2-[1-[6-[5-(methoxymethyl)-3-methyl-1,2,4-triazol-1-yl]-2-(trifluoromethyl)pyrimidin-4-yl]azetidin-3-yl]-1-methylbenzimidazole

C21H21F3N8O — CID 71549547

IUPAC2-[1-[6-[5-(methoxymethyl)-3-methyl-1,2,4-triazol-1-yl]-2-(trifluoromethyl)pyrimidin-4-yl]azetidin-3-yl]-1-methylbenzimidazole
SMILESCOCc1nc(C)nn1-c1cc(N2CC(c3nc4ccccc4n3C)C2)nc(C(F)(F)F)n1
InChIInChI=1S/C21H21F3N8O/c1-12-25-18(11-33-3)32(29-12)17-8-16(27-20(28-17)21(22,23)24)31-9-13(10-31)19-26-14-6-4-5-7-15(14)30(19)2/h4-8,13H,9-11H2,1-3H3
InChIKeyARZUAUVSUQBJBO-UHFFFAOYSA-N
MW458.45 g/mol
LogP3.02
Rot. Bonds5

About 2-[1-[6-[5-(methoxymethyl)-3-methyl-1,2,4-triazol-1-yl]-2-(trifluoromethyl)pyrimidin-4-yl]azetidin-3-yl]-1-methylbenzimidazole

2-[1-[6-[5-(methoxymethyl)-3-methyl-1,2,4-triazol-1-yl]-2-(trifluoromethyl)pyrimidin-4-yl]azetidin-3-yl]-1-methylbenzimidazole (PubChem CID 71549547) has the molecular formula C21H21F3N8O and a molecular weight of 458.45 g/mol. Its IUPAC name is 2-[1-[6-[5-(methoxymethyl)-3-methyl-1,2,4-triazol-1-yl]-2-(trifluoromethyl)pyrimidin-4-yl]azetidin-3-yl]-1-methylbenzimidazole.

Molecular Properties

Compound Name2-[1-[6-[5-(methoxymethyl)-3-methyl-1,2,4-triazol-1-yl]-2-(trifluoromethyl)pyrimidin-4-yl]azetidin-3-yl]-1-methylbenzimidazole
PubChem CID71549547
Molecular FormulaC21H21F3N8O
Molecular Weight458.45 g/mol
Exact Mass458.18
IUPAC Name2-[1-[6-[5-(methoxymethyl)-3-methyl-1,2,4-triazol-1-yl]-2-(trifluoromethyl)pyrimidin-4-yl]azetidin-3-yl]-1-methylbenzimidazole
SMILESCOCc1nc(C)nn1-c1cc(N2CC(c3nc4ccccc4n3C)C2)nc(C(F)(F)F)n1
InChIInChI=1S/C21H21F3N8O/c1-12-25-18(11-33-3)32(29-12)17-8-16(27-20(28-17)21(22,23)24)31-9-13(10-31)19-26-14-6-4-5-7-15(14)30(19)2/h4-8,13H,9-11H2,1-3H3
InChIKeyARZUAUVSUQBJBO-UHFFFAOYSA-N
XLogP3.02
TPSA86.78 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.45
LogP ≤ 53.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

