butyl 2-(4,6-dimethylpyrimidin-2-yl)-2-[(2,2,2-trifluoroacetyl)amino]acetate

C14H18F3N3O3 — CID 616108

IUPACbutyl 2-(4,6-dimethylpyrimidin-2-yl)-2-[(2,2,2-trifluoroacetyl)amino]acetate
SMILESCCCCOC(=O)C(NC(=O)C(F)(F)F)c1nc(C)cc(C)n1
InChIInChI=1S/C14H18F3N3O3/c1-4-5-6-23-12(21)10(20-13(22)14(15,16)17)11-18-8(2)7-9(3)19-11/h7,10H,4-6H2,1-3H3,(H,20,22)
InChIKeyGOGNOKPBPSWHQI-UHFFFAOYSA-N
MW333.31 g/mol
LogP2.16
Rot. Bonds6

About butyl 2-(4,6-dimethylpyrimidin-2-yl)-2-[(2,2,2-trifluoroacetyl)amino]acetate

butyl 2-(4,6-dimethylpyrimidin-2-yl)-2-[(2,2,2-trifluoroacetyl)amino]acetate (PubChem CID 616108) has the molecular formula C14H18F3N3O3 and a molecular weight of 333.31 g/mol. Its IUPAC name is butyl 2-(4,6-dimethylpyrimidin-2-yl)-2-[(2,2,2-trifluoroacetyl)amino]acetate.

Molecular Properties

Compound Namebutyl 2-(4,6-dimethylpyrimidin-2-yl)-2-[(2,2,2-trifluoroacetyl)amino]acetate
PubChem CID616108
Molecular FormulaC14H18F3N3O3
Molecular Weight333.31 g/mol
Exact Mass333.13
IUPAC Namebutyl 2-(4,6-dimethylpyrimidin-2-yl)-2-[(2,2,2-trifluoroacetyl)amino]acetate
SMILESCCCCOC(=O)C(NC(=O)C(F)(F)F)c1nc(C)cc(C)n1
InChIInChI=1S/C14H18F3N3O3/c1-4-5-6-23-12(21)10(20-13(22)14(15,16)17)11-18-8(2)7-9(3)19-11/h7,10H,4-6H2,1-3H3,(H,20,22)
InChIKeyGOGNOKPBPSWHQI-UHFFFAOYSA-N
XLogP2.16
TPSA81.18 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.31
LogP ≤ 52.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

2-ethoxy-N-(2-(4-methyl-6-(trifluoromethyl)pyrimidin-2-yl)ethyl)acetamide
CID 71796940
N-{2-[4-methyl-6-(trifluoromethyl)-2-pyrimidinyl]ethyl}-2-(3-morpholinyl)acetamide
CID 56888816
Ethyl (2-(4-methyl-6-(trifluoromethyl)pyrimidin-2-yl)ethyl)carbamate
CID 71796937
3-[4-Methyl-6-(trifluoromethyl)pyrimidin-2-yl]morpholine
CID 110246160
1-[2-[4-methyl-6-(trifluoromethyl)pyrimidin-2-yl]ethyl]-3-[[(2R)-morpholin-2-yl]methyl]urea
CID 126424807
N(6)-(4,6-Dimethylpyrimidin-2-yl)-N(2),N(6)-bis(trifluoroacetyl)lysine butyl ester
CID 591779
Butyl [(4,6-dimethylpyrimidin-2-yl)(trifluoroacetyl)amino]propionate
CID 619487
Butyl [(4,6-dimethylpyrimidin-2-yl)(trifluoroacetyl)amino]butyrate
CID 621987
(2S)-2-amino-4-[[4-methyl-6-(trifluoromethyl)pyrimidin-2-yl]methylamino]-4-oxobutanoic acid
CID 67154243
(2S)-2-amino-3-[[4-methyl-6-(trifluoromethyl)pyrimidin-2-yl]methylcarbamoylamino]propanoic acid
CID 67154294
2-Amino-3-[[4-methyl-6-(trifluoromethyl)pyrimidin-2-yl]methylcarbamoylamino]propanoic acid
CID 67154303
(2S)-2-amino-4-[[4-methyl-6-(trifluoromethyl)pyrimidin-2-yl]methylcarbamoylamino]butanoic acid
CID 67154315

Frequently Asked Questions

What is the IUPAC name of butyl 2-(4,6-dimethylpyrimidin-2-yl)-2-[(2,2,2-trifluoroacetyl)amino]acetate?
The IUPAC name of butyl 2-(4,6-dimethylpyrimidin-2-yl)-2-[(2,2,2-trifluoroacetyl)amino]acetate (CID 616108) is butyl 2-(4,6-dimethylpyrimidin-2-yl)-2-[(2,2,2-trifluoroacetyl)amino]acetate.
What is the SMILES notation for butyl 2-(4,6-dimethylpyrimidin-2-yl)-2-[(2,2,2-trifluoroacetyl)amino]acetate?
The canonical SMILES for butyl 2-(4,6-dimethylpyrimidin-2-yl)-2-[(2,2,2-trifluoroacetyl)amino]acetate is CCCCOC(=O)C(NC(=O)C(F)(F)F)c1nc(C)cc(C)n1.
What is the InChIKey of butyl 2-(4,6-dimethylpyrimidin-2-yl)-2-[(2,2,2-trifluoroacetyl)amino]acetate?
The InChIKey is GOGNOKPBPSWHQI-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18F3N3O3/c1-4-5-6-23-12(21)10(20-13(22)14(15,16)17)11-18-8(2)7-9(3)19-11/h7,10H,4-6H2,1-3H3,(H,20,22).
What are the key properties of butyl 2-(4,6-dimethylpyrimidin-2-yl)-2-[(2,2,2-trifluoroacetyl)amino]acetate?
butyl 2-(4,6-dimethylpyrimidin-2-yl)-2-[(2,2,2-trifluoroacetyl)amino]acetate has a molecular weight of 333.31 g/mol, XLogP of 2.16, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for butyl 2-(4,6-dimethylpyrimidin-2-yl)-2-[(2,2,2-trifluoroacetyl)amino]acetate is sourced from PubChem (CID 616108), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).