ethyl 2-(1,3-dihydrobenzimidazol-2-ylidene)-2-(2-pyrazin-2-ylbenzimidazol-1-yl)acetate

C22H18N6O2 — CID 53300348

IUPACethyl 2-(1,3-dihydrobenzimidazol-2-ylidene)-2-(2-pyrazin-2-ylbenzimidazol-1-yl)acetate
SMILESCCOC(=O)C(=C1Nc2ccccc2N1)n1c(-c2cnccn2)nc2ccccc21
InChIInChI=1S/C22H18N6O2/c1-2-30-22(29)19(20-25-14-7-3-4-8-15(14)26-20)28-18-10-6-5-9-16(18)27-21(28)17-13-23-11-12-24-17/h3-13,25-26H,2H2,1H3
InChIKeyCZBQIWLOJUDLHV-UHFFFAOYSA-N
MW398.43 g/mol
LogP3.72
Rot. Bonds4

About ethyl 2-(1,3-dihydrobenzimidazol-2-ylidene)-2-(2-pyrazin-2-ylbenzimidazol-1-yl)acetate

ethyl 2-(1,3-dihydrobenzimidazol-2-ylidene)-2-(2-pyrazin-2-ylbenzimidazol-1-yl)acetate (PubChem CID 53300348) has the molecular formula C22H18N6O2 and a molecular weight of 398.43 g/mol. Its IUPAC name is ethyl 2-(1,3-dihydrobenzimidazol-2-ylidene)-2-(2-pyrazin-2-ylbenzimidazol-1-yl)acetate.

Molecular Properties

Compound Nameethyl 2-(1,3-dihydrobenzimidazol-2-ylidene)-2-(2-pyrazin-2-ylbenzimidazol-1-yl)acetate
PubChem CID53300348
Molecular FormulaC22H18N6O2
Molecular Weight398.43 g/mol
Exact Mass398.15
IUPAC Nameethyl 2-(1,3-dihydrobenzimidazol-2-ylidene)-2-(2-pyrazin-2-ylbenzimidazol-1-yl)acetate
SMILESCCOC(=O)C(=C1Nc2ccccc2N1)n1c(-c2cnccn2)nc2ccccc21
InChIInChI=1S/C22H18N6O2/c1-2-30-22(29)19(20-25-14-7-3-4-8-15(14)26-20)28-18-10-6-5-9-16(18)27-21(28)17-13-23-11-12-24-17/h3-13,25-26H,2H2,1H3
InChIKeyCZBQIWLOJUDLHV-UHFFFAOYSA-N
XLogP3.72
TPSA93.96 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.43
LogP ≤ 53.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-(1,3-dihydrobenzimidazol-2-ylidene)-2-(2-pyrazin-2-ylbenzimidazol-1-yl)acetate?
The IUPAC name of ethyl 2-(1,3-dihydrobenzimidazol-2-ylidene)-2-(2-pyrazin-2-ylbenzimidazol-1-yl)acetate (CID 53300348) is ethyl 2-(1,3-dihydrobenzimidazol-2-ylidene)-2-(2-pyrazin-2-ylbenzimidazol-1-yl)acetate.
What is the SMILES notation for ethyl 2-(1,3-dihydrobenzimidazol-2-ylidene)-2-(2-pyrazin-2-ylbenzimidazol-1-yl)acetate?
The canonical SMILES for ethyl 2-(1,3-dihydrobenzimidazol-2-ylidene)-2-(2-pyrazin-2-ylbenzimidazol-1-yl)acetate is CCOC(=O)C(=C1Nc2ccccc2N1)n1c(-c2cnccn2)nc2ccccc21.
What is the InChIKey of ethyl 2-(1,3-dihydrobenzimidazol-2-ylidene)-2-(2-pyrazin-2-ylbenzimidazol-1-yl)acetate?
The InChIKey is CZBQIWLOJUDLHV-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H18N6O2/c1-2-30-22(29)19(20-25-14-7-3-4-8-15(14)26-20)28-18-10-6-5-9-16(18)27-21(28)17-13-23-11-12-24-17/h3-13,25-26H,2H2,1H3.
What are the key properties of ethyl 2-(1,3-dihydrobenzimidazol-2-ylidene)-2-(2-pyrazin-2-ylbenzimidazol-1-yl)acetate?
ethyl 2-(1,3-dihydrobenzimidazol-2-ylidene)-2-(2-pyrazin-2-ylbenzimidazol-1-yl)acetate has a molecular weight of 398.43 g/mol, XLogP of 3.72, 4 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-(1,3-dihydrobenzimidazol-2-ylidene)-2-(2-pyrazin-2-ylbenzimidazol-1-yl)acetate is sourced from PubChem (CID 53300348), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).