4-methyl-2-[[2-[4-[4-(trifluoromethoxy)phenyl]imidazol-1-yl]-6-(3-trimethylsilylpropyl)pyrimidin-4-yl]amino]pentanoic acid

C26H34F3N5O3Si — CID 22170070

IUPAC4-methyl-2-[[2-[4-[4-(trifluoromethoxy)phenyl]imidazol-1-yl]-6-(3-trimethylsilylpropyl)pyrimidin-4-yl]amino]pentanoic acid
SMILESCC(C)CC(Nc1cc(CCC[Si](C)(C)C)nc(-n2cnc(-c3ccc(OC(F)(F)F)cc3)c2)n1)C(=O)O
InChIInChI=1S/C26H34F3N5O3Si/c1-17(2)13-21(24(35)36)32-23-14-19(7-6-12-38(3,4)5)31-25(33-23)34-15-22(30-16-34)18-8-10-20(11-9-18)37-26(27,28)29/h8-11,14-17,21H,6-7,12-13H2,1-5H3,(H,35,36)(H,31,32,33)
InChIKeyVKTDISKAGFARNF-UHFFFAOYSA-N
MW549.67 g/mol
LogP6.41
Rot. Bonds12

About 4-methyl-2-[[2-[4-[4-(trifluoromethoxy)phenyl]imidazol-1-yl]-6-(3-trimethylsilylpropyl)pyrimidin-4-yl]amino]pentanoic acid

4-methyl-2-[[2-[4-[4-(trifluoromethoxy)phenyl]imidazol-1-yl]-6-(3-trimethylsilylpropyl)pyrimidin-4-yl]amino]pentanoic acid (PubChem CID 22170070) has the molecular formula C26H34F3N5O3Si and a molecular weight of 549.67 g/mol. Its IUPAC name is 4-methyl-2-[[2-[4-[4-(trifluoromethoxy)phenyl]imidazol-1-yl]-6-(3-trimethylsilylpropyl)pyrimidin-4-yl]amino]pentanoic acid.

Molecular Properties

Compound Name4-methyl-2-[[2-[4-[4-(trifluoromethoxy)phenyl]imidazol-1-yl]-6-(3-trimethylsilylpropyl)pyrimidin-4-yl]amino]pentanoic acid
PubChem CID22170070
Molecular FormulaC26H34F3N5O3Si
Molecular Weight549.67 g/mol
Exact Mass549.24
IUPAC Name4-methyl-2-[[2-[4-[4-(trifluoromethoxy)phenyl]imidazol-1-yl]-6-(3-trimethylsilylpropyl)pyrimidin-4-yl]amino]pentanoic acid
SMILESCC(C)CC(Nc1cc(CCC[Si](C)(C)C)nc(-n2cnc(-c3ccc(OC(F)(F)F)cc3)c2)n1)C(=O)O
InChIInChI=1S/C26H34F3N5O3Si/c1-17(2)13-21(24(35)36)32-23-14-19(7-6-12-38(3,4)5)31-25(33-23)34-15-22(30-16-34)18-8-10-20(11-9-18)37-26(27,28)29/h8-11,14-17,21H,6-7,12-13H2,1-5H3,(H,35,36)(H,31,32,33)
InChIKeyVKTDISKAGFARNF-UHFFFAOYSA-N
XLogP6.41
TPSA102.16 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds12
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500549.67
LogP ≤ 56.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-methyl-2-[[2-[4-[4-(trifluoromethoxy)phenyl]imidazol-1-yl]-6-(3-trimethylsilylpropyl)pyrimidin-4-yl]amino]pentanoic acid?
The IUPAC name of 4-methyl-2-[[2-[4-[4-(trifluoromethoxy)phenyl]imidazol-1-yl]-6-(3-trimethylsilylpropyl)pyrimidin-4-yl]amino]pentanoic acid (CID 22170070) is 4-methyl-2-[[2-[4-[4-(trifluoromethoxy)phenyl]imidazol-1-yl]-6-(3-trimethylsilylpropyl)pyrimidin-4-yl]amino]pentanoic acid.
What is the SMILES notation for 4-methyl-2-[[2-[4-[4-(trifluoromethoxy)phenyl]imidazol-1-yl]-6-(3-trimethylsilylpropyl)pyrimidin-4-yl]amino]pentanoic acid?
The canonical SMILES for 4-methyl-2-[[2-[4-[4-(trifluoromethoxy)phenyl]imidazol-1-yl]-6-(3-trimethylsilylpropyl)pyrimidin-4-yl]amino]pentanoic acid is CC(C)CC(Nc1cc(CCC[Si](C)(C)C)nc(-n2cnc(-c3ccc(OC(F)(F)F)cc3)c2)n1)C(=O)O.
What is the InChIKey of 4-methyl-2-[[2-[4-[4-(trifluoromethoxy)phenyl]imidazol-1-yl]-6-(3-trimethylsilylpropyl)pyrimidin-4-yl]amino]pentanoic acid?
The InChIKey is VKTDISKAGFARNF-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H34F3N5O3Si/c1-17(2)13-21(24(35)36)32-23-14-19(7-6-12-38(3,4)5)31-25(33-23)34-15-22(30-16-34)18-8-10-20(11-9-18)37-26(27,28)29/h8-11,14-17,21H,6-7,12-13H2,1-5H3,(H,35,36)(H,31,32,33).
What are the key properties of 4-methyl-2-[[2-[4-[4-(trifluoromethoxy)phenyl]imidazol-1-yl]-6-(3-trimethylsilylpropyl)pyrimidin-4-yl]amino]pentanoic acid?
4-methyl-2-[[2-[4-[4-(trifluoromethoxy)phenyl]imidazol-1-yl]-6-(3-trimethylsilylpropyl)pyrimidin-4-yl]amino]pentanoic acid has a molecular weight of 549.67 g/mol, XLogP of 6.41, 12 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-2-[[2-[4-[4-(trifluoromethoxy)phenyl]imidazol-1-yl]-6-(3-trimethylsilylpropyl)pyrimidin-4-yl]amino]pentanoic acid is sourced from PubChem (CID 22170070), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).