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

C20H22N8O — CID 71549543

IUPAC2-[1-[6-(3,5-dimethyl-1,2,4-triazol-1-yl)-2-methoxypyrimidin-4-yl]azetidin-3-yl]-1-methylbenzimidazole
SMILESCOc1nc(N2CC(c3nc4ccccc4n3C)C2)cc(-n2nc(C)nc2C)n1
InChIInChI=1S/C20H22N8O/c1-12-21-13(2)28(25-12)18-9-17(23-20(24-18)29-4)27-10-14(11-27)19-22-15-7-5-6-8-16(15)26(19)3/h5-9,14H,10-11H2,1-4H3
InChIKeySGATVSJIEYCDOZ-UHFFFAOYSA-N
MW390.45 g/mol
LogP2.17
Rot. Bonds4

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

2-[1-[6-(3,5-dimethyl-1,2,4-triazol-1-yl)-2-methoxypyrimidin-4-yl]azetidin-3-yl]-1-methylbenzimidazole (PubChem CID 71549543) has the molecular formula C20H22N8O and a molecular weight of 390.45 g/mol. Its IUPAC name is 2-[1-[6-(3,5-dimethyl-1,2,4-triazol-1-yl)-2-methoxypyrimidin-4-yl]azetidin-3-yl]-1-methylbenzimidazole.

Molecular Properties

Compound Name2-[1-[6-(3,5-dimethyl-1,2,4-triazol-1-yl)-2-methoxypyrimidin-4-yl]azetidin-3-yl]-1-methylbenzimidazole
PubChem CID71549543
Molecular FormulaC20H22N8O
Molecular Weight390.45 g/mol
Exact Mass390.19
IUPAC Name2-[1-[6-(3,5-dimethyl-1,2,4-triazol-1-yl)-2-methoxypyrimidin-4-yl]azetidin-3-yl]-1-methylbenzimidazole
SMILESCOc1nc(N2CC(c3nc4ccccc4n3C)C2)cc(-n2nc(C)nc2C)n1
InChIInChI=1S/C20H22N8O/c1-12-21-13(2)28(25-12)18-9-17(23-20(24-18)29-4)27-10-14(11-27)19-22-15-7-5-6-8-16(15)26(19)3/h5-9,14H,10-11H2,1-4H3
InChIKeySGATVSJIEYCDOZ-UHFFFAOYSA-N
XLogP2.17
TPSA86.78 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.45
LogP ≤ 52.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 2-[1-[6-(3,5-dimethyl-1,2,4-triazol-1-yl)-2-methoxypyrimidin-4-yl]azetidin-3-yl]-1-methylbenzimidazole?
The IUPAC name of 2-[1-[6-(3,5-dimethyl-1,2,4-triazol-1-yl)-2-methoxypyrimidin-4-yl]azetidin-3-yl]-1-methylbenzimidazole (CID 71549543) is 2-[1-[6-(3,5-dimethyl-1,2,4-triazol-1-yl)-2-methoxypyrimidin-4-yl]azetidin-3-yl]-1-methylbenzimidazole.
What is the SMILES notation for 2-[1-[6-(3,5-dimethyl-1,2,4-triazol-1-yl)-2-methoxypyrimidin-4-yl]azetidin-3-yl]-1-methylbenzimidazole?
The canonical SMILES for 2-[1-[6-(3,5-dimethyl-1,2,4-triazol-1-yl)-2-methoxypyrimidin-4-yl]azetidin-3-yl]-1-methylbenzimidazole is COc1nc(N2CC(c3nc4ccccc4n3C)C2)cc(-n2nc(C)nc2C)n1.
What is the InChIKey of 2-[1-[6-(3,5-dimethyl-1,2,4-triazol-1-yl)-2-methoxypyrimidin-4-yl]azetidin-3-yl]-1-methylbenzimidazole?
The InChIKey is SGATVSJIEYCDOZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22N8O/c1-12-21-13(2)28(25-12)18-9-17(23-20(24-18)29-4)27-10-14(11-27)19-22-15-7-5-6-8-16(15)26(19)3/h5-9,14H,10-11H2,1-4H3.
What are the key properties of 2-[1-[6-(3,5-dimethyl-1,2,4-triazol-1-yl)-2-methoxypyrimidin-4-yl]azetidin-3-yl]-1-methylbenzimidazole?
2-[1-[6-(3,5-dimethyl-1,2,4-triazol-1-yl)-2-methoxypyrimidin-4-yl]azetidin-3-yl]-1-methylbenzimidazole has a molecular weight of 390.45 g/mol, XLogP of 2.17, 4 rotatable bonds, 0 hydrogen bond donors, and 9 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-methoxypyrimidin-4-yl]azetidin-3-yl]-1-methylbenzimidazole is sourced from PubChem (CID 71549543), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).