tert-butyl 4-[5-(furan-2-ylmethylamino)-[1,2,4]triazolo[4,3-c]pyrimidin-8-yl]-3,6-dihydro-2H-pyridine-1-carboxylate

C20H24N6O3 — CID 138515945

IUPACtert-butyl 4-[5-(furan-2-ylmethylamino)-[1,2,4]triazolo[4,3-c]pyrimidin-8-yl]-3,6-dihydro-2H-pyridine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CC=C(c2cnc(NCc3ccco3)n3cnnc23)CC1
InChIInChI=1S/C20H24N6O3/c1-20(2,3)29-19(27)25-8-6-14(7-9-25)16-12-22-18(26-13-23-24-17(16)26)21-11-15-5-4-10-28-15/h4-6,10,12-13H,7-9,11H2,1-3H3,(H,21,22)
InChIKeyPRHRGMYBHVSWIV-UHFFFAOYSA-N
MW396.45 g/mol
LogP3.35
Rot. Bonds4

About tert-butyl 4-[5-(furan-2-ylmethylamino)-[1,2,4]triazolo[4,3-c]pyrimidin-8-yl]-3,6-dihydro-2H-pyridine-1-carboxylate

tert-butyl 4-[5-(furan-2-ylmethylamino)-[1,2,4]triazolo[4,3-c]pyrimidin-8-yl]-3,6-dihydro-2H-pyridine-1-carboxylate (PubChem CID 138515945) has the molecular formula C20H24N6O3 and a molecular weight of 396.45 g/mol. Its IUPAC name is tert-butyl 4-[5-(furan-2-ylmethylamino)-[1,2,4]triazolo[4,3-c]pyrimidin-8-yl]-3,6-dihydro-2H-pyridine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[5-(furan-2-ylmethylamino)-[1,2,4]triazolo[4,3-c]pyrimidin-8-yl]-3,6-dihydro-2H-pyridine-1-carboxylate
PubChem CID138515945
Molecular FormulaC20H24N6O3
Molecular Weight396.45 g/mol
Exact Mass396.19
IUPAC Nametert-butyl 4-[5-(furan-2-ylmethylamino)-[1,2,4]triazolo[4,3-c]pyrimidin-8-yl]-3,6-dihydro-2H-pyridine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CC=C(c2cnc(NCc3ccco3)n3cnnc23)CC1
InChIInChI=1S/C20H24N6O3/c1-20(2,3)29-19(27)25-8-6-14(7-9-25)16-12-22-18(26-13-23-24-17(16)26)21-11-15-5-4-10-28-15/h4-6,10,12-13H,7-9,11H2,1-3H3,(H,21,22)
InChIKeyPRHRGMYBHVSWIV-UHFFFAOYSA-N
XLogP3.35
TPSA97.79 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.45
LogP ≤ 53.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[5-(furan-2-ylmethylamino)-[1,2,4]triazolo[4,3-c]pyrimidin-8-yl]-3,6-dihydro-2H-pyridine-1-carboxylate?
The IUPAC name of tert-butyl 4-[5-(furan-2-ylmethylamino)-[1,2,4]triazolo[4,3-c]pyrimidin-8-yl]-3,6-dihydro-2H-pyridine-1-carboxylate (CID 138515945) is tert-butyl 4-[5-(furan-2-ylmethylamino)-[1,2,4]triazolo[4,3-c]pyrimidin-8-yl]-3,6-dihydro-2H-pyridine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[5-(furan-2-ylmethylamino)-[1,2,4]triazolo[4,3-c]pyrimidin-8-yl]-3,6-dihydro-2H-pyridine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[5-(furan-2-ylmethylamino)-[1,2,4]triazolo[4,3-c]pyrimidin-8-yl]-3,6-dihydro-2H-pyridine-1-carboxylate is CC(C)(C)OC(=O)N1CC=C(c2cnc(NCc3ccco3)n3cnnc23)CC1.
What is the InChIKey of tert-butyl 4-[5-(furan-2-ylmethylamino)-[1,2,4]triazolo[4,3-c]pyrimidin-8-yl]-3,6-dihydro-2H-pyridine-1-carboxylate?
The InChIKey is PRHRGMYBHVSWIV-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H24N6O3/c1-20(2,3)29-19(27)25-8-6-14(7-9-25)16-12-22-18(26-13-23-24-17(16)26)21-11-15-5-4-10-28-15/h4-6,10,12-13H,7-9,11H2,1-3H3,(H,21,22).
What are the key properties of tert-butyl 4-[5-(furan-2-ylmethylamino)-[1,2,4]triazolo[4,3-c]pyrimidin-8-yl]-3,6-dihydro-2H-pyridine-1-carboxylate?
tert-butyl 4-[5-(furan-2-ylmethylamino)-[1,2,4]triazolo[4,3-c]pyrimidin-8-yl]-3,6-dihydro-2H-pyridine-1-carboxylate has a molecular weight of 396.45 g/mol, XLogP of 3.35, 4 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[5-(furan-2-ylmethylamino)-[1,2,4]triazolo[4,3-c]pyrimidin-8-yl]-3,6-dihydro-2H-pyridine-1-carboxylate is sourced from PubChem (CID 138515945), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).