(S)-2-aminobutyl-(2-methoxyethyl)-methyl-[5-(trifluoromethyl)pyrimidin-2-yl]azanium

C13H22F3N4O+ — CID 131985575

IUPAC(S)-2-aminobutyl-(2-methoxyethyl)-methyl-[5-(trifluoromethyl)pyrimidin-2-yl]azanium
SMILESCCC(N)C[N@@+](C)(CCOC)c1ncc(C(F)(F)F)cn1
InChIInChI=1S/C13H22F3N4O/c1-4-11(17)9-20(2,5-6-21-3)12-18-7-10(8-19-12)13(14,15)16/h7-8,11H,4-6,9,17H2,1-3H3/q+1/t11?,20-/m1/s1
InChIKeyZRUHQQNPSQVPEF-ZRYLAOAESA-N
MW307.34 g/mol
LogP1.82
Rot. Bonds7

About (S)-2-aminobutyl-(2-methoxyethyl)-methyl-[5-(trifluoromethyl)pyrimidin-2-yl]azanium

(S)-2-aminobutyl-(2-methoxyethyl)-methyl-[5-(trifluoromethyl)pyrimidin-2-yl]azanium (PubChem CID 131985575) has the molecular formula C13H22F3N4O+ and a molecular weight of 307.34 g/mol. Its IUPAC name is (S)-2-aminobutyl-(2-methoxyethyl)-methyl-[5-(trifluoromethyl)pyrimidin-2-yl]azanium.

Molecular Properties

Compound Name(S)-2-aminobutyl-(2-methoxyethyl)-methyl-[5-(trifluoromethyl)pyrimidin-2-yl]azanium
PubChem CID131985575
Molecular FormulaC13H22F3N4O+
Molecular Weight307.34 g/mol
Exact Mass307.17
IUPAC Name(S)-2-aminobutyl-(2-methoxyethyl)-methyl-[5-(trifluoromethyl)pyrimidin-2-yl]azanium
SMILESCCC(N)C[N@@+](C)(CCOC)c1ncc(C(F)(F)F)cn1
InChIInChI=1S/C13H22F3N4O/c1-4-11(17)9-20(2,5-6-21-3)12-18-7-10(8-19-12)13(14,15)16/h7-8,11H,4-6,9,17H2,1-3H3/q+1/t11?,20-/m1/s1
InChIKeyZRUHQQNPSQVPEF-ZRYLAOAESA-N
XLogP1.82
TPSA61.03 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.34
LogP ≤ 51.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (S)-2-aminobutyl-(2-methoxyethyl)-methyl-[5-(trifluoromethyl)pyrimidin-2-yl]azanium?
The IUPAC name of (S)-2-aminobutyl-(2-methoxyethyl)-methyl-[5-(trifluoromethyl)pyrimidin-2-yl]azanium (CID 131985575) is (S)-2-aminobutyl-(2-methoxyethyl)-methyl-[5-(trifluoromethyl)pyrimidin-2-yl]azanium.
What is the SMILES notation for (S)-2-aminobutyl-(2-methoxyethyl)-methyl-[5-(trifluoromethyl)pyrimidin-2-yl]azanium?
The canonical SMILES for (S)-2-aminobutyl-(2-methoxyethyl)-methyl-[5-(trifluoromethyl)pyrimidin-2-yl]azanium is CCC(N)C[N@@+](C)(CCOC)c1ncc(C(F)(F)F)cn1.
What is the InChIKey of (S)-2-aminobutyl-(2-methoxyethyl)-methyl-[5-(trifluoromethyl)pyrimidin-2-yl]azanium?
The InChIKey is ZRUHQQNPSQVPEF-ZRYLAOAESA-N. The full InChI is InChI=1S/C13H22F3N4O/c1-4-11(17)9-20(2,5-6-21-3)12-18-7-10(8-19-12)13(14,15)16/h7-8,11H,4-6,9,17H2,1-3H3/q+1/t11?,20-/m1/s1.
What are the key properties of (S)-2-aminobutyl-(2-methoxyethyl)-methyl-[5-(trifluoromethyl)pyrimidin-2-yl]azanium?
(S)-2-aminobutyl-(2-methoxyethyl)-methyl-[5-(trifluoromethyl)pyrimidin-2-yl]azanium has a molecular weight of 307.34 g/mol, XLogP of 1.82, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (S)-2-aminobutyl-(2-methoxyethyl)-methyl-[5-(trifluoromethyl)pyrimidin-2-yl]azanium is sourced from PubChem (CID 131985575), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).