2-(1-ethylbenzimidazol-2-yl)-2-[2-(2-imidazol-1-ylethylamino)-5-methylpyrimidin-4-yl]acetonitrile

C21H22N8 — CID 91483002

IUPAC2-(1-ethylbenzimidazol-2-yl)-2-[2-(2-imidazol-1-ylethylamino)-5-methylpyrimidin-4-yl]acetonitrile
SMILESCCn1c(C(C#N)c2nc(NCCn3ccnc3)ncc2C)nc2ccccc21
InChIInChI=1S/C21H22N8/c1-3-29-18-7-5-4-6-17(18)26-20(29)16(12-22)19-15(2)13-25-21(27-19)24-9-11-28-10-8-23-14-28/h4-8,10,13-14,16H,3,9,11H2,1-2H3,(H,24,25,27)
InChIKeyBZAHBHIZDZDKAO-UHFFFAOYSA-N
MW386.46 g/mol
LogP3.12
Rot. Bonds7

About 2-(1-ethylbenzimidazol-2-yl)-2-[2-(2-imidazol-1-ylethylamino)-5-methylpyrimidin-4-yl]acetonitrile

2-(1-ethylbenzimidazol-2-yl)-2-[2-(2-imidazol-1-ylethylamino)-5-methylpyrimidin-4-yl]acetonitrile (PubChem CID 91483002) has the molecular formula C21H22N8 and a molecular weight of 386.46 g/mol. Its IUPAC name is 2-(1-ethylbenzimidazol-2-yl)-2-[2-(2-imidazol-1-ylethylamino)-5-methylpyrimidin-4-yl]acetonitrile.

Molecular Properties

Compound Name2-(1-ethylbenzimidazol-2-yl)-2-[2-(2-imidazol-1-ylethylamino)-5-methylpyrimidin-4-yl]acetonitrile
PubChem CID91483002
Molecular FormulaC21H22N8
Molecular Weight386.46 g/mol
Exact Mass386.20
IUPAC Name2-(1-ethylbenzimidazol-2-yl)-2-[2-(2-imidazol-1-ylethylamino)-5-methylpyrimidin-4-yl]acetonitrile
SMILESCCn1c(C(C#N)c2nc(NCCn3ccnc3)ncc2C)nc2ccccc21
InChIInChI=1S/C21H22N8/c1-3-29-18-7-5-4-6-17(18)26-20(29)16(12-22)19-15(2)13-25-21(27-19)24-9-11-28-10-8-23-14-28/h4-8,10,13-14,16H,3,9,11H2,1-2H3,(H,24,25,27)
InChIKeyBZAHBHIZDZDKAO-UHFFFAOYSA-N
XLogP3.12
TPSA97.24 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.46
LogP ≤ 53.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Related Compounds

2-(1-ethylbenzimidazol-2-yl)-2-[5-methyl-2-(2-pyridin-2-ylethylamino)pyrimidin-4-yl]acetonitrile
CID 11372893
2-(2-chloro-5-methylpyrimidin-4-yl)-2-(1-ethylbenzimidazol-2-yl)acetonitrile
CID 91456192
4-amino-N-[4-[cyano-(1-ethylbenzimidazol-2-yl)methyl]-5-methylpyrimidin-2-yl]butanamide
CID 91553873
N-[4-[cyano-(1-ethylbenzimidazol-2-yl)methyl]-5-methylpyrimidin-2-yl]cyclopentanecarboxamide
CID 91421437
(4R)-N-[4-[cyano-(1-ethylbenzimidazol-2-yl)methyl]-5-methylpyrimidin-2-yl]-1,3-thiazolidine-4-carboxamide
CID 90892634
4-N-(3-imidazol-1-ylpropyl)-5-methyl-2-N-propylpyrimidine-2,4-diamine
CID 80753852
2-hydrazinyl-N-(2-imidazol-1-ylethyl)-5-methylpyrimidin-4-amine
CID 80896447
N-(3-imidazol-1-ylpropyl)-4-methylpyrimidin-2-amine
CID 62960707
4-N-(2-imidazol-1-ylethyl)-2-N-propylpyrimidine-2,4-diamine
CID 80809698
5-bromo-N-(2-imidazol-1-ylethyl)-4-methoxypyrimidin-2-amine
CID 113434060
2-(3-imidazol-1-ylpropylamino)pyrimidine-4-carbonitrile
CID 107543580
4-(2-imidazol-1-ylethylamino)-N-methyl-1,3,6,11-tetrazatetracyclo[8.7.0.02,7.012,17]heptadeca-2,4,6,8,10,12,14,16-octaene-9-carboxamide
CID 122676795

Frequently Asked Questions

What is the IUPAC name of 2-(1-ethylbenzimidazol-2-yl)-2-[2-(2-imidazol-1-ylethylamino)-5-methylpyrimidin-4-yl]acetonitrile?
The IUPAC name of 2-(1-ethylbenzimidazol-2-yl)-2-[2-(2-imidazol-1-ylethylamino)-5-methylpyrimidin-4-yl]acetonitrile (CID 91483002) is 2-(1-ethylbenzimidazol-2-yl)-2-[2-(2-imidazol-1-ylethylamino)-5-methylpyrimidin-4-yl]acetonitrile.
What is the SMILES notation for 2-(1-ethylbenzimidazol-2-yl)-2-[2-(2-imidazol-1-ylethylamino)-5-methylpyrimidin-4-yl]acetonitrile?
The canonical SMILES for 2-(1-ethylbenzimidazol-2-yl)-2-[2-(2-imidazol-1-ylethylamino)-5-methylpyrimidin-4-yl]acetonitrile is CCn1c(C(C#N)c2nc(NCCn3ccnc3)ncc2C)nc2ccccc21.
What is the InChIKey of 2-(1-ethylbenzimidazol-2-yl)-2-[2-(2-imidazol-1-ylethylamino)-5-methylpyrimidin-4-yl]acetonitrile?
The InChIKey is BZAHBHIZDZDKAO-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22N8/c1-3-29-18-7-5-4-6-17(18)26-20(29)16(12-22)19-15(2)13-25-21(27-19)24-9-11-28-10-8-23-14-28/h4-8,10,13-14,16H,3,9,11H2,1-2H3,(H,24,25,27).
What are the key properties of 2-(1-ethylbenzimidazol-2-yl)-2-[2-(2-imidazol-1-ylethylamino)-5-methylpyrimidin-4-yl]acetonitrile?
2-(1-ethylbenzimidazol-2-yl)-2-[2-(2-imidazol-1-ylethylamino)-5-methylpyrimidin-4-yl]acetonitrile has a molecular weight of 386.46 g/mol, XLogP of 3.12, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1-ethylbenzimidazol-2-yl)-2-[2-(2-imidazol-1-ylethylamino)-5-methylpyrimidin-4-yl]acetonitrile is sourced from PubChem (CID 91483002), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).