ethyl 1-[3-[2-[[(1S)-1-phenylethyl]amino]pyrimidin-4-yl]benzimidazol-5-yl]triazole-4-carboxylate

C24H22N8O2 — CID 59924830

IUPACethyl 1-[3-[2-[[(1S)-1-phenylethyl]amino]pyrimidin-4-yl]benzimidazol-5-yl]triazole-4-carboxylate
SMILESCCOC(=O)c1cn(-c2ccc3ncn(-c4ccnc(N[C@@H](C)c5ccccc5)n4)c3c2)nn1
InChIInChI=1S/C24H22N8O2/c1-3-34-23(33)20-14-32(30-29-20)18-9-10-19-21(13-18)31(15-26-19)22-11-12-25-24(28-22)27-16(2)17-7-5-4-6-8-17/h4-16H,3H2,1-2H3,(H,25,27,28)/t16-/m0/s1
InChIKeyIGSIYRSJMNPDHT-INIZCTEOSA-N
MW454.49 g/mol
LogP3.75
Rot. Bonds7

About ethyl 1-[3-[2-[[(1S)-1-phenylethyl]amino]pyrimidin-4-yl]benzimidazol-5-yl]triazole-4-carboxylate

ethyl 1-[3-[2-[[(1S)-1-phenylethyl]amino]pyrimidin-4-yl]benzimidazol-5-yl]triazole-4-carboxylate (PubChem CID 59924830) has the molecular formula C24H22N8O2 and a molecular weight of 454.49 g/mol. Its IUPAC name is ethyl 1-[3-[2-[[(1S)-1-phenylethyl]amino]pyrimidin-4-yl]benzimidazol-5-yl]triazole-4-carboxylate.

Molecular Properties

Compound Nameethyl 1-[3-[2-[[(1S)-1-phenylethyl]amino]pyrimidin-4-yl]benzimidazol-5-yl]triazole-4-carboxylate
PubChem CID59924830
Molecular FormulaC24H22N8O2
Molecular Weight454.49 g/mol
Exact Mass454.19
IUPAC Nameethyl 1-[3-[2-[[(1S)-1-phenylethyl]amino]pyrimidin-4-yl]benzimidazol-5-yl]triazole-4-carboxylate
SMILESCCOC(=O)c1cn(-c2ccc3ncn(-c4ccnc(N[C@@H](C)c5ccccc5)n4)c3c2)nn1
InChIInChI=1S/C24H22N8O2/c1-3-34-23(33)20-14-32(30-29-20)18-9-10-19-21(13-18)31(15-26-19)22-11-12-25-24(28-22)27-16(2)17-7-5-4-6-8-17/h4-16H,3H2,1-2H3,(H,25,27,28)/t16-/m0/s1
InChIKeyIGSIYRSJMNPDHT-INIZCTEOSA-N
XLogP3.75
TPSA112.64 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500454.49
LogP ≤ 53.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

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Frequently Asked Questions

What is the IUPAC name of ethyl 1-[3-[2-[[(1S)-1-phenylethyl]amino]pyrimidin-4-yl]benzimidazol-5-yl]triazole-4-carboxylate?
The IUPAC name of ethyl 1-[3-[2-[[(1S)-1-phenylethyl]amino]pyrimidin-4-yl]benzimidazol-5-yl]triazole-4-carboxylate (CID 59924830) is ethyl 1-[3-[2-[[(1S)-1-phenylethyl]amino]pyrimidin-4-yl]benzimidazol-5-yl]triazole-4-carboxylate.
What is the SMILES notation for ethyl 1-[3-[2-[[(1S)-1-phenylethyl]amino]pyrimidin-4-yl]benzimidazol-5-yl]triazole-4-carboxylate?
The canonical SMILES for ethyl 1-[3-[2-[[(1S)-1-phenylethyl]amino]pyrimidin-4-yl]benzimidazol-5-yl]triazole-4-carboxylate is CCOC(=O)c1cn(-c2ccc3ncn(-c4ccnc(N[C@@H](C)c5ccccc5)n4)c3c2)nn1.
What is the InChIKey of ethyl 1-[3-[2-[[(1S)-1-phenylethyl]amino]pyrimidin-4-yl]benzimidazol-5-yl]triazole-4-carboxylate?
The InChIKey is IGSIYRSJMNPDHT-INIZCTEOSA-N. The full InChI is InChI=1S/C24H22N8O2/c1-3-34-23(33)20-14-32(30-29-20)18-9-10-19-21(13-18)31(15-26-19)22-11-12-25-24(28-22)27-16(2)17-7-5-4-6-8-17/h4-16H,3H2,1-2H3,(H,25,27,28)/t16-/m0/s1.
What are the key properties of ethyl 1-[3-[2-[[(1S)-1-phenylethyl]amino]pyrimidin-4-yl]benzimidazol-5-yl]triazole-4-carboxylate?
ethyl 1-[3-[2-[[(1S)-1-phenylethyl]amino]pyrimidin-4-yl]benzimidazol-5-yl]triazole-4-carboxylate has a molecular weight of 454.49 g/mol, XLogP of 3.75, 7 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-[3-[2-[[(1S)-1-phenylethyl]amino]pyrimidin-4-yl]benzimidazol-5-yl]triazole-4-carboxylate is sourced from PubChem (CID 59924830), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).