tert-butyl 3-[6-[3-oxo-4-(triazol-1-yl)-1H-pyrazol-2-yl]pyrimidin-4-yl]oxyazetidine-1-carboxylate;methane

C18H24N8O4 — CID 160672930

IUPACtert-butyl 3-[6-[3-oxo-4-(triazol-1-yl)-1H-pyrazol-2-yl]pyrimidin-4-yl]oxyazetidine-1-carboxylate;methane
SMILESC.CC(C)(C)OC(=O)N1CC(Oc2cc(-n3[nH]cc(-n4ccnn4)c3=O)ncn2)C1
InChIInChI=1S/C17H20N8O4.CH4/c1-17(2,3)29-16(27)23-8-11(9-23)28-14-6-13(18-10-19-14)25-15(26)12(7-21-25)24-5-4-20-22-24;/h4-7,10-11,21H,8-9H2,1-3H3;1H4
InChIKeyRNDWFWTZPNZDOJ-UHFFFAOYSA-N
MW416.44 g/mol
LogP1.17
Rot. Bonds4

About tert-butyl 3-[6-[3-oxo-4-(triazol-1-yl)-1H-pyrazol-2-yl]pyrimidin-4-yl]oxyazetidine-1-carboxylate;methane

tert-butyl 3-[6-[3-oxo-4-(triazol-1-yl)-1H-pyrazol-2-yl]pyrimidin-4-yl]oxyazetidine-1-carboxylate;methane (PubChem CID 160672930) has the molecular formula C18H24N8O4 and a molecular weight of 416.44 g/mol. Its IUPAC name is tert-butyl 3-[6-[3-oxo-4-(triazol-1-yl)-1H-pyrazol-2-yl]pyrimidin-4-yl]oxyazetidine-1-carboxylate;methane.

Molecular Properties

Compound Nametert-butyl 3-[6-[3-oxo-4-(triazol-1-yl)-1H-pyrazol-2-yl]pyrimidin-4-yl]oxyazetidine-1-carboxylate;methane
PubChem CID160672930
Molecular FormulaC18H24N8O4
Molecular Weight416.44 g/mol
Exact Mass416.19
IUPAC Nametert-butyl 3-[6-[3-oxo-4-(triazol-1-yl)-1H-pyrazol-2-yl]pyrimidin-4-yl]oxyazetidine-1-carboxylate;methane
SMILESC.CC(C)(C)OC(=O)N1CC(Oc2cc(-n3[nH]cc(-n4ccnn4)c3=O)ncn2)C1
InChIInChI=1S/C17H20N8O4.CH4/c1-17(2,3)29-16(27)23-8-11(9-23)28-14-6-13(18-10-19-14)25-15(26)12(7-21-25)24-5-4-20-22-24;/h4-7,10-11,21H,8-9H2,1-3H3;1H4
InChIKeyRNDWFWTZPNZDOJ-UHFFFAOYSA-N
XLogP1.17
TPSA133.05 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.44
LogP ≤ 51.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Analyze tert-butyl 3-[6-[3-oxo-4-(triazol-1-yl)-1H-pyrazol-2-yl]pyrimidin-4-yl]oxyazetidine-1-carboxylate;methane with MolForge

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Related Compounds

tert-butyl 3-[6-(5-methylsulfonyl-2,3-dihydroindol-1-yl)pyrimidin-4-yl]oxyazetidine-1-carboxylate
CID 58116590
tert-butyl (2S,4R)-4-(6-methoxypyrimidin-4-yl)oxy-2-methylpyrrolidine-1-carboxylate
CID 147795105
tert-butyl 3-[[4-(3,8-diazabicyclo[3.2.1]octan-8-yl)-2-pyridinyl]oxy]azetidine-1-carboxylate
CID 168904014
tert-butyl 4-(6-aminopyrimidin-4-yl)oxypiperidine-1-carboxylate
CID 58167449
tert-butyl (3S)-3-[6-(cyclopropylamino)pyrimidin-4-yl]oxypiperidine-1-carboxylate
CID 97114475
3-fluoro-5-[1-[(2-methylpropan-2-yl)oxycarbonyl]azetidin-3-yl]oxypyridine-2-carboxylic acid
CID 170311145
tert-butyl 3-[(6-piperazin-1-yl-3-pyridinyl)oxy]azetidine-1-carboxylate
CID 58456721
tert-butyl 3-[(2-methylimidazol-1-yl)methyl]azetidine-1-carboxylate
CID 154882833
tert-butyl (3R)-3-[[4-(difluoromethoxy)-2-pyridinyl]oxy]piperidine-1-carboxylate
CID 144697957
tert-butyl 3-[(6-cyano-3-pyridinyl)oxy]azetidine-1-carboxylate
CID 162385936
tert-butyl 3-(4-hydroxyphenoxy)azetidine-1-carboxylate
CID 162516277
tert-butyl (3R)-3-pyridazin-3-yloxypyrrolidine-1-carboxylate
CID 129411647

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-[6-[3-oxo-4-(triazol-1-yl)-1H-pyrazol-2-yl]pyrimidin-4-yl]oxyazetidine-1-carboxylate;methane?
The IUPAC name of tert-butyl 3-[6-[3-oxo-4-(triazol-1-yl)-1H-pyrazol-2-yl]pyrimidin-4-yl]oxyazetidine-1-carboxylate;methane (CID 160672930) is tert-butyl 3-[6-[3-oxo-4-(triazol-1-yl)-1H-pyrazol-2-yl]pyrimidin-4-yl]oxyazetidine-1-carboxylate;methane.
What is the SMILES notation for tert-butyl 3-[6-[3-oxo-4-(triazol-1-yl)-1H-pyrazol-2-yl]pyrimidin-4-yl]oxyazetidine-1-carboxylate;methane?
The canonical SMILES for tert-butyl 3-[6-[3-oxo-4-(triazol-1-yl)-1H-pyrazol-2-yl]pyrimidin-4-yl]oxyazetidine-1-carboxylate;methane is C.CC(C)(C)OC(=O)N1CC(Oc2cc(-n3[nH]cc(-n4ccnn4)c3=O)ncn2)C1.
What is the InChIKey of tert-butyl 3-[6-[3-oxo-4-(triazol-1-yl)-1H-pyrazol-2-yl]pyrimidin-4-yl]oxyazetidine-1-carboxylate;methane?
The InChIKey is RNDWFWTZPNZDOJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20N8O4.CH4/c1-17(2,3)29-16(27)23-8-11(9-23)28-14-6-13(18-10-19-14)25-15(26)12(7-21-25)24-5-4-20-22-24;/h4-7,10-11,21H,8-9H2,1-3H3;1H4.
What are the key properties of tert-butyl 3-[6-[3-oxo-4-(triazol-1-yl)-1H-pyrazol-2-yl]pyrimidin-4-yl]oxyazetidine-1-carboxylate;methane?
tert-butyl 3-[6-[3-oxo-4-(triazol-1-yl)-1H-pyrazol-2-yl]pyrimidin-4-yl]oxyazetidine-1-carboxylate;methane has a molecular weight of 416.44 g/mol, XLogP of 1.17, 4 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-[6-[3-oxo-4-(triazol-1-yl)-1H-pyrazol-2-yl]pyrimidin-4-yl]oxyazetidine-1-carboxylate;methane is sourced from PubChem (CID 160672930), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).