2-[1-[6-(3,5-dimethyl-1,2,4-triazol-1-yl)-2-methylpyrimidin-4-yl]azetidin-3-yl]-1-(2-fluoroethyl)benzimidazole

C21H23FN8 — CID 71550519

IUPAC2-[1-[6-(3,5-dimethyl-1,2,4-triazol-1-yl)-2-methylpyrimidin-4-yl]azetidin-3-yl]-1-(2-fluoroethyl)benzimidazole
SMILESCc1nc(N2CC(c3nc4ccccc4n3CCF)C2)cc(-n2nc(C)nc2C)n1
InChIInChI=1S/C21H23FN8/c1-13-24-19(10-20(25-13)30-15(3)23-14(2)27-30)28-11-16(12-28)21-26-17-6-4-5-7-18(17)29(21)9-8-22/h4-7,10,16H,8-9,11-12H2,1-3H3
InChIKeyAQXWGWMGWNWVFB-UHFFFAOYSA-N
MW406.47 g/mol
LogP2.91
Rot. Bonds5

About 2-[1-[6-(3,5-dimethyl-1,2,4-triazol-1-yl)-2-methylpyrimidin-4-yl]azetidin-3-yl]-1-(2-fluoroethyl)benzimidazole

2-[1-[6-(3,5-dimethyl-1,2,4-triazol-1-yl)-2-methylpyrimidin-4-yl]azetidin-3-yl]-1-(2-fluoroethyl)benzimidazole (PubChem CID 71550519) has the molecular formula C21H23FN8 and a molecular weight of 406.47 g/mol. Its IUPAC name is 2-[1-[6-(3,5-dimethyl-1,2,4-triazol-1-yl)-2-methylpyrimidin-4-yl]azetidin-3-yl]-1-(2-fluoroethyl)benzimidazole.

Molecular Properties

Compound Name2-[1-[6-(3,5-dimethyl-1,2,4-triazol-1-yl)-2-methylpyrimidin-4-yl]azetidin-3-yl]-1-(2-fluoroethyl)benzimidazole
PubChem CID71550519
Molecular FormulaC21H23FN8
Molecular Weight406.47 g/mol
Exact Mass406.20
IUPAC Name2-[1-[6-(3,5-dimethyl-1,2,4-triazol-1-yl)-2-methylpyrimidin-4-yl]azetidin-3-yl]-1-(2-fluoroethyl)benzimidazole
SMILESCc1nc(N2CC(c3nc4ccccc4n3CCF)C2)cc(-n2nc(C)nc2C)n1
InChIInChI=1S/C21H23FN8/c1-13-24-19(10-20(25-13)30-15(3)23-14(2)27-30)28-11-16(12-28)21-26-17-6-4-5-7-18(17)29(21)9-8-22/h4-7,10,16H,8-9,11-12H2,1-3H3
InChIKeyAQXWGWMGWNWVFB-UHFFFAOYSA-N
XLogP2.91
TPSA77.55 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.47
LogP ≤ 52.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Related Compounds

2-[1-[6-(3,5-dimethyl-1,2,4-triazol-1-yl)-2-methylsulfonylpyrimidin-4-yl]azetidin-3-yl]-1-methylbenzimidazole
CID 90386717
2-[1-[6-[5-(methoxymethyl)-3-methyl-1,2,4-triazol-1-yl]-2-methylpyrimidin-4-yl]azetidin-3-yl]-1-methylbenzimidazole
CID 71549409
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-[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
(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-[1-[6-[5-(methoxymethyl)-3-methyl-1,2,4-triazol-1-yl]-2-(trifluoromethyl)pyrimidin-4-yl]azetidin-3-yl]-1-methylbenzimidazole
CID 71549547
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-[(1R,2R)-2-[6-(3,5-dimethyl-1,2,4-triazol-1-yl)-2-methylpyrimidin-4-yl]cyclopropyl]-1-(pyridin-4-ylmethyl)benzimidazole
CID 71547786
2-[(1R,2R)-2-[6-(3,5-dimethyl-1,2,4-triazol-1-yl)-2-methylpyrimidin-4-yl]cyclopropyl]-1-(pyridin-2-ylmethyl)benzimidazole
CID 71547783

Frequently Asked Questions

What is the IUPAC name of 2-[1-[6-(3,5-dimethyl-1,2,4-triazol-1-yl)-2-methylpyrimidin-4-yl]azetidin-3-yl]-1-(2-fluoroethyl)benzimidazole?
The IUPAC name of 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) is 2-[1-[6-(3,5-dimethyl-1,2,4-triazol-1-yl)-2-methylpyrimidin-4-yl]azetidin-3-yl]-1-(2-fluoroethyl)benzimidazole.
What is the SMILES notation for 2-[1-[6-(3,5-dimethyl-1,2,4-triazol-1-yl)-2-methylpyrimidin-4-yl]azetidin-3-yl]-1-(2-fluoroethyl)benzimidazole?
The canonical SMILES for 2-[1-[6-(3,5-dimethyl-1,2,4-triazol-1-yl)-2-methylpyrimidin-4-yl]azetidin-3-yl]-1-(2-fluoroethyl)benzimidazole is Cc1nc(N2CC(c3nc4ccccc4n3CCF)C2)cc(-n2nc(C)nc2C)n1.
What is the InChIKey of 2-[1-[6-(3,5-dimethyl-1,2,4-triazol-1-yl)-2-methylpyrimidin-4-yl]azetidin-3-yl]-1-(2-fluoroethyl)benzimidazole?
The InChIKey is AQXWGWMGWNWVFB-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23FN8/c1-13-24-19(10-20(25-13)30-15(3)23-14(2)27-30)28-11-16(12-28)21-26-17-6-4-5-7-18(17)29(21)9-8-22/h4-7,10,16H,8-9,11-12H2,1-3H3.
What are the key properties of 2-[1-[6-(3,5-dimethyl-1,2,4-triazol-1-yl)-2-methylpyrimidin-4-yl]azetidin-3-yl]-1-(2-fluoroethyl)benzimidazole?
2-[1-[6-(3,5-dimethyl-1,2,4-triazol-1-yl)-2-methylpyrimidin-4-yl]azetidin-3-yl]-1-(2-fluoroethyl)benzimidazole has a molecular weight of 406.47 g/mol, XLogP of 2.91, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-[6-(3,5-dimethyl-1,2,4-triazol-1-yl)-2-methylpyrimidin-4-yl]azetidin-3-yl]-1-(2-fluoroethyl)benzimidazole is sourced from PubChem (CID 71550519), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).