butyl 3-(4,6-dimethylpyrimidin-2-yl)-3-[(2,2,2-trifluoroacetyl)amino]propanoate

C15H20F3N3O3 — CID 619487

IUPACbutyl 3-(4,6-dimethylpyrimidin-2-yl)-3-[(2,2,2-trifluoroacetyl)amino]propanoate
SMILESCCCCOC(=O)CC(NC(=O)C(F)(F)F)c1nc(C)cc(C)n1
InChIInChI=1S/C15H20F3N3O3/c1-4-5-6-24-12(22)8-11(21-14(23)15(16,17)18)13-19-9(2)7-10(3)20-13/h7,11H,4-6,8H2,1-3H3,(H,21,23)
InChIKeyMMHWENYGDOCYOG-UHFFFAOYSA-N
MW347.34 g/mol
LogP2.55
Rot. Bonds7

About butyl 3-(4,6-dimethylpyrimidin-2-yl)-3-[(2,2,2-trifluoroacetyl)amino]propanoate

butyl 3-(4,6-dimethylpyrimidin-2-yl)-3-[(2,2,2-trifluoroacetyl)amino]propanoate (PubChem CID 619487) has the molecular formula C15H20F3N3O3 and a molecular weight of 347.34 g/mol. Its IUPAC name is butyl 3-(4,6-dimethylpyrimidin-2-yl)-3-[(2,2,2-trifluoroacetyl)amino]propanoate.

Molecular Properties

Compound Namebutyl 3-(4,6-dimethylpyrimidin-2-yl)-3-[(2,2,2-trifluoroacetyl)amino]propanoate
PubChem CID619487
Molecular FormulaC15H20F3N3O3
Molecular Weight347.34 g/mol
Exact Mass347.15
IUPAC Namebutyl 3-(4,6-dimethylpyrimidin-2-yl)-3-[(2,2,2-trifluoroacetyl)amino]propanoate
SMILESCCCCOC(=O)CC(NC(=O)C(F)(F)F)c1nc(C)cc(C)n1
InChIInChI=1S/C15H20F3N3O3/c1-4-5-6-24-12(22)8-11(21-14(23)15(16,17)18)13-19-9(2)7-10(3)20-13/h7,11H,4-6,8H2,1-3H3,(H,21,23)
InChIKeyMMHWENYGDOCYOG-UHFFFAOYSA-N
XLogP2.55
TPSA81.18 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.34
LogP ≤ 52.55
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

2,2-dimethyl-N-{2-[4-methyl-6-(trifluoromethyl)pyrimidin-2-yl]ethyl}propanamide
CID 71796939
2-ethoxy-N-(2-(4-methyl-6-(trifluoromethyl)pyrimidin-2-yl)ethyl)acetamide
CID 71796940
N-{[4-methyl-6-(trifluoromethyl)-2-pyrimidinyl]methyl}-4-(1-piperidinyl)butanamide
CID 72873319
2-[1-(3-methyl-2-buten-1-yl)-3-oxo-2-piperazinyl]-N-{2-[4-methyl-6-(trifluoromethyl)-2-pyrimidinyl]ethyl}acetamide
CID 45931370
(2S,4R)-4-Amino-N-{2-[4-methyl-6-(trifluoromethyl)pyrimidin-2-YL]ethyl}pyrrolidine-2-carboxamide
CID 56714123
(2R)-2-amino-4-methyl-N-{2-[4-methyl-6-(trifluoromethyl)pyrimidin-2-yl]ethyl}pentanamide
CID 56861290
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
N~1~-{[4-methyl-6-(trifluoromethyl)pyrimidin-2-yl]methyl}cyclopropane-1,1-dicarboxamide
CID 124209863
Butyl [(4,6-dimethylpyrimidin-2-yl)(trifluoroacetyl)amino]acetate
CID 616108
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

Frequently Asked Questions

What is the IUPAC name of butyl 3-(4,6-dimethylpyrimidin-2-yl)-3-[(2,2,2-trifluoroacetyl)amino]propanoate?
The IUPAC name of butyl 3-(4,6-dimethylpyrimidin-2-yl)-3-[(2,2,2-trifluoroacetyl)amino]propanoate (CID 619487) is butyl 3-(4,6-dimethylpyrimidin-2-yl)-3-[(2,2,2-trifluoroacetyl)amino]propanoate.
What is the SMILES notation for butyl 3-(4,6-dimethylpyrimidin-2-yl)-3-[(2,2,2-trifluoroacetyl)amino]propanoate?
The canonical SMILES for butyl 3-(4,6-dimethylpyrimidin-2-yl)-3-[(2,2,2-trifluoroacetyl)amino]propanoate is CCCCOC(=O)CC(NC(=O)C(F)(F)F)c1nc(C)cc(C)n1.
What is the InChIKey of butyl 3-(4,6-dimethylpyrimidin-2-yl)-3-[(2,2,2-trifluoroacetyl)amino]propanoate?
The InChIKey is MMHWENYGDOCYOG-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20F3N3O3/c1-4-5-6-24-12(22)8-11(21-14(23)15(16,17)18)13-19-9(2)7-10(3)20-13/h7,11H,4-6,8H2,1-3H3,(H,21,23).
What are the key properties of butyl 3-(4,6-dimethylpyrimidin-2-yl)-3-[(2,2,2-trifluoroacetyl)amino]propanoate?
butyl 3-(4,6-dimethylpyrimidin-2-yl)-3-[(2,2,2-trifluoroacetyl)amino]propanoate has a molecular weight of 347.34 g/mol, XLogP of 2.55, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for butyl 3-(4,6-dimethylpyrimidin-2-yl)-3-[(2,2,2-trifluoroacetyl)amino]propanoate is sourced from PubChem (CID 619487), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).