4,4-dimethyl-2-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]pentanoic acid

C12H16F3N3O2 — CID 22063154

IUPAC4,4-dimethyl-2-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]pentanoic acid
SMILESCC(C)(C)CC(Nc1nccc(C(F)(F)F)n1)C(=O)O
InChIInChI=1S/C12H16F3N3O2/c1-11(2,3)6-7(9(19)20)17-10-16-5-4-8(18-10)12(13,14)15/h4-5,7H,6H2,1-3H3,(H,19,20)(H,16,17,18)
InChIKeyMNDUTILITKXCMU-UHFFFAOYSA-N
MW291.27 g/mol
LogP2.80
Rot. Bonds4

About 4,4-dimethyl-2-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]pentanoic acid

4,4-dimethyl-2-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]pentanoic acid (PubChem CID 22063154) has the molecular formula C12H16F3N3O2 and a molecular weight of 291.27 g/mol. Its IUPAC name is 4,4-dimethyl-2-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]pentanoic acid.

Molecular Properties

Compound Name4,4-dimethyl-2-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]pentanoic acid
PubChem CID22063154
Molecular FormulaC12H16F3N3O2
Molecular Weight291.27 g/mol
Exact Mass291.12
IUPAC Name4,4-dimethyl-2-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]pentanoic acid
SMILESCC(C)(C)CC(Nc1nccc(C(F)(F)F)n1)C(=O)O
InChIInChI=1S/C12H16F3N3O2/c1-11(2,3)6-7(9(19)20)17-10-16-5-4-8(18-10)12(13,14)15/h4-5,7H,6H2,1-3H3,(H,19,20)(H,16,17,18)
InChIKeyMNDUTILITKXCMU-UHFFFAOYSA-N
XLogP2.80
TPSA75.11 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.27
LogP ≤ 52.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4,4-dimethyl-2-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]pentanoic acid?
The IUPAC name of 4,4-dimethyl-2-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]pentanoic acid (CID 22063154) is 4,4-dimethyl-2-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]pentanoic acid.
What is the SMILES notation for 4,4-dimethyl-2-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]pentanoic acid?
The canonical SMILES for 4,4-dimethyl-2-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]pentanoic acid is CC(C)(C)CC(Nc1nccc(C(F)(F)F)n1)C(=O)O.
What is the InChIKey of 4,4-dimethyl-2-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]pentanoic acid?
The InChIKey is MNDUTILITKXCMU-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16F3N3O2/c1-11(2,3)6-7(9(19)20)17-10-16-5-4-8(18-10)12(13,14)15/h4-5,7H,6H2,1-3H3,(H,19,20)(H,16,17,18).
What are the key properties of 4,4-dimethyl-2-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]pentanoic acid?
4,4-dimethyl-2-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]pentanoic acid has a molecular weight of 291.27 g/mol, XLogP of 2.80, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4,4-dimethyl-2-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]pentanoic acid is sourced from PubChem (CID 22063154), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).