ethyl 2-[2-[2-amino-5-(1-methylpyrazol-4-yl)-3-pyridinyl]-3H-benzimidazol-5-yl]acetate

C20H20N6O2 — CID 68910003

IUPACethyl 2-[2-[2-amino-5-(1-methylpyrazol-4-yl)-3-pyridinyl]-3H-benzimidazol-5-yl]acetate
SMILESCCOC(=O)Cc1ccc2nc(-c3cc(-c4cnn(C)c4)cnc3N)[nH]c2c1
InChIInChI=1S/C20H20N6O2/c1-3-28-18(27)7-12-4-5-16-17(6-12)25-20(24-16)15-8-13(9-22-19(15)21)14-10-23-26(2)11-14/h4-6,8-11H,3,7H2,1-2H3,(H2,21,22)(H,24,25)
InChIKeyZUSMWYMNNUDOMZ-UHFFFAOYSA-N
MW376.42 g/mol
LogP2.71
Rot. Bonds5

About ethyl 2-[2-[2-amino-5-(1-methylpyrazol-4-yl)-3-pyridinyl]-3H-benzimidazol-5-yl]acetate

ethyl 2-[2-[2-amino-5-(1-methylpyrazol-4-yl)-3-pyridinyl]-3H-benzimidazol-5-yl]acetate (PubChem CID 68910003) has the molecular formula C20H20N6O2 and a molecular weight of 376.42 g/mol. Its IUPAC name is ethyl 2-[2-[2-amino-5-(1-methylpyrazol-4-yl)-3-pyridinyl]-3H-benzimidazol-5-yl]acetate.

Molecular Properties

Compound Nameethyl 2-[2-[2-amino-5-(1-methylpyrazol-4-yl)-3-pyridinyl]-3H-benzimidazol-5-yl]acetate
PubChem CID68910003
Molecular FormulaC20H20N6O2
Molecular Weight376.42 g/mol
Exact Mass376.16
IUPAC Nameethyl 2-[2-[2-amino-5-(1-methylpyrazol-4-yl)-3-pyridinyl]-3H-benzimidazol-5-yl]acetate
SMILESCCOC(=O)Cc1ccc2nc(-c3cc(-c4cnn(C)c4)cnc3N)[nH]c2c1
InChIInChI=1S/C20H20N6O2/c1-3-28-18(27)7-12-4-5-16-17(6-12)25-20(24-16)15-8-13(9-22-19(15)21)14-10-23-26(2)11-14/h4-6,8-11H,3,7H2,1-2H3,(H2,21,22)(H,24,25)
InChIKeyZUSMWYMNNUDOMZ-UHFFFAOYSA-N
XLogP2.71
TPSA111.71 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.42
LogP ≤ 52.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-[2-[2-amino-5-(1-methylpyrazol-4-yl)-3-pyridinyl]-3H-benzimidazol-5-yl]acetate?
The IUPAC name of ethyl 2-[2-[2-amino-5-(1-methylpyrazol-4-yl)-3-pyridinyl]-3H-benzimidazol-5-yl]acetate (CID 68910003) is ethyl 2-[2-[2-amino-5-(1-methylpyrazol-4-yl)-3-pyridinyl]-3H-benzimidazol-5-yl]acetate.
What is the SMILES notation for ethyl 2-[2-[2-amino-5-(1-methylpyrazol-4-yl)-3-pyridinyl]-3H-benzimidazol-5-yl]acetate?
The canonical SMILES for ethyl 2-[2-[2-amino-5-(1-methylpyrazol-4-yl)-3-pyridinyl]-3H-benzimidazol-5-yl]acetate is CCOC(=O)Cc1ccc2nc(-c3cc(-c4cnn(C)c4)cnc3N)[nH]c2c1.
What is the InChIKey of ethyl 2-[2-[2-amino-5-(1-methylpyrazol-4-yl)-3-pyridinyl]-3H-benzimidazol-5-yl]acetate?
The InChIKey is ZUSMWYMNNUDOMZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20N6O2/c1-3-28-18(27)7-12-4-5-16-17(6-12)25-20(24-16)15-8-13(9-22-19(15)21)14-10-23-26(2)11-14/h4-6,8-11H,3,7H2,1-2H3,(H2,21,22)(H,24,25).
What are the key properties of ethyl 2-[2-[2-amino-5-(1-methylpyrazol-4-yl)-3-pyridinyl]-3H-benzimidazol-5-yl]acetate?
ethyl 2-[2-[2-amino-5-(1-methylpyrazol-4-yl)-3-pyridinyl]-3H-benzimidazol-5-yl]acetate has a molecular weight of 376.42 g/mol, XLogP of 2.71, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[2-[2-amino-5-(1-methylpyrazol-4-yl)-3-pyridinyl]-3H-benzimidazol-5-yl]acetate is sourced from PubChem (CID 68910003), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).