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

C22H24N8 — CID 71549411

IUPAC2-[1-[2-cyclopropyl-6-(3,5-dimethyl-1,2,4-triazol-1-yl)pyrimidin-4-yl]azetidin-3-yl]-1-methylbenzimidazole
SMILESCc1nc(C)n(-c2cc(N3CC(c4nc5ccccc5n4C)C3)nc(C3CC3)n2)n1
InChIInChI=1S/C22H24N8/c1-13-23-14(2)30(27-13)20-10-19(25-21(26-20)15-8-9-15)29-11-16(12-29)22-24-17-6-4-5-7-18(17)28(22)3/h4-7,10,15-16H,8-9,11-12H2,1-3H3
InChIKeyARZOFWVNVGJVDJ-UHFFFAOYSA-N
MW400.49 g/mol
LogP3.04
Rot. Bonds4

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

2-[1-[2-cyclopropyl-6-(3,5-dimethyl-1,2,4-triazol-1-yl)pyrimidin-4-yl]azetidin-3-yl]-1-methylbenzimidazole (PubChem CID 71549411) has the molecular formula C22H24N8 and a molecular weight of 400.49 g/mol. Its IUPAC name is 2-[1-[2-cyclopropyl-6-(3,5-dimethyl-1,2,4-triazol-1-yl)pyrimidin-4-yl]azetidin-3-yl]-1-methylbenzimidazole.

Molecular Properties

Compound Name2-[1-[2-cyclopropyl-6-(3,5-dimethyl-1,2,4-triazol-1-yl)pyrimidin-4-yl]azetidin-3-yl]-1-methylbenzimidazole
PubChem CID71549411
Molecular FormulaC22H24N8
Molecular Weight400.49 g/mol
Exact Mass400.21
IUPAC Name2-[1-[2-cyclopropyl-6-(3,5-dimethyl-1,2,4-triazol-1-yl)pyrimidin-4-yl]azetidin-3-yl]-1-methylbenzimidazole
SMILESCc1nc(C)n(-c2cc(N3CC(c4nc5ccccc5n4C)C3)nc(C3CC3)n2)n1
InChIInChI=1S/C22H24N8/c1-13-23-14(2)30(27-13)20-10-19(25-21(26-20)15-8-9-15)29-11-16(12-29)22-24-17-6-4-5-7-18(17)28(22)3/h4-7,10,15-16H,8-9,11-12H2,1-3H3
InChIKeyARZOFWVNVGJVDJ-UHFFFAOYSA-N
XLogP3.04
TPSA77.55 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.49
LogP ≤ 53.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 2-[1-[2-cyclopropyl-6-(3,5-dimethyl-1,2,4-triazol-1-yl)pyrimidin-4-yl]azetidin-3-yl]-1-methylbenzimidazole?
The IUPAC name of 2-[1-[2-cyclopropyl-6-(3,5-dimethyl-1,2,4-triazol-1-yl)pyrimidin-4-yl]azetidin-3-yl]-1-methylbenzimidazole (CID 71549411) is 2-[1-[2-cyclopropyl-6-(3,5-dimethyl-1,2,4-triazol-1-yl)pyrimidin-4-yl]azetidin-3-yl]-1-methylbenzimidazole.
What is the SMILES notation for 2-[1-[2-cyclopropyl-6-(3,5-dimethyl-1,2,4-triazol-1-yl)pyrimidin-4-yl]azetidin-3-yl]-1-methylbenzimidazole?
The canonical SMILES for 2-[1-[2-cyclopropyl-6-(3,5-dimethyl-1,2,4-triazol-1-yl)pyrimidin-4-yl]azetidin-3-yl]-1-methylbenzimidazole is Cc1nc(C)n(-c2cc(N3CC(c4nc5ccccc5n4C)C3)nc(C3CC3)n2)n1.
What is the InChIKey of 2-[1-[2-cyclopropyl-6-(3,5-dimethyl-1,2,4-triazol-1-yl)pyrimidin-4-yl]azetidin-3-yl]-1-methylbenzimidazole?
The InChIKey is ARZOFWVNVGJVDJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24N8/c1-13-23-14(2)30(27-13)20-10-19(25-21(26-20)15-8-9-15)29-11-16(12-29)22-24-17-6-4-5-7-18(17)28(22)3/h4-7,10,15-16H,8-9,11-12H2,1-3H3.
What are the key properties of 2-[1-[2-cyclopropyl-6-(3,5-dimethyl-1,2,4-triazol-1-yl)pyrimidin-4-yl]azetidin-3-yl]-1-methylbenzimidazole?
2-[1-[2-cyclopropyl-6-(3,5-dimethyl-1,2,4-triazol-1-yl)pyrimidin-4-yl]azetidin-3-yl]-1-methylbenzimidazole has a molecular weight of 400.49 g/mol, XLogP of 3.04, 4 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-[2-cyclopropyl-6-(3,5-dimethyl-1,2,4-triazol-1-yl)pyrimidin-4-yl]azetidin-3-yl]-1-methylbenzimidazole is sourced from PubChem (CID 71549411), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).