tert-butyl 3-[(6-chloro-2-methylpyrimidin-4-yl)amino]azetidine-1-carboxylate

C13H19ClN4O2 — CID 121204754

IUPACtert-butyl 3-[(6-chloro-2-methylpyrimidin-4-yl)amino]azetidine-1-carboxylate
SMILESCc1nc(Cl)cc(NC2CN(C(=O)OC(C)(C)C)C2)n1
InChIInChI=1S/C13H19ClN4O2/c1-8-15-10(14)5-11(16-8)17-9-6-18(7-9)12(19)20-13(2,3)4/h5,9H,6-7H2,1-4H3,(H,15,16,17)
InChIKeyKWVBVLUDQHNJOI-UHFFFAOYSA-N
MW298.77 g/mol
LogP2.47
Rot. Bonds2

About tert-butyl 3-[(6-chloro-2-methylpyrimidin-4-yl)amino]azetidine-1-carboxylate

tert-butyl 3-[(6-chloro-2-methylpyrimidin-4-yl)amino]azetidine-1-carboxylate (PubChem CID 121204754) has the molecular formula C13H19ClN4O2 and a molecular weight of 298.77 g/mol. Its IUPAC name is tert-butyl 3-[(6-chloro-2-methylpyrimidin-4-yl)amino]azetidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 3-[(6-chloro-2-methylpyrimidin-4-yl)amino]azetidine-1-carboxylate
PubChem CID121204754
Molecular FormulaC13H19ClN4O2
Molecular Weight298.77 g/mol
Exact Mass298.12
IUPAC Nametert-butyl 3-[(6-chloro-2-methylpyrimidin-4-yl)amino]azetidine-1-carboxylate
SMILESCc1nc(Cl)cc(NC2CN(C(=O)OC(C)(C)C)C2)n1
InChIInChI=1S/C13H19ClN4O2/c1-8-15-10(14)5-11(16-8)17-9-6-18(7-9)12(19)20-13(2,3)4/h5,9H,6-7H2,1-4H3,(H,15,16,17)
InChIKeyKWVBVLUDQHNJOI-UHFFFAOYSA-N
XLogP2.47
TPSA67.35 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.77
LogP ≤ 52.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-[(6-chloro-2-methylpyrimidin-4-yl)amino]azetidine-1-carboxylate?
The IUPAC name of tert-butyl 3-[(6-chloro-2-methylpyrimidin-4-yl)amino]azetidine-1-carboxylate (CID 121204754) is tert-butyl 3-[(6-chloro-2-methylpyrimidin-4-yl)amino]azetidine-1-carboxylate.
What is the SMILES notation for tert-butyl 3-[(6-chloro-2-methylpyrimidin-4-yl)amino]azetidine-1-carboxylate?
The canonical SMILES for tert-butyl 3-[(6-chloro-2-methylpyrimidin-4-yl)amino]azetidine-1-carboxylate is Cc1nc(Cl)cc(NC2CN(C(=O)OC(C)(C)C)C2)n1.
What is the InChIKey of tert-butyl 3-[(6-chloro-2-methylpyrimidin-4-yl)amino]azetidine-1-carboxylate?
The InChIKey is KWVBVLUDQHNJOI-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19ClN4O2/c1-8-15-10(14)5-11(16-8)17-9-6-18(7-9)12(19)20-13(2,3)4/h5,9H,6-7H2,1-4H3,(H,15,16,17).
What are the key properties of tert-butyl 3-[(6-chloro-2-methylpyrimidin-4-yl)amino]azetidine-1-carboxylate?
tert-butyl 3-[(6-chloro-2-methylpyrimidin-4-yl)amino]azetidine-1-carboxylate has a molecular weight of 298.77 g/mol, XLogP of 2.47, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-[(6-chloro-2-methylpyrimidin-4-yl)amino]azetidine-1-carboxylate is sourced from PubChem (CID 121204754), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).