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

C21H24N8O — CID 71549545

IUPAC2-[1-[6-(5-ethyl-3-methyl-1,2,4-triazol-1-yl)-2-methoxypyrimidin-4-yl]azetidin-3-yl]-1-methylbenzimidazole
SMILESCCc1nc(C)nn1-c1cc(N2CC(c3nc4ccccc4n3C)C2)nc(OC)n1
InChIInChI=1S/C21H24N8O/c1-5-17-22-13(2)26-29(17)19-10-18(24-21(25-19)30-4)28-11-14(12-28)20-23-15-8-6-7-9-16(15)27(20)3/h6-10,14H,5,11-12H2,1-4H3
InChIKeyANUOCEVAFFTNAY-UHFFFAOYSA-N
MW404.48 g/mol
LogP2.43
Rot. Bonds5

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

2-[1-[6-(5-ethyl-3-methyl-1,2,4-triazol-1-yl)-2-methoxypyrimidin-4-yl]azetidin-3-yl]-1-methylbenzimidazole (PubChem CID 71549545) has the molecular formula C21H24N8O and a molecular weight of 404.48 g/mol. Its IUPAC name is 2-[1-[6-(5-ethyl-3-methyl-1,2,4-triazol-1-yl)-2-methoxypyrimidin-4-yl]azetidin-3-yl]-1-methylbenzimidazole.

Molecular Properties

Compound Name2-[1-[6-(5-ethyl-3-methyl-1,2,4-triazol-1-yl)-2-methoxypyrimidin-4-yl]azetidin-3-yl]-1-methylbenzimidazole
PubChem CID71549545
Molecular FormulaC21H24N8O
Molecular Weight404.48 g/mol
Exact Mass404.21
IUPAC Name2-[1-[6-(5-ethyl-3-methyl-1,2,4-triazol-1-yl)-2-methoxypyrimidin-4-yl]azetidin-3-yl]-1-methylbenzimidazole
SMILESCCc1nc(C)nn1-c1cc(N2CC(c3nc4ccccc4n3C)C2)nc(OC)n1
InChIInChI=1S/C21H24N8O/c1-5-17-22-13(2)26-29(17)19-10-18(24-21(25-19)30-4)28-11-14(12-28)20-23-15-8-6-7-9-16(15)27(20)3/h6-10,14H,5,11-12H2,1-4H3
InChIKeyANUOCEVAFFTNAY-UHFFFAOYSA-N
XLogP2.43
TPSA86.78 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.48
LogP ≤ 52.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

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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-methoxypyrimidin-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-methoxypyrimidin-4-yl]azetidin-3-yl]-1-methylbenzimidazole (CID 71549545) is 2-[1-[6-(5-ethyl-3-methyl-1,2,4-triazol-1-yl)-2-methoxypyrimidin-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-methoxypyrimidin-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-methoxypyrimidin-4-yl]azetidin-3-yl]-1-methylbenzimidazole is CCc1nc(C)nn1-c1cc(N2CC(c3nc4ccccc4n3C)C2)nc(OC)n1.
What is the InChIKey of 2-[1-[6-(5-ethyl-3-methyl-1,2,4-triazol-1-yl)-2-methoxypyrimidin-4-yl]azetidin-3-yl]-1-methylbenzimidazole?
The InChIKey is ANUOCEVAFFTNAY-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24N8O/c1-5-17-22-13(2)26-29(17)19-10-18(24-21(25-19)30-4)28-11-14(12-28)20-23-15-8-6-7-9-16(15)27(20)3/h6-10,14H,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-methoxypyrimidin-4-yl]azetidin-3-yl]-1-methylbenzimidazole?
2-[1-[6-(5-ethyl-3-methyl-1,2,4-triazol-1-yl)-2-methoxypyrimidin-4-yl]azetidin-3-yl]-1-methylbenzimidazole has a molecular weight of 404.48 g/mol, XLogP of 2.43, 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-ethyl-3-methyl-1,2,4-triazol-1-yl)-2-methoxypyrimidin-4-yl]azetidin-3-yl]-1-methylbenzimidazole is sourced from PubChem (CID 71549545), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).