tert-butyl 3-(4,6-dimethylpyrimidin-2-yl)-3,6-diazabicyclo[3.1.1]heptane-6-carboxylate

C16H24N4O2 — CID 172880498

IUPACtert-butyl 3-(4,6-dimethylpyrimidin-2-yl)-3,6-diazabicyclo[3.1.1]heptane-6-carboxylate
SMILESCc1cc(C)nc(N2CC3CC(C2)N3C(=O)OC(C)(C)C)n1
InChIInChI=1S/C16H24N4O2/c1-10-6-11(2)18-14(17-10)19-8-12-7-13(9-19)20(12)15(21)22-16(3,4)5/h6,12-13H,7-9H2,1-5H3
InChIKeyVQSILEWMKQWRDR-UHFFFAOYSA-N
MW304.39 g/mol
LogP2.29
Rot. Bonds1

About tert-butyl 3-(4,6-dimethylpyrimidin-2-yl)-3,6-diazabicyclo[3.1.1]heptane-6-carboxylate

tert-butyl 3-(4,6-dimethylpyrimidin-2-yl)-3,6-diazabicyclo[3.1.1]heptane-6-carboxylate (PubChem CID 172880498) has the molecular formula C16H24N4O2 and a molecular weight of 304.39 g/mol. Its IUPAC name is tert-butyl 3-(4,6-dimethylpyrimidin-2-yl)-3,6-diazabicyclo[3.1.1]heptane-6-carboxylate.

Molecular Properties

Compound Nametert-butyl 3-(4,6-dimethylpyrimidin-2-yl)-3,6-diazabicyclo[3.1.1]heptane-6-carboxylate
PubChem CID172880498
Molecular FormulaC16H24N4O2
Molecular Weight304.39 g/mol
Exact Mass304.19
IUPAC Nametert-butyl 3-(4,6-dimethylpyrimidin-2-yl)-3,6-diazabicyclo[3.1.1]heptane-6-carboxylate
SMILESCc1cc(C)nc(N2CC3CC(C2)N3C(=O)OC(C)(C)C)n1
InChIInChI=1S/C16H24N4O2/c1-10-6-11(2)18-14(17-10)19-8-12-7-13(9-19)20(12)15(21)22-16(3,4)5/h6,12-13H,7-9H2,1-5H3
InChIKeyVQSILEWMKQWRDR-UHFFFAOYSA-N
XLogP2.29
TPSA58.56 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.39
LogP ≤ 52.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze tert-butyl 3-(4,6-dimethylpyrimidin-2-yl)-3,6-diazabicyclo[3.1.1]heptane-6-carboxylate with MolForge

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Related Compounds

tert-butyl 3-(3-aminophenyl)-3,6-diazabicyclo[3.1.1]heptane-6-carboxylate
CID 84814701
tert-butyl (1S,5R)-3-(2-chloro-6-methylpyrimidin-4-yl)-3,8-diazabicyclo[3.2.1]octane-8-carboxylate
CID 156777026
tert-butyl 3-methyl-3,6-diazabicyclo[3.1.1]heptane-6-carboxylate
CID 126759795
tert-butyl 3-[5-bromo-8-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyridin-2-yl]-3,6-diazabicyclo[3.1.1]heptane-6-carboxylate
CID 153381932
(2R)-1-(4,6-dimethylpyrimidin-2-yl)-4-[(2-methylpropan-2-yl)oxycarbonyl]piperazine-2-carboxylic acid
CID 95731983
tert-butyl 3-propanoyl-3,6-diazabicyclo[3.1.1]heptane-6-carboxylate
CID 69445076
tert-butyl 3-(7-bromo-5-methoxy-1,3-benzoxazol-2-yl)-3,6-diazabicyclo[3.1.1]heptane-6-carboxylate
CID 142396644
tert-butyl 3-(3-ethyl-4-nitrophenyl)-3,6-diazabicyclo[3.1.1]heptane-6-carboxylate
CID 170317861
tert-butyl 3,6-diazabicyclo[3.1.1]heptane-6-carboxylate;hydrochloride
CID 71721058
tert-butyl (5S)-3-hydroxy-6-azabicyclo[3.1.1]heptane-6-carboxylate
CID 176763808
tert-butyl (5R)-6-azabicyclo[3.1.1]heptane-6-carboxylate
CID 169176648
tert-butyl 6-methyl-2,6-diazatricyclo[3.3.1.13,7]decane-2-carboxylate
CID 71545696

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-(4,6-dimethylpyrimidin-2-yl)-3,6-diazabicyclo[3.1.1]heptane-6-carboxylate?
The IUPAC name of tert-butyl 3-(4,6-dimethylpyrimidin-2-yl)-3,6-diazabicyclo[3.1.1]heptane-6-carboxylate (CID 172880498) is tert-butyl 3-(4,6-dimethylpyrimidin-2-yl)-3,6-diazabicyclo[3.1.1]heptane-6-carboxylate.
What is the SMILES notation for tert-butyl 3-(4,6-dimethylpyrimidin-2-yl)-3,6-diazabicyclo[3.1.1]heptane-6-carboxylate?
The canonical SMILES for tert-butyl 3-(4,6-dimethylpyrimidin-2-yl)-3,6-diazabicyclo[3.1.1]heptane-6-carboxylate is Cc1cc(C)nc(N2CC3CC(C2)N3C(=O)OC(C)(C)C)n1.
What is the InChIKey of tert-butyl 3-(4,6-dimethylpyrimidin-2-yl)-3,6-diazabicyclo[3.1.1]heptane-6-carboxylate?
The InChIKey is VQSILEWMKQWRDR-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H24N4O2/c1-10-6-11(2)18-14(17-10)19-8-12-7-13(9-19)20(12)15(21)22-16(3,4)5/h6,12-13H,7-9H2,1-5H3.
What are the key properties of tert-butyl 3-(4,6-dimethylpyrimidin-2-yl)-3,6-diazabicyclo[3.1.1]heptane-6-carboxylate?
tert-butyl 3-(4,6-dimethylpyrimidin-2-yl)-3,6-diazabicyclo[3.1.1]heptane-6-carboxylate has a molecular weight of 304.39 g/mol, XLogP of 2.29, 1 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-(4,6-dimethylpyrimidin-2-yl)-3,6-diazabicyclo[3.1.1]heptane-6-carboxylate is sourced from PubChem (CID 172880498), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).