tert-butyl 3-[(2-cyanopyrimidin-4-yl)amino]azetidine-1-carboxylate

C13H17N5O2 — CID 171599537

IUPACtert-butyl 3-[(2-cyanopyrimidin-4-yl)amino]azetidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CC(Nc2ccnc(C#N)n2)C1
InChIInChI=1S/C13H17N5O2/c1-13(2,3)20-12(19)18-7-9(8-18)16-10-4-5-15-11(6-14)17-10/h4-5,9H,7-8H2,1-3H3,(H,15,16,17)
InChIKeyNWIUDFFBLUYFMA-UHFFFAOYSA-N
MW275.31 g/mol
LogP1.38
Rot. Bonds2

About tert-butyl 3-[(2-cyanopyrimidin-4-yl)amino]azetidine-1-carboxylate

tert-butyl 3-[(2-cyanopyrimidin-4-yl)amino]azetidine-1-carboxylate (PubChem CID 171599537) has the molecular formula C13H17N5O2 and a molecular weight of 275.31 g/mol. Its IUPAC name is tert-butyl 3-[(2-cyanopyrimidin-4-yl)amino]azetidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 3-[(2-cyanopyrimidin-4-yl)amino]azetidine-1-carboxylate
PubChem CID171599537
Molecular FormulaC13H17N5O2
Molecular Weight275.31 g/mol
Exact Mass275.14
IUPAC Nametert-butyl 3-[(2-cyanopyrimidin-4-yl)amino]azetidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CC(Nc2ccnc(C#N)n2)C1
InChIInChI=1S/C13H17N5O2/c1-13(2,3)20-12(19)18-7-9(8-18)16-10-4-5-15-11(6-14)17-10/h4-5,9H,7-8H2,1-3H3,(H,15,16,17)
InChIKeyNWIUDFFBLUYFMA-UHFFFAOYSA-N
XLogP1.38
TPSA91.14 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.31
LogP ≤ 51.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

2-[[1-[(2-methylpropan-2-yl)oxycarbonyl]azetidin-3-yl]amino]pyridine-4-carboxylic acid
CID 118918262
N-(azetidin-3-yl)-4-methylpyridin-2-amine;tert-butyl 3-[(4-methyl-2-pyridinyl)amino]azetidine-1-carboxylate
CID 157219072
tert-butyl (3R)-3-[(5-cyano-2-pyridinyl)amino]pyrrolidine-1-carboxylate
CID 66884944
tert-butyl 3-[(6-chloropyridazin-3-yl)amino]azetidine-1-carboxylate
CID 146078205
tert-butyl (3S)-3-[[2-(6-cyanoimidazo[1,2-a]pyridin-3-yl)pyrimidin-4-yl]amino]piperidine-1-carboxylate
CID 67241993
tert-butyl 3-[(5-trimethylstannylpyrazin-2-yl)amino]azetidine-1-carboxylate
CID 169008754
tert-butyl 3-(2-cyano-4-pyridinyl)azetidine-1-carboxylate
CID 156819069
tert-butyl (3S)-3-[(3-cyano-2-pyridinyl)amino]pyrrolidine-1-carboxylate
CID 71629238
tert-butyl (3S)-3-[(4-chloropyrimidin-2-yl)amino]pyrrolidine-1-carboxylate
CID 71629236
tert-butyl (3S)-3-[(4-methyl-2-pyridinyl)amino]piperidine-1-carboxylate
CID 26385053
tert-butyl 3-[2-cyano-4-(trifluoromethyl)anilino]azetidine-1-carboxylate
CID 113353594
4-[[1-[(2-methylpropan-2-yl)oxycarbonyl]azetidin-3-yl]amino]benzoic acid
CID 63302717

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-[(2-cyanopyrimidin-4-yl)amino]azetidine-1-carboxylate?
The IUPAC name of tert-butyl 3-[(2-cyanopyrimidin-4-yl)amino]azetidine-1-carboxylate (CID 171599537) is tert-butyl 3-[(2-cyanopyrimidin-4-yl)amino]azetidine-1-carboxylate.
What is the SMILES notation for tert-butyl 3-[(2-cyanopyrimidin-4-yl)amino]azetidine-1-carboxylate?
The canonical SMILES for tert-butyl 3-[(2-cyanopyrimidin-4-yl)amino]azetidine-1-carboxylate is CC(C)(C)OC(=O)N1CC(Nc2ccnc(C#N)n2)C1.
What is the InChIKey of tert-butyl 3-[(2-cyanopyrimidin-4-yl)amino]azetidine-1-carboxylate?
The InChIKey is NWIUDFFBLUYFMA-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17N5O2/c1-13(2,3)20-12(19)18-7-9(8-18)16-10-4-5-15-11(6-14)17-10/h4-5,9H,7-8H2,1-3H3,(H,15,16,17).
What are the key properties of tert-butyl 3-[(2-cyanopyrimidin-4-yl)amino]azetidine-1-carboxylate?
tert-butyl 3-[(2-cyanopyrimidin-4-yl)amino]azetidine-1-carboxylate has a molecular weight of 275.31 g/mol, XLogP of 1.38, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-[(2-cyanopyrimidin-4-yl)amino]azetidine-1-carboxylate is sourced from PubChem (CID 171599537), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).