2,2,2-trifluoroethyl 4-[(2,6-dimethoxypyrimidin-4-yl)amino]-4-oxobutanoate

C12H14F3N3O5 — CID 3297897

IUPAC2,2,2-trifluoroethyl 4-[(2,6-dimethoxypyrimidin-4-yl)amino]-4-oxobutanoate
SMILESCOc1cc(NC(=O)CCC(=O)OCC(F)(F)F)nc(OC)n1
InChIInChI=1S/C12H14F3N3O5/c1-21-9-5-7(17-11(18-9)22-2)16-8(19)3-4-10(20)23-6-12(13,14)15/h5H,3-4,6H2,1-2H3,(H,16,17,18,19)
InChIKeyKXMJXCAUEKMHPB-UHFFFAOYSA-N
MW337.25 g/mol
LogP1.32
Rot. Bonds7

About 2,2,2-trifluoroethyl 4-[(2,6-dimethoxypyrimidin-4-yl)amino]-4-oxobutanoate

2,2,2-trifluoroethyl 4-[(2,6-dimethoxypyrimidin-4-yl)amino]-4-oxobutanoate (PubChem CID 3297897) has the molecular formula C12H14F3N3O5 and a molecular weight of 337.25 g/mol. Its IUPAC name is 2,2,2-trifluoroethyl 4-[(2,6-dimethoxypyrimidin-4-yl)amino]-4-oxobutanoate.

Molecular Properties

Compound Name2,2,2-trifluoroethyl 4-[(2,6-dimethoxypyrimidin-4-yl)amino]-4-oxobutanoate
PubChem CID3297897
Molecular FormulaC12H14F3N3O5
Molecular Weight337.25 g/mol
Exact Mass337.09
IUPAC Name2,2,2-trifluoroethyl 4-[(2,6-dimethoxypyrimidin-4-yl)amino]-4-oxobutanoate
SMILESCOc1cc(NC(=O)CCC(=O)OCC(F)(F)F)nc(OC)n1
InChIInChI=1S/C12H14F3N3O5/c1-21-9-5-7(17-11(18-9)22-2)16-8(19)3-4-10(20)23-6-12(13,14)15/h5H,3-4,6H2,1-2H3,(H,16,17,18,19)
InChIKeyKXMJXCAUEKMHPB-UHFFFAOYSA-N
XLogP1.32
TPSA99.64 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.25
LogP ≤ 51.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 2,2,2-trifluoroethyl 4-[(2,6-dimethoxypyrimidin-4-yl)amino]-4-oxobutanoate with MolForge

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Related Compounds

Prop-2-en-1-yl 4-[(2,6-dimethoxypyrimidin-4-yl)amino]-4-oxobutanoate
CID 658466
4-((2,6-Dimethoxypyrimidin-4-yl)amino)-4-oxobutanoic acid
CID 698516
2,2,3,3-Tetrafluoropropyl 5-[(2,6-dimethoxypyrimidin-4-yl)amino]-5-oxopentanoate
CID 2166842
Prop-2-yn-1-yl 4-((2,6-dimethoxypyrimidin-4-yl)amino)-4-oxobutanoate
CID 658539
4,4,5,5,5-Pentafluoropentyl 4-[(2,6-dimethoxypyrimidin-4-yl)amino]-4-oxobutanoate
CID 3122103
N-(2,6-dimethoxy-4-pyrimidinyl)acetamide
CID 685548
2,2,2-trifluoroethyl (Z)-4-[(2,6-dimethoxypyrimidin-4-yl)amino]-4-oxobut-2-enoate
CID 1752060
2,2,2-trifluoroethyl (2E)-4-[(2,6-dimethoxypyrimidin-4-yl)amino]-4-oxobut-2-enoate
CID 1752061
2,2,2-Trifluoroethyl 4-[(2,6-dimethoxypyrimidin-4-yl)amino]-4-oxobut-2-enoate
CID 4247701
2,2,3,3-Tetrafluoropropyl 4-[(2,6-dimethoxypyrimidin-4-yl)amino]-4-oxobutanoate
CID 4536460
2,2,3,3-Tetrafluoropropyl (2,6-dimethoxypyrimidin-4-yl)carbamate
CID 25239838
4,4,5,5-Tetrafluoropentyl 4-[(2,6-dimethoxypyrimidin-4-yl)amino]-4-oxobutanoate
CID 25239932

Frequently Asked Questions

What is the IUPAC name of 2,2,2-trifluoroethyl 4-[(2,6-dimethoxypyrimidin-4-yl)amino]-4-oxobutanoate?
The IUPAC name of 2,2,2-trifluoroethyl 4-[(2,6-dimethoxypyrimidin-4-yl)amino]-4-oxobutanoate (CID 3297897) is 2,2,2-trifluoroethyl 4-[(2,6-dimethoxypyrimidin-4-yl)amino]-4-oxobutanoate.
What is the SMILES notation for 2,2,2-trifluoroethyl 4-[(2,6-dimethoxypyrimidin-4-yl)amino]-4-oxobutanoate?
The canonical SMILES for 2,2,2-trifluoroethyl 4-[(2,6-dimethoxypyrimidin-4-yl)amino]-4-oxobutanoate is COc1cc(NC(=O)CCC(=O)OCC(F)(F)F)nc(OC)n1.
What is the InChIKey of 2,2,2-trifluoroethyl 4-[(2,6-dimethoxypyrimidin-4-yl)amino]-4-oxobutanoate?
The InChIKey is KXMJXCAUEKMHPB-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14F3N3O5/c1-21-9-5-7(17-11(18-9)22-2)16-8(19)3-4-10(20)23-6-12(13,14)15/h5H,3-4,6H2,1-2H3,(H,16,17,18,19).
What are the key properties of 2,2,2-trifluoroethyl 4-[(2,6-dimethoxypyrimidin-4-yl)amino]-4-oxobutanoate?
2,2,2-trifluoroethyl 4-[(2,6-dimethoxypyrimidin-4-yl)amino]-4-oxobutanoate has a molecular weight of 337.25 g/mol, XLogP of 1.32, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2,2-trifluoroethyl 4-[(2,6-dimethoxypyrimidin-4-yl)amino]-4-oxobutanoate is sourced from PubChem (CID 3297897), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).