2-methyl-1,3-dimorpholin-4-ylpyrido[1,2-a]benzimidazole-4-carbonitrile;hydrochloride

C21H24ClN5O2 — CID 162159213

IUPAC2-methyl-1,3-dimorpholin-4-ylpyrido[1,2-a]benzimidazole-4-carbonitrile;hydrochloride
SMILESCc1c(N2CCOCC2)c(C#N)c2nc3ccccc3n2c1N1CCOCC1.Cl
InChIInChI=1S/C21H23N5O2.ClH/c1-15-19(24-6-10-27-11-7-24)16(14-22)20-23-17-4-2-3-5-18(17)26(20)21(15)25-8-12-28-13-9-25;/h2-5H,6-13H2,1H3;1H
InChIKeyCSJJZEIINWWOPU-UHFFFAOYSA-N
MW413.91 g/mol
LogP2.76
Rot. Bonds2

About 2-methyl-1,3-dimorpholin-4-ylpyrido[1,2-a]benzimidazole-4-carbonitrile;hydrochloride

2-methyl-1,3-dimorpholin-4-ylpyrido[1,2-a]benzimidazole-4-carbonitrile;hydrochloride (PubChem CID 162159213) has the molecular formula C21H24ClN5O2 and a molecular weight of 413.91 g/mol. Its IUPAC name is 2-methyl-1,3-dimorpholin-4-ylpyrido[1,2-a]benzimidazole-4-carbonitrile;hydrochloride.

Molecular Properties

Compound Name2-methyl-1,3-dimorpholin-4-ylpyrido[1,2-a]benzimidazole-4-carbonitrile;hydrochloride
PubChem CID162159213
Molecular FormulaC21H24ClN5O2
Molecular Weight413.91 g/mol
Exact Mass413.16
IUPAC Name2-methyl-1,3-dimorpholin-4-ylpyrido[1,2-a]benzimidazole-4-carbonitrile;hydrochloride
SMILESCc1c(N2CCOCC2)c(C#N)c2nc3ccccc3n2c1N1CCOCC1.Cl
InChIInChI=1S/C21H23N5O2.ClH/c1-15-19(24-6-10-27-11-7-24)16(14-22)20-23-17-4-2-3-5-18(17)26(20)21(15)25-8-12-28-13-9-25;/h2-5H,6-13H2,1H3;1H
InChIKeyCSJJZEIINWWOPU-UHFFFAOYSA-N
XLogP2.76
TPSA66.03 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.91
LogP ≤ 52.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

16-(1,4-oxazepan-4-yl)-1,8-diazatetracyclo[7.7.0.02,7.011,15]hexadeca-2,4,6,8,10,15-hexaene-10-carbonitrile;hydrochloride
CID 161422594
3-chloro-2-ethyl-1-morpholin-4-ylpyrido[1,2-a]benzimidazole-4-carbonitrile
CID 14221184
2-acetyl-12-morpholin-4-yl-3,4-dihydro-1H-benzimidazolo[1,2-b][2,7]naphthyridine-5-carbonitrile;hydrochloride
CID 162305284
1-[4-cyano-2-methyl-3-(oxan-4-yl)pyrido[1,2-a]benzimidazol-1-yl]piperidine-4-carboxamide;hydrochloride
CID 158631686
1-morpholin-4-yl-3-(trifluoromethyl)pyrido[1,2-a]benzimidazole-4-carbonitrile
CID 930207
16-piperazin-1-yl-13-oxa-1,8-diazatetracyclo[7.7.0.02,7.011,15]hexadeca-2,4,6,8,10,15-hexaene-10-carbonitrile
CID 71274908
16-(4-phenylpiperazin-1-yl)-1,8-diazatetracyclo[7.7.0.02,7.011,15]hexadeca-2,4,6,8,10,15-hexaene-10-carbonitrile
CID 71274939
3-methyl-1-(4-phenylpiperazin-1-yl)-2-propylpyrido[1,2-a]benzimidazole-4-carbonitrile
CID 3803898
2-benzyl-1-(4-fluoropiperidin-1-yl)-3-methylpyrido[1,2-a]benzimidazole-4-carbonitrile;hydrochloride
CID 162318362
1-[4-cyano-2-methyl-3-(oxolan-3-yl)pyrido[1,2-a]benzimidazol-1-yl]piperidine-4-carboxamide
CID 71275008
ethyl 1-[4-cyano-2-methyl-3-(oxan-4-yl)pyrido[1,2-a]benzimidazol-1-yl]azepane-4-carboxylate;hydrochloride
CID 162338755
3-methyl-1-piperazin-1-yl-2-propan-2-ylpyrido[1,2-a]benzimidazole-4-carbonitrile
CID 71274889

Frequently Asked Questions

What is the IUPAC name of 2-methyl-1,3-dimorpholin-4-ylpyrido[1,2-a]benzimidazole-4-carbonitrile;hydrochloride?
The IUPAC name of 2-methyl-1,3-dimorpholin-4-ylpyrido[1,2-a]benzimidazole-4-carbonitrile;hydrochloride (CID 162159213) is 2-methyl-1,3-dimorpholin-4-ylpyrido[1,2-a]benzimidazole-4-carbonitrile;hydrochloride.
What is the SMILES notation for 2-methyl-1,3-dimorpholin-4-ylpyrido[1,2-a]benzimidazole-4-carbonitrile;hydrochloride?
The canonical SMILES for 2-methyl-1,3-dimorpholin-4-ylpyrido[1,2-a]benzimidazole-4-carbonitrile;hydrochloride is Cc1c(N2CCOCC2)c(C#N)c2nc3ccccc3n2c1N1CCOCC1.Cl.
What is the InChIKey of 2-methyl-1,3-dimorpholin-4-ylpyrido[1,2-a]benzimidazole-4-carbonitrile;hydrochloride?
The InChIKey is CSJJZEIINWWOPU-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23N5O2.ClH/c1-15-19(24-6-10-27-11-7-24)16(14-22)20-23-17-4-2-3-5-18(17)26(20)21(15)25-8-12-28-13-9-25;/h2-5H,6-13H2,1H3;1H.
What are the key properties of 2-methyl-1,3-dimorpholin-4-ylpyrido[1,2-a]benzimidazole-4-carbonitrile;hydrochloride?
2-methyl-1,3-dimorpholin-4-ylpyrido[1,2-a]benzimidazole-4-carbonitrile;hydrochloride has a molecular weight of 413.91 g/mol, XLogP of 2.76, 2 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-1,3-dimorpholin-4-ylpyrido[1,2-a]benzimidazole-4-carbonitrile;hydrochloride is sourced from PubChem (CID 162159213), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).