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Related Compounds

2-[1-[6-[5-(methoxymethyl)-3-methyl-1,2,4-triazol-1-yl]-2-methylpyrimidin-4-yl]azetidin-3-yl]-1-methylbenzimidazole
CID 71549409
1-methyl-2-[1-[6-[3-methyl-5-(oxan-4-yl)-1,2,4-triazol-1-yl]-2-(trifluoromethyl)pyrimidin-4-yl]azetidin-3-yl]benzimidazole
CID 90386574
2-[1-[6-[5-[(2,6-difluorophenyl)methyl]-3-methyl-1,2,4-triazol-1-yl]-2-methylpyrimidin-4-yl]azetidin-3-yl]-1-methylbenzimidazole
CID 122444146
2-[2-[6-[5-(methoxymethyl)-3-methyl-1,2,4-triazol-1-yl]-2-methylpyrimidin-4-yl]cyclopropyl]-1-methylbenzimidazole
CID 78107391
2-[(1R,2R)-2-[6-[5-(methoxymethyl)-3-methyl-1,2,4-triazol-1-yl]-2-methylpyrimidin-4-yl]cyclopropyl]-1-methylbenzimidazole
CID 71548049
2-[1-[6-(3,5-dimethyl-1,2,4-triazol-1-yl)-2-methylsulfonylpyrimidin-4-yl]azetidin-3-yl]-1-methylbenzimidazole
CID 90386717
(S)-[5-methyl-2-[2-methyl-6-[3-(1-methylbenzimidazol-2-yl)azetidin-1-yl]pyrimidin-4-yl]-1,2,4-triazol-3-yl]-phenylmethanol
CID 74767416
1-methyl-2-[1-[2-methyl-6-(5-methyltriazol-1-yl)pyrimidin-4-yl]azetidin-3-yl]benzimidazole
CID 89493662
cyclohexyl-[5-methyl-2-[2-methyl-6-[3-(1-methylbenzimidazol-2-yl)azetidin-1-yl]pyrimidin-4-yl]-1,2,4-triazol-3-yl]methanol
CID 118413277
(R)-cyclohexyl-[5-methyl-2-[2-methyl-6-[3-(1-methylbenzimidazol-2-yl)azetidin-1-yl]pyrimidin-4-yl]-1,2,4-triazol-3-yl]methanol
CID 74767415
2-[4-(3,5-dimethyl-1,2,4-triazol-1-yl)-6-[3-(1-methylbenzimidazol-2-yl)azetidin-1-yl]pyrimidin-2-yl]butanoic acid
CID 122444260
2-[1-[6-(3,5-dimethyl-1,2,4-triazol-1-yl)-2-methylpyrimidin-4-yl]azetidin-3-yl]-1-(2-fluoroethyl)benzimidazole
CID 71550519

Frequently Asked Questions

What is the IUPAC name of 2-[1-[6-[5-(methoxymethyl)-3-methyl-1,2,4-triazol-1-yl]-2-(trifluoromethyl)pyrimidin-4-yl]azetidin-3-yl]-1-methylbenzimidazole?
The IUPAC name of 2-[1-[6-[5-(methoxymethyl)-3-methyl-1,2,4-triazol-1-yl]-2-(trifluoromethyl)pyrimidin-4-yl]azetidin-3-yl]-1-methylbenzimidazole (CID 71549547) is 2-[1-[6-[5-(methoxymethyl)-3-methyl-1,2,4-triazol-1-yl]-2-(trifluoromethyl)pyrimidin-4-yl]azetidin-3-yl]-1-methylbenzimidazole.
What is the SMILES notation for 2-[1-[6-[5-(methoxymethyl)-3-methyl-1,2,4-triazol-1-yl]-2-(trifluoromethyl)pyrimidin-4-yl]azetidin-3-yl]-1-methylbenzimidazole?
The canonical SMILES for 2-[1-[6-[5-(methoxymethyl)-3-methyl-1,2,4-triazol-1-yl]-2-(trifluoromethyl)pyrimidin-4-yl]azetidin-3-yl]-1-methylbenzimidazole is COCc1nc(C)nn1-c1cc(N2CC(c3nc4ccccc4n3C)C2)nc(C(F)(F)F)n1.
What is the InChIKey of 2-[1-[6-[5-(methoxymethyl)-3-methyl-1,2,4-triazol-1-yl]-2-(trifluoromethyl)pyrimidin-4-yl]azetidin-3-yl]-1-methylbenzimidazole?
The InChIKey is ARZUAUVSUQBJBO-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21F3N8O/c1-12-25-18(11-33-3)32(29-12)17-8-16(27-20(28-17)21(22,23)24)31-9-13(10-31)19-26-14-6-4-5-7-15(14)30(19)2/h4-8,13H,9-11H2,1-3H3.
What are the key properties of 2-[1-[6-[5-(methoxymethyl)-3-methyl-1,2,4-triazol-1-yl]-2-(trifluoromethyl)pyrimidin-4-yl]azetidin-3-yl]-1-methylbenzimidazole?
2-[1-[6-[5-(methoxymethyl)-3-methyl-1,2,4-triazol-1-yl]-2-(trifluoromethyl)pyrimidin-4-yl]azetidin-3-yl]-1-methylbenzimidazole has a molecular weight of 458.45 g/mol, XLogP of 3.02, 5 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-[6-[5-(methoxymethyl)-3-methyl-1,2,4-triazol-1-yl]-2-(trifluoromethyl)pyrimidin-4-yl]azetidin-3-yl]-1-methylbenzimidazole is sourced from PubChem (CID 71549547), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).