butyl 2-amino-5-[bis(2,2,2-trifluoroacetyl)amino]-5-(4,6-dimethylpyrimidin-2-yl)pentanoate

C19H24F6N4O4 — CID 591875

IUPACbutyl 2-amino-5-[bis(2,2,2-trifluoroacetyl)amino]-5-(4,6-dimethylpyrimidin-2-yl)pentanoate
SMILESCCCCOC(=O)C(N)CCC(c1nc(C)cc(C)n1)N(C(=O)C(F)(F)F)C(=O)C(F)(F)F
InChIInChI=1S/C19H24F6N4O4/c1-4-5-8-33-15(30)12(26)6-7-13(14-27-10(2)9-11(3)28-14)29(16(31)18(20,21)22)17(32)19(23,24)25/h9,12-13H,4-8,26H2,1-3H3
InChIKeyQCAUVGVBGBXLQG-UHFFFAOYSA-N
MW486.41 g/mol
LogP3.07
Rot. Bonds9

About butyl 2-amino-5-[bis(2,2,2-trifluoroacetyl)amino]-5-(4,6-dimethylpyrimidin-2-yl)pentanoate

butyl 2-amino-5-[bis(2,2,2-trifluoroacetyl)amino]-5-(4,6-dimethylpyrimidin-2-yl)pentanoate (PubChem CID 591875) has the molecular formula C19H24F6N4O4 and a molecular weight of 486.41 g/mol. Its IUPAC name is butyl 2-amino-5-[bis(2,2,2-trifluoroacetyl)amino]-5-(4,6-dimethylpyrimidin-2-yl)pentanoate.

Molecular Properties

Compound Namebutyl 2-amino-5-[bis(2,2,2-trifluoroacetyl)amino]-5-(4,6-dimethylpyrimidin-2-yl)pentanoate
PubChem CID591875
Molecular FormulaC19H24F6N4O4
Molecular Weight486.41 g/mol
Exact Mass486.17
IUPAC Namebutyl 2-amino-5-[bis(2,2,2-trifluoroacetyl)amino]-5-(4,6-dimethylpyrimidin-2-yl)pentanoate
SMILESCCCCOC(=O)C(N)CCC(c1nc(C)cc(C)n1)N(C(=O)C(F)(F)F)C(=O)C(F)(F)F
InChIInChI=1S/C19H24F6N4O4/c1-4-5-8-33-15(30)12(26)6-7-13(14-27-10(2)9-11(3)28-14)29(16(31)18(20,21)22)17(32)19(23,24)25/h9,12-13H,4-8,26H2,1-3H3
InChIKeyQCAUVGVBGBXLQG-UHFFFAOYSA-N
XLogP3.07
TPSA115.48 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500486.41
LogP ≤ 53.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of butyl 2-amino-5-[bis(2,2,2-trifluoroacetyl)amino]-5-(4,6-dimethylpyrimidin-2-yl)pentanoate?
The IUPAC name of butyl 2-amino-5-[bis(2,2,2-trifluoroacetyl)amino]-5-(4,6-dimethylpyrimidin-2-yl)pentanoate (CID 591875) is butyl 2-amino-5-[bis(2,2,2-trifluoroacetyl)amino]-5-(4,6-dimethylpyrimidin-2-yl)pentanoate.
What is the SMILES notation for butyl 2-amino-5-[bis(2,2,2-trifluoroacetyl)amino]-5-(4,6-dimethylpyrimidin-2-yl)pentanoate?
The canonical SMILES for butyl 2-amino-5-[bis(2,2,2-trifluoroacetyl)amino]-5-(4,6-dimethylpyrimidin-2-yl)pentanoate is CCCCOC(=O)C(N)CCC(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-5-[bis(2,2,2-trifluoroacetyl)amino]-5-(4,6-dimethylpyrimidin-2-yl)pentanoate?
The InChIKey is QCAUVGVBGBXLQG-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H24F6N4O4/c1-4-5-8-33-15(30)12(26)6-7-13(14-27-10(2)9-11(3)28-14)29(16(31)18(20,21)22)17(32)19(23,24)25/h9,12-13H,4-8,26H2,1-3H3.
What are the key properties of butyl 2-amino-5-[bis(2,2,2-trifluoroacetyl)amino]-5-(4,6-dimethylpyrimidin-2-yl)pentanoate?
butyl 2-amino-5-[bis(2,2,2-trifluoroacetyl)amino]-5-(4,6-dimethylpyrimidin-2-yl)pentanoate has a molecular weight of 486.41 g/mol, XLogP of 3.07, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for butyl 2-amino-5-[bis(2,2,2-trifluoroacetyl)amino]-5-(4,6-dimethylpyrimidin-2-yl)pentanoate is sourced from PubChem (CID 591875), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).