ethyl 4-(benzimidazol-1-yl)-2-(2-pyridin-4-ylethylamino)pyrimidine-5-carboxylate

C21H20N6O2 — CID 129086124

IUPACethyl 4-(benzimidazol-1-yl)-2-(2-pyridin-4-ylethylamino)pyrimidine-5-carboxylate
SMILESCCOC(=O)c1cnc(NCCc2ccncc2)nc1-n1cnc2ccccc21
InChIInChI=1S/C21H20N6O2/c1-2-29-20(28)16-13-24-21(23-12-9-15-7-10-22-11-8-15)26-19(16)27-14-25-17-5-3-4-6-18(17)27/h3-8,10-11,13-14H,2,9,12H2,1H3,(H,23,24,26)
InChIKeyQXJMGLBAUSWFKC-UHFFFAOYSA-N
MW388.43 g/mol
LogP3.04
Rot. Bonds7

About ethyl 4-(benzimidazol-1-yl)-2-(2-pyridin-4-ylethylamino)pyrimidine-5-carboxylate

ethyl 4-(benzimidazol-1-yl)-2-(2-pyridin-4-ylethylamino)pyrimidine-5-carboxylate (PubChem CID 129086124) has the molecular formula C21H20N6O2 and a molecular weight of 388.43 g/mol. Its IUPAC name is ethyl 4-(benzimidazol-1-yl)-2-(2-pyridin-4-ylethylamino)pyrimidine-5-carboxylate.

Molecular Properties

Compound Nameethyl 4-(benzimidazol-1-yl)-2-(2-pyridin-4-ylethylamino)pyrimidine-5-carboxylate
PubChem CID129086124
Molecular FormulaC21H20N6O2
Molecular Weight388.43 g/mol
Exact Mass388.16
IUPAC Nameethyl 4-(benzimidazol-1-yl)-2-(2-pyridin-4-ylethylamino)pyrimidine-5-carboxylate
SMILESCCOC(=O)c1cnc(NCCc2ccncc2)nc1-n1cnc2ccccc21
InChIInChI=1S/C21H20N6O2/c1-2-29-20(28)16-13-24-21(23-12-9-15-7-10-22-11-8-15)26-19(16)27-14-25-17-5-3-4-6-18(17)27/h3-8,10-11,13-14H,2,9,12H2,1H3,(H,23,24,26)
InChIKeyQXJMGLBAUSWFKC-UHFFFAOYSA-N
XLogP3.04
TPSA94.82 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.43
LogP ≤ 53.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of ethyl 4-(benzimidazol-1-yl)-2-(2-pyridin-4-ylethylamino)pyrimidine-5-carboxylate?
The IUPAC name of ethyl 4-(benzimidazol-1-yl)-2-(2-pyridin-4-ylethylamino)pyrimidine-5-carboxylate (CID 129086124) is ethyl 4-(benzimidazol-1-yl)-2-(2-pyridin-4-ylethylamino)pyrimidine-5-carboxylate.
What is the SMILES notation for ethyl 4-(benzimidazol-1-yl)-2-(2-pyridin-4-ylethylamino)pyrimidine-5-carboxylate?
The canonical SMILES for ethyl 4-(benzimidazol-1-yl)-2-(2-pyridin-4-ylethylamino)pyrimidine-5-carboxylate is CCOC(=O)c1cnc(NCCc2ccncc2)nc1-n1cnc2ccccc21.
What is the InChIKey of ethyl 4-(benzimidazol-1-yl)-2-(2-pyridin-4-ylethylamino)pyrimidine-5-carboxylate?
The InChIKey is QXJMGLBAUSWFKC-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20N6O2/c1-2-29-20(28)16-13-24-21(23-12-9-15-7-10-22-11-8-15)26-19(16)27-14-25-17-5-3-4-6-18(17)27/h3-8,10-11,13-14H,2,9,12H2,1H3,(H,23,24,26).
What are the key properties of ethyl 4-(benzimidazol-1-yl)-2-(2-pyridin-4-ylethylamino)pyrimidine-5-carboxylate?
ethyl 4-(benzimidazol-1-yl)-2-(2-pyridin-4-ylethylamino)pyrimidine-5-carboxylate has a molecular weight of 388.43 g/mol, XLogP of 3.04, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-(benzimidazol-1-yl)-2-(2-pyridin-4-ylethylamino)pyrimidine-5-carboxylate is sourced from PubChem (CID 129086124), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).