ethyl 7-[[2-(3-fluoro-2-pyridinyl)imidazol-1-yl]methyl]-8-propyl-[1,2,4]triazolo[1,5-c]pyrimidine-2-carboxylate

C20H20FN7O2 — CID 11258349

IUPACethyl 7-[[2-(3-fluoro-2-pyridinyl)imidazol-1-yl]methyl]-8-propyl-[1,2,4]triazolo[1,5-c]pyrimidine-2-carboxylate
SMILESCCCc1c(Cn2ccnc2-c2ncccc2F)ncn2nc(C(=O)OCC)nc12
InChIInChI=1S/C20H20FN7O2/c1-3-6-13-15(24-12-28-18(13)25-17(26-28)20(29)30-4-2)11-27-10-9-23-19(27)16-14(21)7-5-8-22-16/h5,7-10,12H,3-4,6,11H2,1-2H3
InChIKeyKBOMJRYIOCLOEV-UHFFFAOYSA-N
MW409.43 g/mol
LogP2.70
Rot. Bonds7

About ethyl 7-[[2-(3-fluoro-2-pyridinyl)imidazol-1-yl]methyl]-8-propyl-[1,2,4]triazolo[1,5-c]pyrimidine-2-carboxylate

ethyl 7-[[2-(3-fluoro-2-pyridinyl)imidazol-1-yl]methyl]-8-propyl-[1,2,4]triazolo[1,5-c]pyrimidine-2-carboxylate (PubChem CID 11258349) has the molecular formula C20H20FN7O2 and a molecular weight of 409.43 g/mol. Its IUPAC name is ethyl 7-[[2-(3-fluoro-2-pyridinyl)imidazol-1-yl]methyl]-8-propyl-[1,2,4]triazolo[1,5-c]pyrimidine-2-carboxylate.

Molecular Properties

Compound Nameethyl 7-[[2-(3-fluoro-2-pyridinyl)imidazol-1-yl]methyl]-8-propyl-[1,2,4]triazolo[1,5-c]pyrimidine-2-carboxylate
PubChem CID11258349
Molecular FormulaC20H20FN7O2
Molecular Weight409.43 g/mol
Exact Mass409.17
IUPAC Nameethyl 7-[[2-(3-fluoro-2-pyridinyl)imidazol-1-yl]methyl]-8-propyl-[1,2,4]triazolo[1,5-c]pyrimidine-2-carboxylate
SMILESCCCc1c(Cn2ccnc2-c2ncccc2F)ncn2nc(C(=O)OCC)nc12
InChIInChI=1S/C20H20FN7O2/c1-3-6-13-15(24-12-28-18(13)25-17(26-28)20(29)30-4-2)11-27-10-9-23-19(27)16-14(21)7-5-8-22-16/h5,7-10,12H,3-4,6,11H2,1-2H3
InChIKeyKBOMJRYIOCLOEV-UHFFFAOYSA-N
XLogP2.70
TPSA100.09 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.43
LogP ≤ 52.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of ethyl 7-[[2-(3-fluoro-2-pyridinyl)imidazol-1-yl]methyl]-8-propyl-[1,2,4]triazolo[1,5-c]pyrimidine-2-carboxylate?
The IUPAC name of ethyl 7-[[2-(3-fluoro-2-pyridinyl)imidazol-1-yl]methyl]-8-propyl-[1,2,4]triazolo[1,5-c]pyrimidine-2-carboxylate (CID 11258349) is ethyl 7-[[2-(3-fluoro-2-pyridinyl)imidazol-1-yl]methyl]-8-propyl-[1,2,4]triazolo[1,5-c]pyrimidine-2-carboxylate.
What is the SMILES notation for ethyl 7-[[2-(3-fluoro-2-pyridinyl)imidazol-1-yl]methyl]-8-propyl-[1,2,4]triazolo[1,5-c]pyrimidine-2-carboxylate?
The canonical SMILES for ethyl 7-[[2-(3-fluoro-2-pyridinyl)imidazol-1-yl]methyl]-8-propyl-[1,2,4]triazolo[1,5-c]pyrimidine-2-carboxylate is CCCc1c(Cn2ccnc2-c2ncccc2F)ncn2nc(C(=O)OCC)nc12.
What is the InChIKey of ethyl 7-[[2-(3-fluoro-2-pyridinyl)imidazol-1-yl]methyl]-8-propyl-[1,2,4]triazolo[1,5-c]pyrimidine-2-carboxylate?
The InChIKey is KBOMJRYIOCLOEV-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20FN7O2/c1-3-6-13-15(24-12-28-18(13)25-17(26-28)20(29)30-4-2)11-27-10-9-23-19(27)16-14(21)7-5-8-22-16/h5,7-10,12H,3-4,6,11H2,1-2H3.
What are the key properties of ethyl 7-[[2-(3-fluoro-2-pyridinyl)imidazol-1-yl]methyl]-8-propyl-[1,2,4]triazolo[1,5-c]pyrimidine-2-carboxylate?
ethyl 7-[[2-(3-fluoro-2-pyridinyl)imidazol-1-yl]methyl]-8-propyl-[1,2,4]triazolo[1,5-c]pyrimidine-2-carboxylate has a molecular weight of 409.43 g/mol, XLogP of 2.70, 7 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 7-[[2-(3-fluoro-2-pyridinyl)imidazol-1-yl]methyl]-8-propyl-[1,2,4]triazolo[1,5-c]pyrimidine-2-carboxylate is sourced from PubChem (CID 11258349), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).