4-[1-[(6-ethyl-2-pyridinyl)methyl]triazol-4-yl]-6-[3-(trifluoromethoxy)phenyl]pyrimidin-2-amine

C21H18F3N7O — CID 135272722

IUPAC4-[1-[(6-ethyl-2-pyridinyl)methyl]triazol-4-yl]-6-[3-(trifluoromethoxy)phenyl]pyrimidin-2-amine
SMILESCCc1cccc(Cn2cc(-c3cc(-c4cccc(OC(F)(F)F)c4)nc(N)n3)nn2)n1
InChIInChI=1S/C21H18F3N7O/c1-2-14-6-4-7-15(26-14)11-31-12-19(29-30-31)18-10-17(27-20(25)28-18)13-5-3-8-16(9-13)32-21(22,23)24/h3-10,12H,2,11H2,1H3,(H2,25,27,28)
InChIKeyAAHPRSCHLLZUTR-UHFFFAOYSA-N
MW441.42 g/mol
LogP3.89
Rot. Bonds6

About 4-[1-[(6-ethyl-2-pyridinyl)methyl]triazol-4-yl]-6-[3-(trifluoromethoxy)phenyl]pyrimidin-2-amine

4-[1-[(6-ethyl-2-pyridinyl)methyl]triazol-4-yl]-6-[3-(trifluoromethoxy)phenyl]pyrimidin-2-amine (PubChem CID 135272722) has the molecular formula C21H18F3N7O and a molecular weight of 441.42 g/mol. Its IUPAC name is 4-[1-[(6-ethyl-2-pyridinyl)methyl]triazol-4-yl]-6-[3-(trifluoromethoxy)phenyl]pyrimidin-2-amine.

Molecular Properties

Compound Name4-[1-[(6-ethyl-2-pyridinyl)methyl]triazol-4-yl]-6-[3-(trifluoromethoxy)phenyl]pyrimidin-2-amine
PubChem CID135272722
Molecular FormulaC21H18F3N7O
Molecular Weight441.42 g/mol
Exact Mass441.15
IUPAC Name4-[1-[(6-ethyl-2-pyridinyl)methyl]triazol-4-yl]-6-[3-(trifluoromethoxy)phenyl]pyrimidin-2-amine
SMILESCCc1cccc(Cn2cc(-c3cc(-c4cccc(OC(F)(F)F)c4)nc(N)n3)nn2)n1
InChIInChI=1S/C21H18F3N7O/c1-2-14-6-4-7-15(26-14)11-31-12-19(29-30-31)18-10-17(27-20(25)28-18)13-5-3-8-16(9-13)32-21(22,23)24/h3-10,12H,2,11H2,1H3,(H2,25,27,28)
InChIKeyAAHPRSCHLLZUTR-UHFFFAOYSA-N
XLogP3.89
TPSA104.63 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.42
LogP ≤ 53.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 4-[1-[(6-ethyl-2-pyridinyl)methyl]triazol-4-yl]-6-[3-(trifluoromethoxy)phenyl]pyrimidin-2-amine?
The IUPAC name of 4-[1-[(6-ethyl-2-pyridinyl)methyl]triazol-4-yl]-6-[3-(trifluoromethoxy)phenyl]pyrimidin-2-amine (CID 135272722) is 4-[1-[(6-ethyl-2-pyridinyl)methyl]triazol-4-yl]-6-[3-(trifluoromethoxy)phenyl]pyrimidin-2-amine.
What is the SMILES notation for 4-[1-[(6-ethyl-2-pyridinyl)methyl]triazol-4-yl]-6-[3-(trifluoromethoxy)phenyl]pyrimidin-2-amine?
The canonical SMILES for 4-[1-[(6-ethyl-2-pyridinyl)methyl]triazol-4-yl]-6-[3-(trifluoromethoxy)phenyl]pyrimidin-2-amine is CCc1cccc(Cn2cc(-c3cc(-c4cccc(OC(F)(F)F)c4)nc(N)n3)nn2)n1.
What is the InChIKey of 4-[1-[(6-ethyl-2-pyridinyl)methyl]triazol-4-yl]-6-[3-(trifluoromethoxy)phenyl]pyrimidin-2-amine?
The InChIKey is AAHPRSCHLLZUTR-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18F3N7O/c1-2-14-6-4-7-15(26-14)11-31-12-19(29-30-31)18-10-17(27-20(25)28-18)13-5-3-8-16(9-13)32-21(22,23)24/h3-10,12H,2,11H2,1H3,(H2,25,27,28).
What are the key properties of 4-[1-[(6-ethyl-2-pyridinyl)methyl]triazol-4-yl]-6-[3-(trifluoromethoxy)phenyl]pyrimidin-2-amine?
4-[1-[(6-ethyl-2-pyridinyl)methyl]triazol-4-yl]-6-[3-(trifluoromethoxy)phenyl]pyrimidin-2-amine has a molecular weight of 441.42 g/mol, XLogP of 3.89, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[1-[(6-ethyl-2-pyridinyl)methyl]triazol-4-yl]-6-[3-(trifluoromethoxy)phenyl]pyrimidin-2-amine is sourced from PubChem (CID 135272722), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).