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

C16H22F3N3O3 — CID 621987

IUPACbutyl 4-(4,6-dimethylpyrimidin-2-yl)-4-[(2,2,2-trifluoroacetyl)amino]butanoate
SMILESCCCCOC(=O)CCC(NC(=O)C(F)(F)F)c1nc(C)cc(C)n1
InChIInChI=1S/C16H22F3N3O3/c1-4-5-8-25-13(23)7-6-12(22-15(24)16(17,18)19)14-20-10(2)9-11(3)21-14/h9,12H,4-8H2,1-3H3,(H,22,24)
InChIKeyILZDWOWIBPKNNB-UHFFFAOYSA-N
MW361.36 g/mol
LogP2.94
Rot. Bonds8

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

butyl 4-(4,6-dimethylpyrimidin-2-yl)-4-[(2,2,2-trifluoroacetyl)amino]butanoate (PubChem CID 621987) has the molecular formula C16H22F3N3O3 and a molecular weight of 361.36 g/mol. Its IUPAC name is butyl 4-(4,6-dimethylpyrimidin-2-yl)-4-[(2,2,2-trifluoroacetyl)amino]butanoate.

Molecular Properties

Compound Namebutyl 4-(4,6-dimethylpyrimidin-2-yl)-4-[(2,2,2-trifluoroacetyl)amino]butanoate
PubChem CID621987
Molecular FormulaC16H22F3N3O3
Molecular Weight361.36 g/mol
Exact Mass361.16
IUPAC Namebutyl 4-(4,6-dimethylpyrimidin-2-yl)-4-[(2,2,2-trifluoroacetyl)amino]butanoate
SMILESCCCCOC(=O)CCC(NC(=O)C(F)(F)F)c1nc(C)cc(C)n1
InChIInChI=1S/C16H22F3N3O3/c1-4-5-8-25-13(23)7-6-12(22-15(24)16(17,18)19)14-20-10(2)9-11(3)21-14/h9,12H,4-8H2,1-3H3,(H,22,24)
InChIKeyILZDWOWIBPKNNB-UHFFFAOYSA-N
XLogP2.94
TPSA81.18 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.36
LogP ≤ 52.94
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

N-{[4-methyl-6-(trifluoromethyl)-2-pyrimidinyl]methyl}-4-(1-piperidinyl)butanamide
CID 72873319
(2S,4R)-4-Amino-N-{2-[4-methyl-6-(trifluoromethyl)pyrimidin-2-YL]ethyl}pyrrolidine-2-carboxamide
CID 56714123
N-{2-[4-methyl-6-(trifluoromethyl)-2-pyrimidinyl]ethyl}-2-(3-morpholinyl)acetamide
CID 56888816
N(6)-(4,6-Dimethylpyrimidin-2-yl)-N(2),N(6)-bis(trifluoroacetyl)lysine butyl ester
CID 591779
N(5)-(4,6-Dimethylpyrimidin-2-yl)-N(2),N(5)-bis(trifluoroacetyl)ornithine butyl ester
CID 591875
Butyl [(4,6-dimethylpyrimidin-2-yl)(trifluoroacetyl)amino]acetate
CID 616108
Butyl [(4,6-dimethylpyrimidin-2-yl)(trifluoroacetyl)amino]propionate
CID 619487
(2S)-2-amino-4-[[4-methyl-6-(trifluoromethyl)pyrimidin-2-yl]methylamino]-4-oxobutanoic acid
CID 67154243
(2S)-2-amino-4-[[4-methyl-6-(trifluoromethyl)pyrimidin-2-yl]methylcarbamoylamino]butanoic acid
CID 67154315
2-Amino-4-[[4-methyl-6-(trifluoromethyl)pyrimidin-2-yl]methylcarbamoylamino]butanoic acid
CID 67154320
(2S)-2-amino-5-[[4-methyl-6-(trifluoromethyl)pyrimidin-2-yl]methylamino]-5-oxopentanoic acid
CID 67154461
Methyl 2-[({2-[4-methyl-6-(trifluoromethyl)pyrimidin-2-yl]ethyl}amino)carbonyl]piperidine-1-carboxylate
CID 91768302

Frequently Asked Questions

What is the IUPAC name of butyl 4-(4,6-dimethylpyrimidin-2-yl)-4-[(2,2,2-trifluoroacetyl)amino]butanoate?
The IUPAC name of butyl 4-(4,6-dimethylpyrimidin-2-yl)-4-[(2,2,2-trifluoroacetyl)amino]butanoate (CID 621987) is butyl 4-(4,6-dimethylpyrimidin-2-yl)-4-[(2,2,2-trifluoroacetyl)amino]butanoate.
What is the SMILES notation for butyl 4-(4,6-dimethylpyrimidin-2-yl)-4-[(2,2,2-trifluoroacetyl)amino]butanoate?
The canonical SMILES for butyl 4-(4,6-dimethylpyrimidin-2-yl)-4-[(2,2,2-trifluoroacetyl)amino]butanoate is CCCCOC(=O)CCC(NC(=O)C(F)(F)F)c1nc(C)cc(C)n1.
What is the InChIKey of butyl 4-(4,6-dimethylpyrimidin-2-yl)-4-[(2,2,2-trifluoroacetyl)amino]butanoate?
The InChIKey is ILZDWOWIBPKNNB-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22F3N3O3/c1-4-5-8-25-13(23)7-6-12(22-15(24)16(17,18)19)14-20-10(2)9-11(3)21-14/h9,12H,4-8H2,1-3H3,(H,22,24).
What are the key properties of butyl 4-(4,6-dimethylpyrimidin-2-yl)-4-[(2,2,2-trifluoroacetyl)amino]butanoate?
butyl 4-(4,6-dimethylpyrimidin-2-yl)-4-[(2,2,2-trifluoroacetyl)amino]butanoate has a molecular weight of 361.36 g/mol, XLogP of 2.94, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for butyl 4-(4,6-dimethylpyrimidin-2-yl)-4-[(2,2,2-trifluoroacetyl)amino]butanoate is sourced from PubChem (CID 621987), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).