2-methyl-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]pentanoic acid

C11H14F3N3O2 — CID 104683281

IUPAC2-methyl-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]pentanoic acid
SMILESCC(CCCNc1nccc(C(F)(F)F)n1)C(=O)O
InChIInChI=1S/C11H14F3N3O2/c1-7(9(18)19)3-2-5-15-10-16-6-4-8(17-10)11(12,13)14/h4,6-7H,2-3,5H2,1H3,(H,18,19)(H,15,16,17)
InChIKeyFILVPLZRYBPAAI-UHFFFAOYSA-N
MW277.25 g/mol
LogP2.41
Rot. Bonds6

About 2-methyl-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]pentanoic acid

2-methyl-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]pentanoic acid (PubChem CID 104683281) has the molecular formula C11H14F3N3O2 and a molecular weight of 277.25 g/mol. Its IUPAC name is 2-methyl-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]pentanoic acid.

Molecular Properties

Compound Name2-methyl-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]pentanoic acid
PubChem CID104683281
Molecular FormulaC11H14F3N3O2
Molecular Weight277.25 g/mol
Exact Mass277.10
IUPAC Name2-methyl-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]pentanoic acid
SMILESCC(CCCNc1nccc(C(F)(F)F)n1)C(=O)O
InChIInChI=1S/C11H14F3N3O2/c1-7(9(18)19)3-2-5-15-10-16-6-4-8(17-10)11(12,13)14/h4,6-7H,2-3,5H2,1H3,(H,18,19)(H,15,16,17)
InChIKeyFILVPLZRYBPAAI-UHFFFAOYSA-N
XLogP2.41
TPSA75.11 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.25
LogP ≤ 52.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

4,4-dimethyl-6-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]hexanoic acid
CID 65285293
2-methyl-5-[(4-propoxypyrimidin-2-yl)amino]pentanoic acid
CID 104683082
4-methyl-2-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]pentanoic acid
CID 64584680
3-methyl-4-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]butanoic acid
CID 81065475
N-(4-chlorobutyl)-4-(trifluoromethyl)pyrimidin-2-amine
CID 106845038
4-(trifluoromethyl)-N-(2,2,3-trimethylbutyl)pyrimidin-2-amine
CID 102609044
N'-[4-(trifluoromethyl)pyrimidin-2-yl]pentane-1,5-diamine
CID 107323566
(2S)-2-amino-3,3-dimethyl-N-[2-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]ethyl]butanamide;hydrochloride
CID 119708124
N-pent-4-ynyl-4-(trifluoromethyl)pyrimidin-2-amine
CID 103704497
N-[2-(2-methylpropoxy)ethyl]-4-(trifluoromethyl)pyrimidin-2-amine
CID 115586276
2-(methylamino)-N-[2-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]ethyl]acetamide;hydrochloride
CID 119708120
N-hex-5-ynyl-4-(trifluoromethyl)pyrimidin-2-amine
CID 113255994

Frequently Asked Questions

What is the IUPAC name of 2-methyl-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]pentanoic acid?
The IUPAC name of 2-methyl-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]pentanoic acid (CID 104683281) is 2-methyl-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]pentanoic acid.
What is the SMILES notation for 2-methyl-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]pentanoic acid?
The canonical SMILES for 2-methyl-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]pentanoic acid is CC(CCCNc1nccc(C(F)(F)F)n1)C(=O)O.
What is the InChIKey of 2-methyl-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]pentanoic acid?
The InChIKey is FILVPLZRYBPAAI-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14F3N3O2/c1-7(9(18)19)3-2-5-15-10-16-6-4-8(17-10)11(12,13)14/h4,6-7H,2-3,5H2,1H3,(H,18,19)(H,15,16,17).
What are the key properties of 2-methyl-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]pentanoic acid?
2-methyl-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]pentanoic acid has a molecular weight of 277.25 g/mol, XLogP of 2.41, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]pentanoic acid is sourced from PubChem (CID 104683281), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).