2,2,2-trifluoroethyl 3-(2-aminopyrimidin-4-yl)azetidine-1-carboxylate

C10H11F3N4O2 — CID 138009384

IUPAC2,2,2-trifluoroethyl 3-(2-aminopyrimidin-4-yl)azetidine-1-carboxylate
SMILESNc1nccc(C2CN(C(=O)OCC(F)(F)F)C2)n1
InChIInChI=1S/C10H11F3N4O2/c11-10(12,13)5-19-9(18)17-3-6(4-17)7-1-2-15-8(14)16-7/h1-2,6H,3-5H2,(H2,14,15,16)
InChIKeyBYMXYIPJIQVTFN-UHFFFAOYSA-N
MW276.22 g/mol
LogP1.16
Rot. Bonds2

About 2,2,2-trifluoroethyl 3-(2-aminopyrimidin-4-yl)azetidine-1-carboxylate

2,2,2-trifluoroethyl 3-(2-aminopyrimidin-4-yl)azetidine-1-carboxylate (PubChem CID 138009384) has the molecular formula C10H11F3N4O2 and a molecular weight of 276.22 g/mol. Its IUPAC name is 2,2,2-trifluoroethyl 3-(2-aminopyrimidin-4-yl)azetidine-1-carboxylate.

Molecular Properties

Compound Name2,2,2-trifluoroethyl 3-(2-aminopyrimidin-4-yl)azetidine-1-carboxylate
PubChem CID138009384
Molecular FormulaC10H11F3N4O2
Molecular Weight276.22 g/mol
Exact Mass276.08
IUPAC Name2,2,2-trifluoroethyl 3-(2-aminopyrimidin-4-yl)azetidine-1-carboxylate
SMILESNc1nccc(C2CN(C(=O)OCC(F)(F)F)C2)n1
InChIInChI=1S/C10H11F3N4O2/c11-10(12,13)5-19-9(18)17-3-6(4-17)7-1-2-15-8(14)16-7/h1-2,6H,3-5H2,(H2,14,15,16)
InChIKeyBYMXYIPJIQVTFN-UHFFFAOYSA-N
XLogP1.16
TPSA81.34 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.22
LogP ≤ 51.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

1,1,1,3,3,3-Hexafluoropropan-2-yl 3-(2-morpholin-4-ylpyrimidin-4-yl)azetidine-1-carboxylate
CID 137634001
Tert-butyl 3-(2-chloropyrimidin-4-yl)azetidine-1-carboxylate
CID 118464538
1-[3-[2-(Dimethylamino)pyrimidin-4-yl]azetidin-1-yl]-2-hydroxyethanone
CID 73439360
Ethyl 4-{[4-(3,3,3-trifluoropropyl)pyrimidin-2-YL]amino}piperidine-1-carboxylate
CID 56861108
tert-Butyl 3-(2-aminopyrimidin-4-yl)azetidine-1-carboxylate
CID 136575896
4-[1-[4-Methyl-6-(trifluoromethyl)pyrimidin-2-yl]azetidin-3-yl]pyrimidin-2-amine
CID 138009100
N-[2-[2-(trifluoromethyl)pyrimidin-4-yl]propyl]acetamide
CID 66910967
4-Propan-2-yl-2-(2,2,2-trifluoroethoxy)pyrimidine
CID 90379560
2-(2,2-Difluoropropoxy)-4-propan-2-ylpyrimidine
CID 117605998
1-[3-(2-Aminopyrimidin-4-yl)pyrrolidin-1-yl]-2,2-difluoroethanone
CID 144740225
4-amino-N-[(2-aminopyrimidin-4-yl)methyl]-5,5,5-trifluoro-2-imino-N-(oxetan-3-ylmethyl)pent-3-enamide
CID 153213058
4-(Azetidin-3-yl)-2-methylpyrimidine;tris(2,2,2-trifluoroacetic acid)
CID 157131032

Frequently Asked Questions

What is the IUPAC name of 2,2,2-trifluoroethyl 3-(2-aminopyrimidin-4-yl)azetidine-1-carboxylate?
The IUPAC name of 2,2,2-trifluoroethyl 3-(2-aminopyrimidin-4-yl)azetidine-1-carboxylate (CID 138009384) is 2,2,2-trifluoroethyl 3-(2-aminopyrimidin-4-yl)azetidine-1-carboxylate.
What is the SMILES notation for 2,2,2-trifluoroethyl 3-(2-aminopyrimidin-4-yl)azetidine-1-carboxylate?
The canonical SMILES for 2,2,2-trifluoroethyl 3-(2-aminopyrimidin-4-yl)azetidine-1-carboxylate is Nc1nccc(C2CN(C(=O)OCC(F)(F)F)C2)n1.
What is the InChIKey of 2,2,2-trifluoroethyl 3-(2-aminopyrimidin-4-yl)azetidine-1-carboxylate?
The InChIKey is BYMXYIPJIQVTFN-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H11F3N4O2/c11-10(12,13)5-19-9(18)17-3-6(4-17)7-1-2-15-8(14)16-7/h1-2,6H,3-5H2,(H2,14,15,16).
What are the key properties of 2,2,2-trifluoroethyl 3-(2-aminopyrimidin-4-yl)azetidine-1-carboxylate?
2,2,2-trifluoroethyl 3-(2-aminopyrimidin-4-yl)azetidine-1-carboxylate has a molecular weight of 276.22 g/mol, XLogP of 1.16, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2,2-trifluoroethyl 3-(2-aminopyrimidin-4-yl)azetidine-1-carboxylate is sourced from PubChem (CID 138009384), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).