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

C20H26F6N4O4 — CID 591779

IUPACbutyl 2-amino-6-[bis(2,2,2-trifluoroacetyl)amino]-6-(4,6-dimethylpyrimidin-2-yl)hexanoate
SMILESCCCCOC(=O)C(N)CCCC(c1nc(C)cc(C)n1)N(C(=O)C(F)(F)F)C(=O)C(F)(F)F
InChIInChI=1S/C20H26F6N4O4/c1-4-5-9-34-16(31)13(27)7-6-8-14(15-28-11(2)10-12(3)29-15)30(17(32)19(21,22)23)18(33)20(24,25)26/h10,13-14H,4-9,27H2,1-3H3
InChIKeyMLBBTGWWIVOGOY-UHFFFAOYSA-N
MW500.44 g/mol
LogP3.46
Rot. Bonds10

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

butyl 2-amino-6-[bis(2,2,2-trifluoroacetyl)amino]-6-(4,6-dimethylpyrimidin-2-yl)hexanoate (PubChem CID 591779) has the molecular formula C20H26F6N4O4 and a molecular weight of 500.44 g/mol. Its IUPAC name is butyl 2-amino-6-[bis(2,2,2-trifluoroacetyl)amino]-6-(4,6-dimethylpyrimidin-2-yl)hexanoate.

Molecular Properties

Compound Namebutyl 2-amino-6-[bis(2,2,2-trifluoroacetyl)amino]-6-(4,6-dimethylpyrimidin-2-yl)hexanoate
PubChem CID591779
Molecular FormulaC20H26F6N4O4
Molecular Weight500.44 g/mol
Exact Mass500.19
IUPAC Namebutyl 2-amino-6-[bis(2,2,2-trifluoroacetyl)amino]-6-(4,6-dimethylpyrimidin-2-yl)hexanoate
SMILESCCCCOC(=O)C(N)CCCC(c1nc(C)cc(C)n1)N(C(=O)C(F)(F)F)C(=O)C(F)(F)F
InChIInChI=1S/C20H26F6N4O4/c1-4-5-9-34-16(31)13(27)7-6-8-14(15-28-11(2)10-12(3)29-15)30(17(32)19(21,22)23)18(33)20(24,25)26/h10,13-14H,4-9,27H2,1-3H3
InChIKeyMLBBTGWWIVOGOY-UHFFFAOYSA-N
XLogP3.46
TPSA115.48 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500500.44
LogP ≤ 53.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze butyl 2-amino-6-[bis(2,2,2-trifluoroacetyl)amino]-6-(4,6-dimethylpyrimidin-2-yl)hexanoate with MolForge

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Related Compounds

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]butyrate
CID 621987
1-methyl-N-{2-[4-methyl-6-(trifluoromethyl)-2-pyrimidinyl]ethyl}-2-azepanecarboxamide
CID 72899809
Methyl 2-[({2-[4-methyl-6-(trifluoromethyl)pyrimidin-2-yl]ethyl}amino)carbonyl]piperidine-1-carboxylate
CID 91768302
(2S)-1-methyl-N-[2-[4-methyl-6-(trifluoromethyl)pyrimidin-2-yl]ethyl]azepane-2-carboxamide
CID 97137621
(2R)-1-methyl-N-[2-[4-methyl-6-(trifluoromethyl)pyrimidin-2-yl]ethyl]azepane-2-carboxamide
CID 97137622
methyl (2R)-2-[2-[4-methyl-6-(trifluoromethyl)pyrimidin-2-yl]ethylcarbamoyl]piperidine-1-carboxylate
CID 100034498
methyl (2S)-2-[2-[4-methyl-6-(trifluoromethyl)pyrimidin-2-yl]ethylcarbamoyl]piperidine-1-carboxylate
CID 100034500
Butyl 5-[(4,6-dimethylpyrimidin-2-yl)-(2,2,2-trifluoroacetyl)amino]-2-[(2,2,2-trifluoroacetyl)amino]pentanoate
CID 101648295
Butyl 6-[(4,6-dimethylpyrimidin-2-yl)-(2,2,2-trifluoroacetyl)amino]-2-[(2,2,2-trifluoroacetyl)amino]hexanoate
CID 101648296

Frequently Asked Questions

What is the IUPAC name of butyl 2-amino-6-[bis(2,2,2-trifluoroacetyl)amino]-6-(4,6-dimethylpyrimidin-2-yl)hexanoate?
The IUPAC name of butyl 2-amino-6-[bis(2,2,2-trifluoroacetyl)amino]-6-(4,6-dimethylpyrimidin-2-yl)hexanoate (CID 591779) is butyl 2-amino-6-[bis(2,2,2-trifluoroacetyl)amino]-6-(4,6-dimethylpyrimidin-2-yl)hexanoate.
What is the SMILES notation for butyl 2-amino-6-[bis(2,2,2-trifluoroacetyl)amino]-6-(4,6-dimethylpyrimidin-2-yl)hexanoate?
The canonical SMILES for butyl 2-amino-6-[bis(2,2,2-trifluoroacetyl)amino]-6-(4,6-dimethylpyrimidin-2-yl)hexanoate is CCCCOC(=O)C(N)CCCC(c1nc(C)cc(C)n1)N(C(=O)C(F)(F)F)C(=O)C(F)(F)F.
What is the InChIKey of butyl 2-amino-6-[bis(2,2,2-trifluoroacetyl)amino]-6-(4,6-dimethylpyrimidin-2-yl)hexanoate?
The InChIKey is MLBBTGWWIVOGOY-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H26F6N4O4/c1-4-5-9-34-16(31)13(27)7-6-8-14(15-28-11(2)10-12(3)29-15)30(17(32)19(21,22)23)18(33)20(24,25)26/h10,13-14H,4-9,27H2,1-3H3.
What are the key properties of butyl 2-amino-6-[bis(2,2,2-trifluoroacetyl)amino]-6-(4,6-dimethylpyrimidin-2-yl)hexanoate?
butyl 2-amino-6-[bis(2,2,2-trifluoroacetyl)amino]-6-(4,6-dimethylpyrimidin-2-yl)hexanoate has a molecular weight of 500.44 g/mol, XLogP of 3.46, 10 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for butyl 2-amino-6-[bis(2,2,2-trifluoroacetyl)amino]-6-(4,6-dimethylpyrimidin-2-yl)hexanoate is sourced from PubChem (CID 591779), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).