6-5-7-15(30-14)20(3,22)23)32-19(33-18)29-13-8-9-27-16(10-13)21(24,25)26/h5-10,12H,4,11H2,1-3H3,(H2,27,28,29,31,32,33)
InChIKeySMRRUYUTCZJODK-UHFFFAOYSA-N
XLogP5.66
TPSA88.51 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500467.45
LogP ≤ 55.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 6-[6-(1,1-difluoroethyl)-2-pyridinyl]-4-N-(2-methylbutyl)-2-N-[2-(trifluoromethyl)-4-pyridinyl]-1,3,5-triazine-2,4-diamine?
The IUPAC name of 6-[6-(1,1-difluoroethyl)-2-pyridinyl]-4-N-(2-methylbutyl)-2-N-[2-(trifluoromethyl)-4-pyridinyl]-1,3,5-triazine-2,4-diamine (CID 146867881) is 6-[6-(1,1-difluoroethyl)-2-pyridinyl]-4-N-(2-methylbutyl)-2-N-[2-(trifluoromethyl)-4-pyridinyl]-1,3,5-triazine-2,4-diamine.
What is the SMILES notation for 6-[6-(1,1-difluoroethyl)-2-pyridinyl]-4-N-(2-methylbutyl)-2-N-[2-(trifluoromethyl)-4-pyridinyl]-1,3,5-triazine-2,4-diamine?
The canonical SMILES for 6-[6-(1,1-difluoroethyl)-2-pyridinyl]-4-N-(2-methylbutyl)-2-N-[2-(trifluoromethyl)-4-pyridinyl]-1,3,5-triazine-2,4-diamine is CCC(C)CNc1nc(Nc2ccnc(C(F)(F)F)c2)nc(-c2cccc(C(C)(F)F)n2)n1.
What is the InChIKey of 6-[6-(1,1-difluoroethyl)-2-pyridinyl]-4-N-(2-methylbutyl)-2-N-[2-(trifluoromethyl)-4-pyridinyl]-1,3,5-triazine-2,4-diamine?
The InChIKey is SMRRUYUTCZJODK-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22F5N7/c1-4-12(2)11-28-18-31-17(14-6-5-7-15(30-14)20(3,22)23)32-19(33-18)29-13-8-9-27-16(10-13)21(24,25)26/h5-10,12H,4,11H2,1-3H3,(H2,27,28,29,31,32,33).
What are the key properties of 6-[6-(1,1-difluoroethyl)-2-pyridinyl]-4-N-(2-methylbutyl)-2-N-[2-(trifluoromethyl)-4-pyridinyl]-1,3,5-triazine-2,4-diamine?
6-[6-(1,1-difluoroethyl)-2-pyridinyl]-4-N-(2-methylbutyl)-2-N-[2-(trifluoromethyl)-4-pyridinyl]-1,3,5-triazine-2,4-diamine has a molecular weight of 467.45 g/mol, XLogP of 5.66, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[6-(1,1-difluoroethyl)-2-pyridinyl]-4-N-(2-methylbutyl)-2-N-[2-(trifluoromethyl)-4-pyridinyl]-1,3,5-triazine-2,4-diamine is sourced from PubChem (CID 146867881), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).