2-ethyl-5-[5-[(1-methylpiperidin-4-yl)methyl]-2-(2,2,2-trifluoroethyl)-1,2,4-triazol-3-yl]pyrimidine

C17H23F3N6 — CID 72853094

IUPAC2-ethyl-5-[5-[(1-methylpiperidin-4-yl)methyl]-2-(2,2,2-trifluoroethyl)-1,2,4-triazol-3-yl]pyrimidine
SMILESCCc1ncc(-c2nc(CC3CCN(C)CC3)nn2CC(F)(F)F)cn1
InChIInChI=1S/C17H23F3N6/c1-3-14-21-9-13(10-22-14)16-23-15(24-26(16)11-17(18,19)20)8-12-4-6-25(2)7-5-12/h9-10,12H,3-8,11H2,1-2H3
InChIKeyOGVKSEYHPVYQBK-UHFFFAOYSA-N
MW368.41 g/mol
LogP2.74
Rot. Bonds5

About 2-ethyl-5-[5-[(1-methylpiperidin-4-yl)methyl]-2-(2,2,2-trifluoroethyl)-1,2,4-triazol-3-yl]pyrimidine

2-ethyl-5-[5-[(1-methylpiperidin-4-yl)methyl]-2-(2,2,2-trifluoroethyl)-1,2,4-triazol-3-yl]pyrimidine (PubChem CID 72853094) has the molecular formula C17H23F3N6 and a molecular weight of 368.41 g/mol. Its IUPAC name is 2-ethyl-5-[5-[(1-methylpiperidin-4-yl)methyl]-2-(2,2,2-trifluoroethyl)-1,2,4-triazol-3-yl]pyrimidine.

Molecular Properties

Compound Name2-ethyl-5-[5-[(1-methylpiperidin-4-yl)methyl]-2-(2,2,2-trifluoroethyl)-1,2,4-triazol-3-yl]pyrimidine
PubChem CID72853094
Molecular FormulaC17H23F3N6
Molecular Weight368.41 g/mol
Exact Mass368.19
IUPAC Name2-ethyl-5-[5-[(1-methylpiperidin-4-yl)methyl]-2-(2,2,2-trifluoroethyl)-1,2,4-triazol-3-yl]pyrimidine
SMILESCCc1ncc(-c2nc(CC3CCN(C)CC3)nn2CC(F)(F)F)cn1
InChIInChI=1S/C17H23F3N6/c1-3-14-21-9-13(10-22-14)16-23-15(24-26(16)11-17(18,19)20)8-12-4-6-25(2)7-5-12/h9-10,12H,3-8,11H2,1-2H3
InChIKeyOGVKSEYHPVYQBK-UHFFFAOYSA-N
XLogP2.74
TPSA59.73 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.41
LogP ≤ 52.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-ethyl-5-[5-[(1-methylpiperidin-4-yl)methyl]-2-(2,2,2-trifluoroethyl)-1,2,4-triazol-3-yl]pyrimidine?
The IUPAC name of 2-ethyl-5-[5-[(1-methylpiperidin-4-yl)methyl]-2-(2,2,2-trifluoroethyl)-1,2,4-triazol-3-yl]pyrimidine (CID 72853094) is 2-ethyl-5-[5-[(1-methylpiperidin-4-yl)methyl]-2-(2,2,2-trifluoroethyl)-1,2,4-triazol-3-yl]pyrimidine.
What is the SMILES notation for 2-ethyl-5-[5-[(1-methylpiperidin-4-yl)methyl]-2-(2,2,2-trifluoroethyl)-1,2,4-triazol-3-yl]pyrimidine?
The canonical SMILES for 2-ethyl-5-[5-[(1-methylpiperidin-4-yl)methyl]-2-(2,2,2-trifluoroethyl)-1,2,4-triazol-3-yl]pyrimidine is CCc1ncc(-c2nc(CC3CCN(C)CC3)nn2CC(F)(F)F)cn1.
What is the InChIKey of 2-ethyl-5-[5-[(1-methylpiperidin-4-yl)methyl]-2-(2,2,2-trifluoroethyl)-1,2,4-triazol-3-yl]pyrimidine?
The InChIKey is OGVKSEYHPVYQBK-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23F3N6/c1-3-14-21-9-13(10-22-14)16-23-15(24-26(16)11-17(18,19)20)8-12-4-6-25(2)7-5-12/h9-10,12H,3-8,11H2,1-2H3.
What are the key properties of 2-ethyl-5-[5-[(1-methylpiperidin-4-yl)methyl]-2-(2,2,2-trifluoroethyl)-1,2,4-triazol-3-yl]pyrimidine?
2-ethyl-5-[5-[(1-methylpiperidin-4-yl)methyl]-2-(2,2,2-trifluoroethyl)-1,2,4-triazol-3-yl]pyrimidine has a molecular weight of 368.41 g/mol, XLogP of 2.74, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethyl-5-[5-[(1-methylpiperidin-4-yl)methyl]-2-(2,2,2-trifluoroethyl)-1,2,4-triazol-3-yl]pyrimidine is sourced from PubChem (CID 72853094), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).