2-[1-[2-cyclopropyl-6-(4-methyltriazol-2-yl)pyrimidin-4-yl]azetidin-3-yl]-1-methylbenzimidazole

C21H22N8 — CID 71548848

IUPAC2-[1-[2-cyclopropyl-6-(4-methyltriazol-2-yl)pyrimidin-4-yl]azetidin-3-yl]-1-methylbenzimidazole
SMILESCc1cnn(-c2cc(N3CC(c4nc5ccccc5n4C)C3)nc(C3CC3)n2)n1
InChIInChI=1S/C21H22N8/c1-13-10-22-29(26-13)19-9-18(24-20(25-19)14-7-8-14)28-11-15(12-28)21-23-16-5-3-4-6-17(16)27(21)2/h3-6,9-10,14-15H,7-8,11-12H2,1-2H3
InChIKeySETRSHIBWOZCAE-UHFFFAOYSA-N
MW386.46 g/mol
LogP2.73
Rot. Bonds4

About 2-[1-[2-cyclopropyl-6-(4-methyltriazol-2-yl)pyrimidin-4-yl]azetidin-3-yl]-1-methylbenzimidazole

2-[1-[2-cyclopropyl-6-(4-methyltriazol-2-yl)pyrimidin-4-yl]azetidin-3-yl]-1-methylbenzimidazole (PubChem CID 71548848) has the molecular formula C21H22N8 and a molecular weight of 386.46 g/mol. Its IUPAC name is 2-[1-[2-cyclopropyl-6-(4-methyltriazol-2-yl)pyrimidin-4-yl]azetidin-3-yl]-1-methylbenzimidazole.

Molecular Properties

Compound Name2-[1-[2-cyclopropyl-6-(4-methyltriazol-2-yl)pyrimidin-4-yl]azetidin-3-yl]-1-methylbenzimidazole
PubChem CID71548848
Molecular FormulaC21H22N8
Molecular Weight386.46 g/mol
Exact Mass386.20
IUPAC Name2-[1-[2-cyclopropyl-6-(4-methyltriazol-2-yl)pyrimidin-4-yl]azetidin-3-yl]-1-methylbenzimidazole
SMILESCc1cnn(-c2cc(N3CC(c4nc5ccccc5n4C)C3)nc(C3CC3)n2)n1
InChIInChI=1S/C21H22N8/c1-13-10-22-29(26-13)19-9-18(24-20(25-19)14-7-8-14)28-11-15(12-28)21-23-16-5-3-4-6-17(16)27(21)2/h3-6,9-10,14-15H,7-8,11-12H2,1-2H3
InChIKeySETRSHIBWOZCAE-UHFFFAOYSA-N
XLogP2.73
TPSA77.55 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.46
LogP ≤ 52.73
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-(4-methyltriazol-2-yl)pyrimidin-4-yl]azetidin-3-yl]-1-methylbenzimidazole?
The IUPAC name of 2-[1-[2-cyclopropyl-6-(4-methyltriazol-2-yl)pyrimidin-4-yl]azetidin-3-yl]-1-methylbenzimidazole (CID 71548848) is 2-[1-[2-cyclopropyl-6-(4-methyltriazol-2-yl)pyrimidin-4-yl]azetidin-3-yl]-1-methylbenzimidazole.
What is the SMILES notation for 2-[1-[2-cyclopropyl-6-(4-methyltriazol-2-yl)pyrimidin-4-yl]azetidin-3-yl]-1-methylbenzimidazole?
The canonical SMILES for 2-[1-[2-cyclopropyl-6-(4-methyltriazol-2-yl)pyrimidin-4-yl]azetidin-3-yl]-1-methylbenzimidazole is Cc1cnn(-c2cc(N3CC(c4nc5ccccc5n4C)C3)nc(C3CC3)n2)n1.
What is the InChIKey of 2-[1-[2-cyclopropyl-6-(4-methyltriazol-2-yl)pyrimidin-4-yl]azetidin-3-yl]-1-methylbenzimidazole?
The InChIKey is SETRSHIBWOZCAE-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22N8/c1-13-10-22-29(26-13)19-9-18(24-20(25-19)14-7-8-14)28-11-15(12-28)21-23-16-5-3-4-6-17(16)27(21)2/h3-6,9-10,14-15H,7-8,11-12H2,1-2H3.
What are the key properties of 2-[1-[2-cyclopropyl-6-(4-methyltriazol-2-yl)pyrimidin-4-yl]azetidin-3-yl]-1-methylbenzimidazole?
2-[1-[2-cyclopropyl-6-(4-methyltriazol-2-yl)pyrimidin-4-yl]azetidin-3-yl]-1-methylbenzimidazole has a molecular weight of 386.46 g/mol, XLogP of 2.73, 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-(4-methyltriazol-2-yl)pyrimidin-4-yl]azetidin-3-yl]-1-methylbenzimidazole is sourced from PubChem (CID 71548848), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).