4-methyl-4-[[4-methyl-6-(trifluoromethyl)pyrimidin-2-yl]amino]pentanoic acid

C12H16F3N3O2 — CID 122059072

IUPAC4-methyl-4-[[4-methyl-6-(trifluoromethyl)pyrimidin-2-yl]amino]pentanoic acid
SMILESCc1cc(C(F)(F)F)nc(NC(C)(C)CCC(=O)O)n1
InChIInChI=1S/C12H16F3N3O2/c1-7-6-8(12(13,14)15)17-10(16-7)18-11(2,3)5-4-9(19)20/h6H,4-5H2,1-3H3,(H,19,20)(H,16,17,18)
InChIKeyMIDPFGOWSVVTRU-UHFFFAOYSA-N
MW291.27 g/mol
LogP2.86
Rot. Bonds5

About 4-methyl-4-[[4-methyl-6-(trifluoromethyl)pyrimidin-2-yl]amino]pentanoic acid

4-methyl-4-[[4-methyl-6-(trifluoromethyl)pyrimidin-2-yl]amino]pentanoic acid (PubChem CID 122059072) has the molecular formula C12H16F3N3O2 and a molecular weight of 291.27 g/mol. Its IUPAC name is 4-methyl-4-[[4-methyl-6-(trifluoromethyl)pyrimidin-2-yl]amino]pentanoic acid.

Molecular Properties

Compound Name4-methyl-4-[[4-methyl-6-(trifluoromethyl)pyrimidin-2-yl]amino]pentanoic acid
PubChem CID122059072
Molecular FormulaC12H16F3N3O2
Molecular Weight291.27 g/mol
Exact Mass291.12
IUPAC Name4-methyl-4-[[4-methyl-6-(trifluoromethyl)pyrimidin-2-yl]amino]pentanoic acid
SMILESCc1cc(C(F)(F)F)nc(NC(C)(C)CCC(=O)O)n1
InChIInChI=1S/C12H16F3N3O2/c1-7-6-8(12(13,14)15)17-10(16-7)18-11(2,3)5-4-9(19)20/h6H,4-5H2,1-3H3,(H,19,20)(H,16,17,18)
InChIKeyMIDPFGOWSVVTRU-UHFFFAOYSA-N
XLogP2.86
TPSA75.11 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.27
LogP ≤ 52.86
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-methyl-4-[[4-methyl-6-(trifluoromethyl)pyrimidin-2-yl]amino]pentanoic acid?
The IUPAC name of 4-methyl-4-[[4-methyl-6-(trifluoromethyl)pyrimidin-2-yl]amino]pentanoic acid (CID 122059072) is 4-methyl-4-[[4-methyl-6-(trifluoromethyl)pyrimidin-2-yl]amino]pentanoic acid.
What is the SMILES notation for 4-methyl-4-[[4-methyl-6-(trifluoromethyl)pyrimidin-2-yl]amino]pentanoic acid?
The canonical SMILES for 4-methyl-4-[[4-methyl-6-(trifluoromethyl)pyrimidin-2-yl]amino]pentanoic acid is Cc1cc(C(F)(F)F)nc(NC(C)(C)CCC(=O)O)n1.
What is the InChIKey of 4-methyl-4-[[4-methyl-6-(trifluoromethyl)pyrimidin-2-yl]amino]pentanoic acid?
The InChIKey is MIDPFGOWSVVTRU-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16F3N3O2/c1-7-6-8(12(13,14)15)17-10(16-7)18-11(2,3)5-4-9(19)20/h6H,4-5H2,1-3H3,(H,19,20)(H,16,17,18).
What are the key properties of 4-methyl-4-[[4-methyl-6-(trifluoromethyl)pyrimidin-2-yl]amino]pentanoic acid?
4-methyl-4-[[4-methyl-6-(trifluoromethyl)pyrimidin-2-yl]amino]pentanoic acid has a molecular weight of 291.27 g/mol, XLogP of 2.86, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-4-[[4-methyl-6-(trifluoromethyl)pyrimidin-2-yl]amino]pentanoic acid is sourced from PubChem (CID 122059072), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).