2-[3-(4-pyrimidin-2-ylpiperazin-1-yl)azetidin-1-yl]-1H-benzimidazole

C18H21N7 — CID 126893831

IUPAC2-[3-(4-pyrimidin-2-ylpiperazin-1-yl)azetidin-1-yl]-1H-benzimidazole
SMILESc1cnc(N2CCN(C3CN(c4nc5ccccc5[nH]4)C3)CC2)nc1
InChIInChI=1S/C18H21N7/c1-2-5-16-15(4-1)21-18(22-16)25-12-14(13-25)23-8-10-24(11-9-23)17-19-6-3-7-20-17/h1-7,14H,8-13H2,(H,21,22)
InChIKeyAQSQDDDBWYOPRV-UHFFFAOYSA-N
MW335.41 g/mol
LogP1.36
Rot. Bonds3

About 2-[3-(4-pyrimidin-2-ylpiperazin-1-yl)azetidin-1-yl]-1H-benzimidazole

2-[3-(4-pyrimidin-2-ylpiperazin-1-yl)azetidin-1-yl]-1H-benzimidazole (PubChem CID 126893831) has the molecular formula C18H21N7 and a molecular weight of 335.41 g/mol. Its IUPAC name is 2-[3-(4-pyrimidin-2-ylpiperazin-1-yl)azetidin-1-yl]-1H-benzimidazole.

Molecular Properties

Compound Name2-[3-(4-pyrimidin-2-ylpiperazin-1-yl)azetidin-1-yl]-1H-benzimidazole
PubChem CID126893831
Molecular FormulaC18H21N7
Molecular Weight335.41 g/mol
Exact Mass335.19
IUPAC Name2-[3-(4-pyrimidin-2-ylpiperazin-1-yl)azetidin-1-yl]-1H-benzimidazole
SMILESc1cnc(N2CCN(C3CN(c4nc5ccccc5[nH]4)C3)CC2)nc1
InChIInChI=1S/C18H21N7/c1-2-5-16-15(4-1)21-18(22-16)25-12-14(13-25)23-8-10-24(11-9-23)17-19-6-3-7-20-17/h1-7,14H,8-13H2,(H,21,22)
InChIKeyAQSQDDDBWYOPRV-UHFFFAOYSA-N
XLogP1.36
TPSA64.18 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.41
LogP ≤ 51.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[3-(4-pyrimidin-2-ylpiperazin-1-yl)azetidin-1-yl]-1H-benzimidazole?
The IUPAC name of 2-[3-(4-pyrimidin-2-ylpiperazin-1-yl)azetidin-1-yl]-1H-benzimidazole (CID 126893831) is 2-[3-(4-pyrimidin-2-ylpiperazin-1-yl)azetidin-1-yl]-1H-benzimidazole.
What is the SMILES notation for 2-[3-(4-pyrimidin-2-ylpiperazin-1-yl)azetidin-1-yl]-1H-benzimidazole?
The canonical SMILES for 2-[3-(4-pyrimidin-2-ylpiperazin-1-yl)azetidin-1-yl]-1H-benzimidazole is c1cnc(N2CCN(C3CN(c4nc5ccccc5[nH]4)C3)CC2)nc1.
What is the InChIKey of 2-[3-(4-pyrimidin-2-ylpiperazin-1-yl)azetidin-1-yl]-1H-benzimidazole?
The InChIKey is AQSQDDDBWYOPRV-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21N7/c1-2-5-16-15(4-1)21-18(22-16)25-12-14(13-25)23-8-10-24(11-9-23)17-19-6-3-7-20-17/h1-7,14H,8-13H2,(H,21,22).
What are the key properties of 2-[3-(4-pyrimidin-2-ylpiperazin-1-yl)azetidin-1-yl]-1H-benzimidazole?
2-[3-(4-pyrimidin-2-ylpiperazin-1-yl)azetidin-1-yl]-1H-benzimidazole has a molecular weight of 335.41 g/mol, XLogP of 1.36, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(4-pyrimidin-2-ylpiperazin-1-yl)azetidin-1-yl]-1H-benzimidazole is sourced from PubChem (CID 126893831), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).