tert-butyl 2-[[6-(2,2,2-trifluoroethyl)pyrimidin-4-yl]amino]acetate

C12H16F3N3O2 — CID 126849988

IUPACtert-butyl 2-[[6-(2,2,2-trifluoroethyl)pyrimidin-4-yl]amino]acetate
SMILESCC(C)(C)OC(=O)CNc1cc(CC(F)(F)F)ncn1
InChIInChI=1S/C12H16F3N3O2/c1-11(2,3)20-10(19)6-16-9-4-8(17-7-18-9)5-12(13,14)15/h4,7H,5-6H2,1-3H3,(H,16,17,18)
InChIKeyAHICDVFCPQZDSE-UHFFFAOYSA-N
MW291.27 g/mol
LogP2.34
Rot. Bonds4

About tert-butyl 2-[[6-(2,2,2-trifluoroethyl)pyrimidin-4-yl]amino]acetate

tert-butyl 2-[[6-(2,2,2-trifluoroethyl)pyrimidin-4-yl]amino]acetate (PubChem CID 126849988) has the molecular formula C12H16F3N3O2 and a molecular weight of 291.27 g/mol. Its IUPAC name is tert-butyl 2-[[6-(2,2,2-trifluoroethyl)pyrimidin-4-yl]amino]acetate.

Molecular Properties

Compound Nametert-butyl 2-[[6-(2,2,2-trifluoroethyl)pyrimidin-4-yl]amino]acetate
PubChem CID126849988
Molecular FormulaC12H16F3N3O2
Molecular Weight291.27 g/mol
Exact Mass291.12
IUPAC Nametert-butyl 2-[[6-(2,2,2-trifluoroethyl)pyrimidin-4-yl]amino]acetate
SMILESCC(C)(C)OC(=O)CNc1cc(CC(F)(F)F)ncn1
InChIInChI=1S/C12H16F3N3O2/c1-11(2,3)20-10(19)6-16-9-4-8(17-7-18-9)5-12(13,14)15/h4,7H,5-6H2,1-3H3,(H,16,17,18)
InChIKeyAHICDVFCPQZDSE-UHFFFAOYSA-N
XLogP2.34
TPSA64.11 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.27
LogP ≤ 52.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

methyl 2-[(6-propylpyrimidin-4-yl)amino]acetate
CID 61240139
ethyl 5-amino-1-[6-[[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]pyrimidin-4-yl]pyrazole-4-carboxylate
CID 68707711
2-[(6-ethylpyrimidin-4-yl)amino]acetic acid
CID 61236041
tert-butyl 2-[(5-bromo-2-pyridinyl)amino]acetate
CID 54591947
tert-butyl 2-[(4,6-dimethylpyrimidin-2-yl)amino]acetate
CID 143675559
tert-butyl 2-[6-(ethylamino)pyrimidin-4-yl]sulfanylacetate
CID 116688327
2-[[6-(ethoxymethyl)pyrimidin-4-yl]amino]acetamide
CID 126848383
methyl 2-[(6-propan-2-ylpyrimidin-4-yl)amino]acetate
CID 55151659
benzyl 2-[[6-(ethoxymethyl)pyrimidin-4-yl]amino]acetate
CID 126849644
N-tert-butyl-2-[(6-methylpyrimidin-4-yl)amino]acetamide
CID 78954650
tert-butyl 2-[(6-methyl-3-pyridinyl)amino]acetate
CID 148647674
tert-butyl 2-(4-bromo-2,6-difluoroanilino)acetate
CID 65467828

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[[6-(2,2,2-trifluoroethyl)pyrimidin-4-yl]amino]acetate?
The IUPAC name of tert-butyl 2-[[6-(2,2,2-trifluoroethyl)pyrimidin-4-yl]amino]acetate (CID 126849988) is tert-butyl 2-[[6-(2,2,2-trifluoroethyl)pyrimidin-4-yl]amino]acetate.
What is the SMILES notation for tert-butyl 2-[[6-(2,2,2-trifluoroethyl)pyrimidin-4-yl]amino]acetate?
The canonical SMILES for tert-butyl 2-[[6-(2,2,2-trifluoroethyl)pyrimidin-4-yl]amino]acetate is CC(C)(C)OC(=O)CNc1cc(CC(F)(F)F)ncn1.
What is the InChIKey of tert-butyl 2-[[6-(2,2,2-trifluoroethyl)pyrimidin-4-yl]amino]acetate?
The InChIKey is AHICDVFCPQZDSE-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16F3N3O2/c1-11(2,3)20-10(19)6-16-9-4-8(17-7-18-9)5-12(13,14)15/h4,7H,5-6H2,1-3H3,(H,16,17,18).
What are the key properties of tert-butyl 2-[[6-(2,2,2-trifluoroethyl)pyrimidin-4-yl]amino]acetate?
tert-butyl 2-[[6-(2,2,2-trifluoroethyl)pyrimidin-4-yl]amino]acetate has a molecular weight of 291.27 g/mol, XLogP of 2.34, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-[[6-(2,2,2-trifluoroethyl)pyrimidin-4-yl]amino]acetate is sourced from PubChem (CID 126849988), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).