6-[1-[[2-(ethoxymethyl)-8-propyl-[1,2,4]triazolo[1,5-c]pyrimidin-7-yl]methyl]imidazol-2-yl]pyridine-2-carbonitrile

C21H22N8O — CID 11429556

IUPAC6-[1-[[2-(ethoxymethyl)-8-propyl-[1,2,4]triazolo[1,5-c]pyrimidin-7-yl]methyl]imidazol-2-yl]pyridine-2-carbonitrile
SMILESCCCc1c(Cn2ccnc2-c2cccc(C#N)n2)ncn2nc(COCC)nc12
InChIInChI=1S/C21H22N8O/c1-3-6-16-18(24-14-29-20(16)26-19(27-29)13-30-4-2)12-28-10-9-23-21(28)17-8-5-7-15(11-22)25-17/h5,7-10,14H,3-4,6,12-13H2,1-2H3
InChIKeyJSESSIYRQBVOJR-UHFFFAOYSA-N
MW402.46 g/mol
LogP2.79
Rot. Bonds8

About 6-[1-[[2-(ethoxymethyl)-8-propyl-[1,2,4]triazolo[1,5-c]pyrimidin-7-yl]methyl]imidazol-2-yl]pyridine-2-carbonitrile

6-[1-[[2-(ethoxymethyl)-8-propyl-[1,2,4]triazolo[1,5-c]pyrimidin-7-yl]methyl]imidazol-2-yl]pyridine-2-carbonitrile (PubChem CID 11429556) has the molecular formula C21H22N8O and a molecular weight of 402.46 g/mol. Its IUPAC name is 6-[1-[[2-(ethoxymethyl)-8-propyl-[1,2,4]triazolo[1,5-c]pyrimidin-7-yl]methyl]imidazol-2-yl]pyridine-2-carbonitrile.

Molecular Properties

Compound Name6-[1-[[2-(ethoxymethyl)-8-propyl-[1,2,4]triazolo[1,5-c]pyrimidin-7-yl]methyl]imidazol-2-yl]pyridine-2-carbonitrile
PubChem CID11429556
Molecular FormulaC21H22N8O
Molecular Weight402.46 g/mol
Exact Mass402.19
IUPAC Name6-[1-[[2-(ethoxymethyl)-8-propyl-[1,2,4]triazolo[1,5-c]pyrimidin-7-yl]methyl]imidazol-2-yl]pyridine-2-carbonitrile
SMILESCCCc1c(Cn2ccnc2-c2cccc(C#N)n2)ncn2nc(COCC)nc12
InChIInChI=1S/C21H22N8O/c1-3-6-16-18(24-14-29-20(16)26-19(27-29)13-30-4-2)12-28-10-9-23-21(28)17-8-5-7-15(11-22)25-17/h5,7-10,14H,3-4,6,12-13H2,1-2H3
InChIKeyJSESSIYRQBVOJR-UHFFFAOYSA-N
XLogP2.79
TPSA106.81 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.46
LogP ≤ 52.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 6-[1-[[2-(ethoxymethyl)-8-propyl-[1,2,4]triazolo[1,5-c]pyrimidin-7-yl]methyl]imidazol-2-yl]pyridine-2-carbonitrile?
The IUPAC name of 6-[1-[[2-(ethoxymethyl)-8-propyl-[1,2,4]triazolo[1,5-c]pyrimidin-7-yl]methyl]imidazol-2-yl]pyridine-2-carbonitrile (CID 11429556) is 6-[1-[[2-(ethoxymethyl)-8-propyl-[1,2,4]triazolo[1,5-c]pyrimidin-7-yl]methyl]imidazol-2-yl]pyridine-2-carbonitrile.
What is the SMILES notation for 6-[1-[[2-(ethoxymethyl)-8-propyl-[1,2,4]triazolo[1,5-c]pyrimidin-7-yl]methyl]imidazol-2-yl]pyridine-2-carbonitrile?
The canonical SMILES for 6-[1-[[2-(ethoxymethyl)-8-propyl-[1,2,4]triazolo[1,5-c]pyrimidin-7-yl]methyl]imidazol-2-yl]pyridine-2-carbonitrile is CCCc1c(Cn2ccnc2-c2cccc(C#N)n2)ncn2nc(COCC)nc12.
What is the InChIKey of 6-[1-[[2-(ethoxymethyl)-8-propyl-[1,2,4]triazolo[1,5-c]pyrimidin-7-yl]methyl]imidazol-2-yl]pyridine-2-carbonitrile?
The InChIKey is JSESSIYRQBVOJR-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22N8O/c1-3-6-16-18(24-14-29-20(16)26-19(27-29)13-30-4-2)12-28-10-9-23-21(28)17-8-5-7-15(11-22)25-17/h5,7-10,14H,3-4,6,12-13H2,1-2H3.
What are the key properties of 6-[1-[[2-(ethoxymethyl)-8-propyl-[1,2,4]triazolo[1,5-c]pyrimidin-7-yl]methyl]imidazol-2-yl]pyridine-2-carbonitrile?
6-[1-[[2-(ethoxymethyl)-8-propyl-[1,2,4]triazolo[1,5-c]pyrimidin-7-yl]methyl]imidazol-2-yl]pyridine-2-carbonitrile has a molecular weight of 402.46 g/mol, XLogP of 2.79, 8 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[1-[[2-(ethoxymethyl)-8-propyl-[1,2,4]triazolo[1,5-c]pyrimidin-7-yl]methyl]imidazol-2-yl]pyridine-2-carbonitrile is sourced from PubChem (CID 11429556), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).