tert-butyl 6-[[(5-chloropyrimidin-2-yl)amino]methyl]-5-azaspiro[2.4]heptane-5-carboxylate

C16H23ClN4O2 — CID 66848865

IUPACtert-butyl 6-[[(5-chloropyrimidin-2-yl)amino]methyl]-5-azaspiro[2.4]heptane-5-carboxylate
SMILESCC(C)(C)OC(=O)N1CC2(CC2)CC1CNc1ncc(Cl)cn1
InChIInChI=1S/C16H23ClN4O2/c1-15(2,3)23-14(22)21-10-16(4-5-16)6-12(21)9-20-13-18-7-11(17)8-19-13/h7-8,12H,4-6,9-10H2,1-3H3,(H,18,19,20)
InChIKeyDFQHMWMOBAHXMZ-UHFFFAOYSA-N
MW338.84 g/mol
LogP3.33
Rot. Bonds3

About tert-butyl 6-[[(5-chloropyrimidin-2-yl)amino]methyl]-5-azaspiro[2.4]heptane-5-carboxylate

tert-butyl 6-[[(5-chloropyrimidin-2-yl)amino]methyl]-5-azaspiro[2.4]heptane-5-carboxylate (PubChem CID 66848865) has the molecular formula C16H23ClN4O2 and a molecular weight of 338.84 g/mol. Its IUPAC name is tert-butyl 6-[[(5-chloropyrimidin-2-yl)amino]methyl]-5-azaspiro[2.4]heptane-5-carboxylate.

Molecular Properties

Compound Nametert-butyl 6-[[(5-chloropyrimidin-2-yl)amino]methyl]-5-azaspiro[2.4]heptane-5-carboxylate
PubChem CID66848865
Molecular FormulaC16H23ClN4O2
Molecular Weight338.84 g/mol
Exact Mass338.15
IUPAC Nametert-butyl 6-[[(5-chloropyrimidin-2-yl)amino]methyl]-5-azaspiro[2.4]heptane-5-carboxylate
SMILESCC(C)(C)OC(=O)N1CC2(CC2)CC1CNc1ncc(Cl)cn1
InChIInChI=1S/C16H23ClN4O2/c1-15(2,3)23-14(22)21-10-16(4-5-16)6-12(21)9-20-13-18-7-11(17)8-19-13/h7-8,12H,4-6,9-10H2,1-3H3,(H,18,19,20)
InChIKeyDFQHMWMOBAHXMZ-UHFFFAOYSA-N
XLogP3.33
TPSA67.35 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.84
LogP ≤ 53.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze tert-butyl 6-[[(5-chloropyrimidin-2-yl)amino]methyl]-5-azaspiro[2.4]heptane-5-carboxylate with MolForge

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Launch Full Analysis

Related Compounds

tert-butyl 7-[[(5-fluoropyrimidin-2-yl)amino]methyl]-6-azaspiro[2.5]octane-6-carboxylate
CID 67498621
tert-butyl 7-[[(5-chloro-2-pyridinyl)amino]methyl]-6-azaspiro[2.5]octane-6-carboxylate
CID 67497681
tert-butyl 7-[[(4,6-difluoropyrimidin-2-yl)amino]methyl]-6-azaspiro[2.5]octane-6-carboxylate
CID 67497787
tert-butyl (2S)-2-[[(5-methylpyrimidin-2-yl)amino]methyl]pyrrolidine-1-carboxylate
CID 123611889
tert-butyl (2S)-2-[[[5-[4-[2-[[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]methylamino]pyrimidin-5-yl]phenyl]pyrimidin-2-yl]amino]methyl]pyrrolidine-1-carboxylate;sulfane
CID 161106322
benzyl (2S,3R)-2-[[(5-chloropyrimidin-2-yl)amino]methyl]-5,5-difluoro-3-methylpiperidine-1-carboxylate
CID 130342154
tert-butyl 2-methyl-2-[[[5-[4-[2-[[1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]methylamino]pyrimidin-5-yl]phenyl]pyrimidin-2-yl]amino]methyl]pyrrolidine-1-carboxylate
CID 123774890
tert-butyl 6-prop-1-en-2-yl-5-azaspiro[2.4]heptane-5-carboxylate
CID 118333554
tert-butyl 2-[[(4-chloropyrimidin-2-yl)amino]methyl]piperidine-1-carboxylate
CID 71631683
tert-butyl 2-[(5-chloropyrimidin-2-yl)sulfinylmethyl]piperidine-1-carboxylate
CID 71631860
tert-butyl 6-[5-(4-bromophenyl)-1H-imidazol-2-yl]-5-azaspiro[2.4]heptane-5-carboxylate
CID 66620372
tert-butyl (2R)-2-[[(2-chloro-6-methylpyrimidin-4-yl)amino]methyl]pyrrolidine-1-carboxylate
CID 95732030

Frequently Asked Questions

What is the IUPAC name of tert-butyl 6-[[(5-chloropyrimidin-2-yl)amino]methyl]-5-azaspiro[2.4]heptane-5-carboxylate?
The IUPAC name of tert-butyl 6-[[(5-chloropyrimidin-2-yl)amino]methyl]-5-azaspiro[2.4]heptane-5-carboxylate (CID 66848865) is tert-butyl 6-[[(5-chloropyrimidin-2-yl)amino]methyl]-5-azaspiro[2.4]heptane-5-carboxylate.
What is the SMILES notation for tert-butyl 6-[[(5-chloropyrimidin-2-yl)amino]methyl]-5-azaspiro[2.4]heptane-5-carboxylate?
The canonical SMILES for tert-butyl 6-[[(5-chloropyrimidin-2-yl)amino]methyl]-5-azaspiro[2.4]heptane-5-carboxylate is CC(C)(C)OC(=O)N1CC2(CC2)CC1CNc1ncc(Cl)cn1.
What is the InChIKey of tert-butyl 6-[[(5-chloropyrimidin-2-yl)amino]methyl]-5-azaspiro[2.4]heptane-5-carboxylate?
The InChIKey is DFQHMWMOBAHXMZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23ClN4O2/c1-15(2,3)23-14(22)21-10-16(4-5-16)6-12(21)9-20-13-18-7-11(17)8-19-13/h7-8,12H,4-6,9-10H2,1-3H3,(H,18,19,20).
What are the key properties of tert-butyl 6-[[(5-chloropyrimidin-2-yl)amino]methyl]-5-azaspiro[2.4]heptane-5-carboxylate?
tert-butyl 6-[[(5-chloropyrimidin-2-yl)amino]methyl]-5-azaspiro[2.4]heptane-5-carboxylate has a molecular weight of 338.84 g/mol, XLogP of 3.33, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 6-[[(5-chloropyrimidin-2-yl)amino]methyl]-5-azaspiro[2.4]heptane-5-carboxylate is sourced from PubChem (CID 66848865), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).