2-[1-[6-(5-ethyl-3-methyl-1,2,4-triazol-1-yl)-2-methylpyrimidin-4-yl]azetidin-3-yl]-1-methylbenzimidazole

C21H24N8 — CID 71548850

IUPAC2-[1-[6-(5-ethyl-3-methyl-1,2,4-triazol-1-yl)-2-methylpyrimidin-4-yl]azetidin-3-yl]-1-methylbenzimidazole
SMILESCCc1nc(C)nn1-c1cc(N2CC(c3nc4ccccc4n3C)C2)nc(C)n1
InChIInChI=1S/C21H24N8/c1-5-18-24-14(3)26-29(18)20-10-19(22-13(2)23-20)28-11-15(12-28)21-25-16-8-6-7-9-17(16)27(21)4/h6-10,15H,5,11-12H2,1-4H3
InChIKeyRLJALUXXCIPPJR-UHFFFAOYSA-N
MW388.48 g/mol
LogP2.73
Rot. Bonds4

About 2-[1-[6-(5-ethyl-3-methyl-1,2,4-triazol-1-yl)-2-methylpyrimidin-4-yl]azetidin-3-yl]-1-methylbenzimidazole

2-[1-[6-(5-ethyl-3-methyl-1,2,4-triazol-1-yl)-2-methylpyrimidin-4-yl]azetidin-3-yl]-1-methylbenzimidazole (PubChem CID 71548850) has the molecular formula C21H24N8 and a molecular weight of 388.48 g/mol. Its IUPAC name is 2-[1-[6-(5-ethyl-3-methyl-1,2,4-triazol-1-yl)-2-methylpyrimidin-4-yl]azetidin-3-yl]-1-methylbenzimidazole.

Molecular Properties

Compound Name2-[1-[6-(5-ethyl-3-methyl-1,2,4-triazol-1-yl)-2-methylpyrimidin-4-yl]azetidin-3-yl]-1-methylbenzimidazole
PubChem CID71548850
Molecular FormulaC21H24N8
Molecular Weight388.48 g/mol
Exact Mass388.21
IUPAC Name2-[1-[6-(5-ethyl-3-methyl-1,2,4-triazol-1-yl)-2-methylpyrimidin-4-yl]azetidin-3-yl]-1-methylbenzimidazole
SMILESCCc1nc(C)nn1-c1cc(N2CC(c3nc4ccccc4n3C)C2)nc(C)n1
InChIInChI=1S/C21H24N8/c1-5-18-24-14(3)26-29(18)20-10-19(22-13(2)23-20)28-11-15(12-28)21-25-16-8-6-7-9-17(16)27(21)4/h6-10,15H,5,11-12H2,1-4H3
InChIKeyRLJALUXXCIPPJR-UHFFFAOYSA-N
XLogP2.73
TPSA77.55 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.48
LogP ≤ 52.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 2-[1-[6-(5-ethyl-3-methyl-1,2,4-triazol-1-yl)-2-methylpyrimidin-4-yl]azetidin-3-yl]-1-methylbenzimidazole?
The IUPAC name of 2-[1-[6-(5-ethyl-3-methyl-1,2,4-triazol-1-yl)-2-methylpyrimidin-4-yl]azetidin-3-yl]-1-methylbenzimidazole (CID 71548850) is 2-[1-[6-(5-ethyl-3-methyl-1,2,4-triazol-1-yl)-2-methylpyrimidin-4-yl]azetidin-3-yl]-1-methylbenzimidazole.
What is the SMILES notation for 2-[1-[6-(5-ethyl-3-methyl-1,2,4-triazol-1-yl)-2-methylpyrimidin-4-yl]azetidin-3-yl]-1-methylbenzimidazole?
The canonical SMILES for 2-[1-[6-(5-ethyl-3-methyl-1,2,4-triazol-1-yl)-2-methylpyrimidin-4-yl]azetidin-3-yl]-1-methylbenzimidazole is CCc1nc(C)nn1-c1cc(N2CC(c3nc4ccccc4n3C)C2)nc(C)n1.
What is the InChIKey of 2-[1-[6-(5-ethyl-3-methyl-1,2,4-triazol-1-yl)-2-methylpyrimidin-4-yl]azetidin-3-yl]-1-methylbenzimidazole?
The InChIKey is RLJALUXXCIPPJR-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24N8/c1-5-18-24-14(3)26-29(18)20-10-19(22-13(2)23-20)28-11-15(12-28)21-25-16-8-6-7-9-17(16)27(21)4/h6-10,15H,5,11-12H2,1-4H3.
What are the key properties of 2-[1-[6-(5-ethyl-3-methyl-1,2,4-triazol-1-yl)-2-methylpyrimidin-4-yl]azetidin-3-yl]-1-methylbenzimidazole?
2-[1-[6-(5-ethyl-3-methyl-1,2,4-triazol-1-yl)-2-methylpyrimidin-4-yl]azetidin-3-yl]-1-methylbenzimidazole has a molecular weight of 388.48 g/mol, XLogP of 2.73, 4 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-[6-(5-ethyl-3-methyl-1,2,4-triazol-1-yl)-2-methylpyrimidin-4-yl]azetidin-3-yl]-1-methylbenzimidazole is sourced from PubChem (CID 71548850), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).