2-[1-(6-chloro-2-cyclopropylpyrimidin-4-yl)azetidin-3-yl]-1-methylbenzimidazole

C18H18ClN5 — CID 89493659

IUPAC2-[1-(6-chloro-2-cyclopropylpyrimidin-4-yl)azetidin-3-yl]-1-methylbenzimidazole
SMILESCn1c(C2CN(c3cc(Cl)nc(C4CC4)n3)C2)nc2ccccc21
InChIInChI=1S/C18H18ClN5/c1-23-14-5-3-2-4-13(14)20-18(23)12-9-24(10-12)16-8-15(19)21-17(22-16)11-6-7-11/h2-5,8,11-12H,6-7,9-10H2,1H3
InChIKeyXHCHXRDUZIDMHG-UHFFFAOYSA-N
MW339.83 g/mol
LogP3.50
Rot. Bonds3

About 2-[1-(6-chloro-2-cyclopropylpyrimidin-4-yl)azetidin-3-yl]-1-methylbenzimidazole

2-[1-(6-chloro-2-cyclopropylpyrimidin-4-yl)azetidin-3-yl]-1-methylbenzimidazole (PubChem CID 89493659) has the molecular formula C18H18ClN5 and a molecular weight of 339.83 g/mol. Its IUPAC name is 2-[1-(6-chloro-2-cyclopropylpyrimidin-4-yl)azetidin-3-yl]-1-methylbenzimidazole.

Molecular Properties

Compound Name2-[1-(6-chloro-2-cyclopropylpyrimidin-4-yl)azetidin-3-yl]-1-methylbenzimidazole
PubChem CID89493659
Molecular FormulaC18H18ClN5
Molecular Weight339.83 g/mol
Exact Mass339.13
IUPAC Name2-[1-(6-chloro-2-cyclopropylpyrimidin-4-yl)azetidin-3-yl]-1-methylbenzimidazole
SMILESCn1c(C2CN(c3cc(Cl)nc(C4CC4)n3)C2)nc2ccccc21
InChIInChI=1S/C18H18ClN5/c1-23-14-5-3-2-4-13(14)20-18(23)12-9-24(10-12)16-8-15(19)21-17(22-16)11-6-7-11/h2-5,8,11-12H,6-7,9-10H2,1H3
InChIKeyXHCHXRDUZIDMHG-UHFFFAOYSA-N
XLogP3.50
TPSA46.84 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.83
LogP ≤ 53.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[1-(6-chloro-2-cyclopropylpyrimidin-4-yl)azetidin-3-yl]-1-methylbenzimidazole?
The IUPAC name of 2-[1-(6-chloro-2-cyclopropylpyrimidin-4-yl)azetidin-3-yl]-1-methylbenzimidazole (CID 89493659) is 2-[1-(6-chloro-2-cyclopropylpyrimidin-4-yl)azetidin-3-yl]-1-methylbenzimidazole.
What is the SMILES notation for 2-[1-(6-chloro-2-cyclopropylpyrimidin-4-yl)azetidin-3-yl]-1-methylbenzimidazole?
The canonical SMILES for 2-[1-(6-chloro-2-cyclopropylpyrimidin-4-yl)azetidin-3-yl]-1-methylbenzimidazole is Cn1c(C2CN(c3cc(Cl)nc(C4CC4)n3)C2)nc2ccccc21.
What is the InChIKey of 2-[1-(6-chloro-2-cyclopropylpyrimidin-4-yl)azetidin-3-yl]-1-methylbenzimidazole?
The InChIKey is XHCHXRDUZIDMHG-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18ClN5/c1-23-14-5-3-2-4-13(14)20-18(23)12-9-24(10-12)16-8-15(19)21-17(22-16)11-6-7-11/h2-5,8,11-12H,6-7,9-10H2,1H3.
What are the key properties of 2-[1-(6-chloro-2-cyclopropylpyrimidin-4-yl)azetidin-3-yl]-1-methylbenzimidazole?
2-[1-(6-chloro-2-cyclopropylpyrimidin-4-yl)azetidin-3-yl]-1-methylbenzimidazole has a molecular weight of 339.83 g/mol, XLogP of 3.50, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-(6-chloro-2-cyclopropylpyrimidin-4-yl)azetidin-3-yl]-1-methylbenzimidazole is sourced from PubChem (CID 89493659), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).