2-amino-3-methyl-2-[[5-(trifluoromethyl)pyrimidin-2-yl]amino]heptanoic acid

C13H19F3N4O2 — CID 174212125

IUPAC2-amino-3-methyl-2-[[5-(trifluoromethyl)pyrimidin-2-yl]amino]heptanoic acid
SMILESCCCCC(C)C(N)(Nc1ncc(C(F)(F)F)cn1)C(=O)O
InChIInChI=1S/C13H19F3N4O2/c1-3-4-5-8(2)12(17,10(21)22)20-11-18-6-9(7-19-11)13(14,15)16/h6-8H,3-5,17H2,1-2H3,(H,21,22)(H,18,19,20)
InChIKeyYBIYQPSKPFNQEY-UHFFFAOYSA-N
MW320.31 g/mol
LogP2.47
Rot. Bonds7

About 2-amino-3-methyl-2-[[5-(trifluoromethyl)pyrimidin-2-yl]amino]heptanoic acid

2-amino-3-methyl-2-[[5-(trifluoromethyl)pyrimidin-2-yl]amino]heptanoic acid (PubChem CID 174212125) has the molecular formula C13H19F3N4O2 and a molecular weight of 320.31 g/mol. Its IUPAC name is 2-amino-3-methyl-2-[[5-(trifluoromethyl)pyrimidin-2-yl]amino]heptanoic acid.

Molecular Properties

Compound Name2-amino-3-methyl-2-[[5-(trifluoromethyl)pyrimidin-2-yl]amino]heptanoic acid
PubChem CID174212125
Molecular FormulaC13H19F3N4O2
Molecular Weight320.31 g/mol
Exact Mass320.15
IUPAC Name2-amino-3-methyl-2-[[5-(trifluoromethyl)pyrimidin-2-yl]amino]heptanoic acid
SMILESCCCCC(C)C(N)(Nc1ncc(C(F)(F)F)cn1)C(=O)O
InChIInChI=1S/C13H19F3N4O2/c1-3-4-5-8(2)12(17,10(21)22)20-11-18-6-9(7-19-11)13(14,15)16/h6-8H,3-5,17H2,1-2H3,(H,21,22)(H,18,19,20)
InChIKeyYBIYQPSKPFNQEY-UHFFFAOYSA-N
XLogP2.47
TPSA101.13 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.31
LogP ≤ 52.47
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-amino-3-methyl-2-[[5-(trifluoromethyl)pyrimidin-2-yl]amino]heptanoic acid?
The IUPAC name of 2-amino-3-methyl-2-[[5-(trifluoromethyl)pyrimidin-2-yl]amino]heptanoic acid (CID 174212125) is 2-amino-3-methyl-2-[[5-(trifluoromethyl)pyrimidin-2-yl]amino]heptanoic acid.
What is the SMILES notation for 2-amino-3-methyl-2-[[5-(trifluoromethyl)pyrimidin-2-yl]amino]heptanoic acid?
The canonical SMILES for 2-amino-3-methyl-2-[[5-(trifluoromethyl)pyrimidin-2-yl]amino]heptanoic acid is CCCCC(C)C(N)(Nc1ncc(C(F)(F)F)cn1)C(=O)O.
What is the InChIKey of 2-amino-3-methyl-2-[[5-(trifluoromethyl)pyrimidin-2-yl]amino]heptanoic acid?
The InChIKey is YBIYQPSKPFNQEY-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19F3N4O2/c1-3-4-5-8(2)12(17,10(21)22)20-11-18-6-9(7-19-11)13(14,15)16/h6-8H,3-5,17H2,1-2H3,(H,21,22)(H,18,19,20).
What are the key properties of 2-amino-3-methyl-2-[[5-(trifluoromethyl)pyrimidin-2-yl]amino]heptanoic acid?
2-amino-3-methyl-2-[[5-(trifluoromethyl)pyrimidin-2-yl]amino]heptanoic acid has a molecular weight of 320.31 g/mol, XLogP of 2.47, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-3-methyl-2-[[5-(trifluoromethyl)pyrimidin-2-yl]amino]heptanoic acid is sourced from PubChem (CID 174212125), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).