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

C23H24N10 — CID 71549819

IUPAC2-[1-[6-(3,5-dimethyl-1,2,4-triazol-1-yl)-2-(2-methylimidazol-1-yl)pyrimidin-4-yl]azetidin-3-yl]-1-methylbenzimidazole
SMILESCc1nc(C)n(-c2cc(N3CC(c4nc5ccccc5n4C)C3)nc(-n3ccnc3C)n2)n1
InChIInChI=1S/C23H24N10/c1-14-25-16(3)33(29-14)21-11-20(27-23(28-21)32-10-9-24-15(32)2)31-12-17(13-31)22-26-18-7-5-6-8-19(18)30(22)4/h5-11,17H,12-13H2,1-4H3
InChIKeyZJQACEHBAXTQEC-UHFFFAOYSA-N
MW440.52 g/mol
LogP2.66
Rot. Bonds4

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

2-[1-[6-(3,5-dimethyl-1,2,4-triazol-1-yl)-2-(2-methylimidazol-1-yl)pyrimidin-4-yl]azetidin-3-yl]-1-methylbenzimidazole (PubChem CID 71549819) has the molecular formula C23H24N10 and a molecular weight of 440.52 g/mol. Its IUPAC name is 2-[1-[6-(3,5-dimethyl-1,2,4-triazol-1-yl)-2-(2-methylimidazol-1-yl)pyrimidin-4-yl]azetidin-3-yl]-1-methylbenzimidazole.

Molecular Properties

Compound Name2-[1-[6-(3,5-dimethyl-1,2,4-triazol-1-yl)-2-(2-methylimidazol-1-yl)pyrimidin-4-yl]azetidin-3-yl]-1-methylbenzimidazole
PubChem CID71549819
Molecular FormulaC23H24N10
Molecular Weight440.52 g/mol
Exact Mass440.22
IUPAC Name2-[1-[6-(3,5-dimethyl-1,2,4-triazol-1-yl)-2-(2-methylimidazol-1-yl)pyrimidin-4-yl]azetidin-3-yl]-1-methylbenzimidazole
SMILESCc1nc(C)n(-c2cc(N3CC(c4nc5ccccc5n4C)C3)nc(-n3ccnc3C)n2)n1
InChIInChI=1S/C23H24N10/c1-14-25-16(3)33(29-14)21-11-20(27-23(28-21)32-10-9-24-15(32)2)31-12-17(13-31)22-26-18-7-5-6-8-19(18)30(22)4/h5-11,17H,12-13H2,1-4H3
InChIKeyZJQACEHBAXTQEC-UHFFFAOYSA-N
XLogP2.66
TPSA95.37 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.52
LogP ≤ 52.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

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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-(2-methylimidazol-1-yl)pyrimidin-4-yl]azetidin-3-yl]-1-methylbenzimidazole?
The IUPAC name of 2-[1-[6-(3,5-dimethyl-1,2,4-triazol-1-yl)-2-(2-methylimidazol-1-yl)pyrimidin-4-yl]azetidin-3-yl]-1-methylbenzimidazole (CID 71549819) is 2-[1-[6-(3,5-dimethyl-1,2,4-triazol-1-yl)-2-(2-methylimidazol-1-yl)pyrimidin-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-(2-methylimidazol-1-yl)pyrimidin-4-yl]azetidin-3-yl]-1-methylbenzimidazole?
The canonical SMILES for 2-[1-[6-(3,5-dimethyl-1,2,4-triazol-1-yl)-2-(2-methylimidazol-1-yl)pyrimidin-4-yl]azetidin-3-yl]-1-methylbenzimidazole is Cc1nc(C)n(-c2cc(N3CC(c4nc5ccccc5n4C)C3)nc(-n3ccnc3C)n2)n1.
What is the InChIKey of 2-[1-[6-(3,5-dimethyl-1,2,4-triazol-1-yl)-2-(2-methylimidazol-1-yl)pyrimidin-4-yl]azetidin-3-yl]-1-methylbenzimidazole?
The InChIKey is ZJQACEHBAXTQEC-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H24N10/c1-14-25-16(3)33(29-14)21-11-20(27-23(28-21)32-10-9-24-15(32)2)31-12-17(13-31)22-26-18-7-5-6-8-19(18)30(22)4/h5-11,17H,12-13H2,1-4H3.
What are the key properties of 2-[1-[6-(3,5-dimethyl-1,2,4-triazol-1-yl)-2-(2-methylimidazol-1-yl)pyrimidin-4-yl]azetidin-3-yl]-1-methylbenzimidazole?
2-[1-[6-(3,5-dimethyl-1,2,4-triazol-1-yl)-2-(2-methylimidazol-1-yl)pyrimidin-4-yl]azetidin-3-yl]-1-methylbenzimidazole has a molecular weight of 440.52 g/mol, XLogP of 2.66, 4 rotatable bonds, 0 hydrogen bond donors, and 10 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-(2-methylimidazol-1-yl)pyrimidin-4-yl]azetidin-3-yl]-1-methylbenzimidazole is sourced from PubChem (CID 71549819), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).