ethyl 2-[[3-(cyanomethyl)-1H-indol-5-yl]amino]pyrimidine-5-carboxylate

C17H15N5O2 — CID 166366025

IUPACethyl 2-[[3-(cyanomethyl)-1H-indol-5-yl]amino]pyrimidine-5-carboxylate
SMILESCCOC(=O)c1cnc(Nc2ccc3[nH]cc(CC#N)c3c2)nc1
InChIInChI=1S/C17H15N5O2/c1-2-24-16(23)12-9-20-17(21-10-12)22-13-3-4-15-14(7-13)11(5-6-18)8-19-15/h3-4,7-10,19H,2,5H2,1H3,(H,20,21,22)
InChIKeyAJTRAXYDRMIJIT-UHFFFAOYSA-N
MW321.34 g/mol
LogP2.94
Rot. Bonds5

About ethyl 2-[[3-(cyanomethyl)-1H-indol-5-yl]amino]pyrimidine-5-carboxylate

ethyl 2-[[3-(cyanomethyl)-1H-indol-5-yl]amino]pyrimidine-5-carboxylate (PubChem CID 166366025) has the molecular formula C17H15N5O2 and a molecular weight of 321.34 g/mol. Its IUPAC name is ethyl 2-[[3-(cyanomethyl)-1H-indol-5-yl]amino]pyrimidine-5-carboxylate.

Molecular Properties

Compound Nameethyl 2-[[3-(cyanomethyl)-1H-indol-5-yl]amino]pyrimidine-5-carboxylate
PubChem CID166366025
Molecular FormulaC17H15N5O2
Molecular Weight321.34 g/mol
Exact Mass321.12
IUPAC Nameethyl 2-[[3-(cyanomethyl)-1H-indol-5-yl]amino]pyrimidine-5-carboxylate
SMILESCCOC(=O)c1cnc(Nc2ccc3[nH]cc(CC#N)c3c2)nc1
InChIInChI=1S/C17H15N5O2/c1-2-24-16(23)12-9-20-17(21-10-12)22-13-3-4-15-14(7-13)11(5-6-18)8-19-15/h3-4,7-10,19H,2,5H2,1H3,(H,20,21,22)
InChIKeyAJTRAXYDRMIJIT-UHFFFAOYSA-N
XLogP2.94
TPSA103.69 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.34
LogP ≤ 52.94
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-[[3-(cyanomethyl)-1H-indol-5-yl]amino]pyrimidine-5-carboxylate?
The IUPAC name of ethyl 2-[[3-(cyanomethyl)-1H-indol-5-yl]amino]pyrimidine-5-carboxylate (CID 166366025) is ethyl 2-[[3-(cyanomethyl)-1H-indol-5-yl]amino]pyrimidine-5-carboxylate.
What is the SMILES notation for ethyl 2-[[3-(cyanomethyl)-1H-indol-5-yl]amino]pyrimidine-5-carboxylate?
The canonical SMILES for ethyl 2-[[3-(cyanomethyl)-1H-indol-5-yl]amino]pyrimidine-5-carboxylate is CCOC(=O)c1cnc(Nc2ccc3[nH]cc(CC#N)c3c2)nc1.
What is the InChIKey of ethyl 2-[[3-(cyanomethyl)-1H-indol-5-yl]amino]pyrimidine-5-carboxylate?
The InChIKey is AJTRAXYDRMIJIT-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15N5O2/c1-2-24-16(23)12-9-20-17(21-10-12)22-13-3-4-15-14(7-13)11(5-6-18)8-19-15/h3-4,7-10,19H,2,5H2,1H3,(H,20,21,22).
What are the key properties of ethyl 2-[[3-(cyanomethyl)-1H-indol-5-yl]amino]pyrimidine-5-carboxylate?
ethyl 2-[[3-(cyanomethyl)-1H-indol-5-yl]amino]pyrimidine-5-carboxylate has a molecular weight of 321.34 g/mol, XLogP of 2.94, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[[3-(cyanomethyl)-1H-indol-5-yl]amino]pyrimidine-5-carboxylate is sourced from PubChem (CID 166366025), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).