tert-butyl 2-cyano-2-[6-(1,5-dimethylbenzimidazol-2-yl)-5-methyl-3-pyridinyl]acetate

C22H24N4O2 — CID 158824708

IUPACtert-butyl 2-cyano-2-[6-(1,5-dimethylbenzimidazol-2-yl)-5-methyl-3-pyridinyl]acetate
SMILESCc1ccc2c(c1)nc(-c1ncc(C(C#N)C(=O)OC(C)(C)C)cc1C)n2C
InChIInChI=1S/C22H24N4O2/c1-13-7-8-18-17(9-13)25-20(26(18)6)19-14(2)10-15(12-24-19)16(11-23)21(27)28-22(3,4)5/h7-10,12,16H,1-6H3
InChIKeyMHVSURONJVFJOQ-UHFFFAOYSA-N
MW376.46 g/mol
LogP4.20
Rot. Bonds3

About tert-butyl 2-cyano-2-[6-(1,5-dimethylbenzimidazol-2-yl)-5-methyl-3-pyridinyl]acetate

tert-butyl 2-cyano-2-[6-(1,5-dimethylbenzimidazol-2-yl)-5-methyl-3-pyridinyl]acetate (PubChem CID 158824708) has the molecular formula C22H24N4O2 and a molecular weight of 376.46 g/mol. Its IUPAC name is tert-butyl 2-cyano-2-[6-(1,5-dimethylbenzimidazol-2-yl)-5-methyl-3-pyridinyl]acetate.

Molecular Properties

Compound Nametert-butyl 2-cyano-2-[6-(1,5-dimethylbenzimidazol-2-yl)-5-methyl-3-pyridinyl]acetate
PubChem CID158824708
Molecular FormulaC22H24N4O2
Molecular Weight376.46 g/mol
Exact Mass376.19
IUPAC Nametert-butyl 2-cyano-2-[6-(1,5-dimethylbenzimidazol-2-yl)-5-methyl-3-pyridinyl]acetate
SMILESCc1ccc2c(c1)nc(-c1ncc(C(C#N)C(=O)OC(C)(C)C)cc1C)n2C
InChIInChI=1S/C22H24N4O2/c1-13-7-8-18-17(9-13)25-20(26(18)6)19-14(2)10-15(12-24-19)16(11-23)21(27)28-22(3,4)5/h7-10,12,16H,1-6H3
InChIKeyMHVSURONJVFJOQ-UHFFFAOYSA-N
XLogP4.20
TPSA80.80 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.46
LogP ≤ 54.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-cyano-2-[6-(1,5-dimethylbenzimidazol-2-yl)-5-methyl-3-pyridinyl]acetate?
The IUPAC name of tert-butyl 2-cyano-2-[6-(1,5-dimethylbenzimidazol-2-yl)-5-methyl-3-pyridinyl]acetate (CID 158824708) is tert-butyl 2-cyano-2-[6-(1,5-dimethylbenzimidazol-2-yl)-5-methyl-3-pyridinyl]acetate.
What is the SMILES notation for tert-butyl 2-cyano-2-[6-(1,5-dimethylbenzimidazol-2-yl)-5-methyl-3-pyridinyl]acetate?
The canonical SMILES for tert-butyl 2-cyano-2-[6-(1,5-dimethylbenzimidazol-2-yl)-5-methyl-3-pyridinyl]acetate is Cc1ccc2c(c1)nc(-c1ncc(C(C#N)C(=O)OC(C)(C)C)cc1C)n2C.
What is the InChIKey of tert-butyl 2-cyano-2-[6-(1,5-dimethylbenzimidazol-2-yl)-5-methyl-3-pyridinyl]acetate?
The InChIKey is MHVSURONJVFJOQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24N4O2/c1-13-7-8-18-17(9-13)25-20(26(18)6)19-14(2)10-15(12-24-19)16(11-23)21(27)28-22(3,4)5/h7-10,12,16H,1-6H3.
What are the key properties of tert-butyl 2-cyano-2-[6-(1,5-dimethylbenzimidazol-2-yl)-5-methyl-3-pyridinyl]acetate?
tert-butyl 2-cyano-2-[6-(1,5-dimethylbenzimidazol-2-yl)-5-methyl-3-pyridinyl]acetate has a molecular weight of 376.46 g/mol, XLogP of 4.20, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-cyano-2-[6-(1,5-dimethylbenzimidazol-2-yl)-5-methyl-3-pyridinyl]acetate is sourced from PubChem (CID 158824708), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).