tert-butyl 3-(2-aminopyrimidin-4-yl)azetidine-1-carboxylate

C12H18N4O2 — CID 136575896

IUPACtert-butyl 3-(2-aminopyrimidin-4-yl)azetidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CC(c2ccnc(N)n2)C1
InChIInChI=1S/C12H18N4O2/c1-12(2,3)18-11(17)16-6-8(7-16)9-4-5-14-10(13)15-9/h4-5,8H,6-7H2,1-3H3,(H2,13,14,15)
InChIKeyCKUFBOFYDLYEGL-UHFFFAOYSA-N
MW250.30 g/mol
LogP1.39
Rot. Bonds1

About tert-butyl 3-(2-aminopyrimidin-4-yl)azetidine-1-carboxylate

tert-butyl 3-(2-aminopyrimidin-4-yl)azetidine-1-carboxylate (PubChem CID 136575896) has the molecular formula C12H18N4O2 and a molecular weight of 250.30 g/mol. Its IUPAC name is tert-butyl 3-(2-aminopyrimidin-4-yl)azetidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 3-(2-aminopyrimidin-4-yl)azetidine-1-carboxylate
PubChem CID136575896
Molecular FormulaC12H18N4O2
Molecular Weight250.30 g/mol
Exact Mass250.14
IUPAC Nametert-butyl 3-(2-aminopyrimidin-4-yl)azetidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CC(c2ccnc(N)n2)C1
InChIInChI=1S/C12H18N4O2/c1-12(2,3)18-11(17)16-6-8(7-16)9-4-5-14-10(13)15-9/h4-5,8H,6-7H2,1-3H3,(H2,13,14,15)
InChIKeyCKUFBOFYDLYEGL-UHFFFAOYSA-N
XLogP1.39
TPSA81.34 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.30
LogP ≤ 51.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-(2-aminopyrimidin-4-yl)azetidine-1-carboxylate?
The IUPAC name of tert-butyl 3-(2-aminopyrimidin-4-yl)azetidine-1-carboxylate (CID 136575896) is tert-butyl 3-(2-aminopyrimidin-4-yl)azetidine-1-carboxylate.
What is the SMILES notation for tert-butyl 3-(2-aminopyrimidin-4-yl)azetidine-1-carboxylate?
The canonical SMILES for tert-butyl 3-(2-aminopyrimidin-4-yl)azetidine-1-carboxylate is CC(C)(C)OC(=O)N1CC(c2ccnc(N)n2)C1.
What is the InChIKey of tert-butyl 3-(2-aminopyrimidin-4-yl)azetidine-1-carboxylate?
The InChIKey is CKUFBOFYDLYEGL-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18N4O2/c1-12(2,3)18-11(17)16-6-8(7-16)9-4-5-14-10(13)15-9/h4-5,8H,6-7H2,1-3H3,(H2,13,14,15).
What are the key properties of tert-butyl 3-(2-aminopyrimidin-4-yl)azetidine-1-carboxylate?
tert-butyl 3-(2-aminopyrimidin-4-yl)azetidine-1-carboxylate has a molecular weight of 250.30 g/mol, XLogP of 1.39, 1 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-(2-aminopyrimidin-4-yl)azetidine-1-carboxylate is sourced from PubChem (CID 136575896), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).