1-methyl-2-[1-[2-methyl-6-(3-methyl-5-propyl-1,2,4-triazol-1-yl)pyrimidin-4-yl]azetidin-3-yl]benzimidazole

C22H26N8 — CID 89493711

IUPAC1-methyl-2-[1-[2-methyl-6-(3-methyl-5-propyl-1,2,4-triazol-1-yl)pyrimidin-4-yl]azetidin-3-yl]benzimidazole
SMILESCCCc1nc(C)nn1-c1cc(N2CC(c3nc4ccccc4n3C)C2)nc(C)n1
InChIInChI=1S/C22H26N8/c1-5-8-19-25-15(3)27-30(19)21-11-20(23-14(2)24-21)29-12-16(13-29)22-26-17-9-6-7-10-18(17)28(22)4/h6-7,9-11,16H,5,8,12-13H2,1-4H3
InChIKeyTVKSLFXRCSIKOI-UHFFFAOYSA-N
MW402.51 g/mol
LogP3.12
Rot. Bonds5

About 1-methyl-2-[1-[2-methyl-6-(3-methyl-5-propyl-1,2,4-triazol-1-yl)pyrimidin-4-yl]azetidin-3-yl]benzimidazole

1-methyl-2-[1-[2-methyl-6-(3-methyl-5-propyl-1,2,4-triazol-1-yl)pyrimidin-4-yl]azetidin-3-yl]benzimidazole (PubChem CID 89493711) has the molecular formula C22H26N8 and a molecular weight of 402.51 g/mol. Its IUPAC name is 1-methyl-2-[1-[2-methyl-6-(3-methyl-5-propyl-1,2,4-triazol-1-yl)pyrimidin-4-yl]azetidin-3-yl]benzimidazole.

Molecular Properties

Compound Name1-methyl-2-[1-[2-methyl-6-(3-methyl-5-propyl-1,2,4-triazol-1-yl)pyrimidin-4-yl]azetidin-3-yl]benzimidazole
PubChem CID89493711
Molecular FormulaC22H26N8
Molecular Weight402.51 g/mol
Exact Mass402.23
IUPAC Name1-methyl-2-[1-[2-methyl-6-(3-methyl-5-propyl-1,2,4-triazol-1-yl)pyrimidin-4-yl]azetidin-3-yl]benzimidazole
SMILESCCCc1nc(C)nn1-c1cc(N2CC(c3nc4ccccc4n3C)C2)nc(C)n1
InChIInChI=1S/C22H26N8/c1-5-8-19-25-15(3)27-30(19)21-11-20(23-14(2)24-21)29-12-16(13-29)22-26-17-9-6-7-10-18(17)28(22)4/h6-7,9-11,16H,5,8,12-13H2,1-4H3
InChIKeyTVKSLFXRCSIKOI-UHFFFAOYSA-N
XLogP3.12
TPSA77.55 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.51
LogP ≤ 53.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 1-methyl-2-[1-[2-methyl-6-(3-methyl-5-propyl-1,2,4-triazol-1-yl)pyrimidin-4-yl]azetidin-3-yl]benzimidazole?
The IUPAC name of 1-methyl-2-[1-[2-methyl-6-(3-methyl-5-propyl-1,2,4-triazol-1-yl)pyrimidin-4-yl]azetidin-3-yl]benzimidazole (CID 89493711) is 1-methyl-2-[1-[2-methyl-6-(3-methyl-5-propyl-1,2,4-triazol-1-yl)pyrimidin-4-yl]azetidin-3-yl]benzimidazole.
What is the SMILES notation for 1-methyl-2-[1-[2-methyl-6-(3-methyl-5-propyl-1,2,4-triazol-1-yl)pyrimidin-4-yl]azetidin-3-yl]benzimidazole?
The canonical SMILES for 1-methyl-2-[1-[2-methyl-6-(3-methyl-5-propyl-1,2,4-triazol-1-yl)pyrimidin-4-yl]azetidin-3-yl]benzimidazole is CCCc1nc(C)nn1-c1cc(N2CC(c3nc4ccccc4n3C)C2)nc(C)n1.
What is the InChIKey of 1-methyl-2-[1-[2-methyl-6-(3-methyl-5-propyl-1,2,4-triazol-1-yl)pyrimidin-4-yl]azetidin-3-yl]benzimidazole?
The InChIKey is TVKSLFXRCSIKOI-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26N8/c1-5-8-19-25-15(3)27-30(19)21-11-20(23-14(2)24-21)29-12-16(13-29)22-26-17-9-6-7-10-18(17)28(22)4/h6-7,9-11,16H,5,8,12-13H2,1-4H3.
What are the key properties of 1-methyl-2-[1-[2-methyl-6-(3-methyl-5-propyl-1,2,4-triazol-1-yl)pyrimidin-4-yl]azetidin-3-yl]benzimidazole?
1-methyl-2-[1-[2-methyl-6-(3-methyl-5-propyl-1,2,4-triazol-1-yl)pyrimidin-4-yl]azetidin-3-yl]benzimidazole has a molecular weight of 402.51 g/mol, XLogP of 3.12, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-2-[1-[2-methyl-6-(3-methyl-5-propyl-1,2,4-triazol-1-yl)pyrimidin-4-yl]azetidin-3-yl]benzimidazole is sourced from PubChem (CID 89493711), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).