3-methyl-4-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]butanoic acid

C10H12F3N3O2 — CID 81065475

IUPAC3-methyl-4-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]butanoic acid
SMILESCC(CNc1nccc(C(F)(F)F)n1)CC(=O)O
InChIInChI=1S/C10H12F3N3O2/c1-6(4-8(17)18)5-15-9-14-3-2-7(16-9)10(11,12)13/h2-3,6H,4-5H2,1H3,(H,17,18)(H,14,15,16)
InChIKeyPZPVEGUNYXZPAI-UHFFFAOYSA-N
MW263.22 g/mol
LogP2.02
Rot. Bonds5

About 3-methyl-4-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]butanoic acid

3-methyl-4-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]butanoic acid (PubChem CID 81065475) has the molecular formula C10H12F3N3O2 and a molecular weight of 263.22 g/mol. Its IUPAC name is 3-methyl-4-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]butanoic acid.

Molecular Properties

Compound Name3-methyl-4-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]butanoic acid
PubChem CID81065475
Molecular FormulaC10H12F3N3O2
Molecular Weight263.22 g/mol
Exact Mass263.09
IUPAC Name3-methyl-4-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]butanoic acid
SMILESCC(CNc1nccc(C(F)(F)F)n1)CC(=O)O
InChIInChI=1S/C10H12F3N3O2/c1-6(4-8(17)18)5-15-9-14-3-2-7(16-9)10(11,12)13/h2-3,6H,4-5H2,1H3,(H,17,18)(H,14,15,16)
InChIKeyPZPVEGUNYXZPAI-UHFFFAOYSA-N
XLogP2.02
TPSA75.11 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.22
LogP ≤ 52.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

2-methyl-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]pentanoic acid
CID 104683281
4-(trifluoromethyl)-N-(2,2,3-trimethylbutyl)pyrimidin-2-amine
CID 102609044
4,4-dimethyl-6-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]hexanoic acid
CID 65285293
N-butan-2-yl-2-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]propanamide
CID 47464136
3-ethyl-1-N-[4-(trifluoromethyl)pyrimidin-2-yl]pentane-1,2-diamine
CID 106287283
4,4-dimethyl-1-N-[4-(trifluoromethyl)pyrimidin-2-yl]pentane-1,2-diamine
CID 107159109
4-methyl-2-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]pentanoic acid
CID 64584680
N-ethyl-2-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]acetamide
CID 60732159
(2R)-2-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]propan-1-ol
CID 95620017
2-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]propan-1-ol
CID 56786340
N-propan-2-yl-4-(trifluoromethyl)pyrimidin-2-amine
CID 2796113
N-propyl-2-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]propanamide
CID 47159154

Frequently Asked Questions

What is the IUPAC name of 3-methyl-4-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]butanoic acid?
The IUPAC name of 3-methyl-4-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]butanoic acid (CID 81065475) is 3-methyl-4-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]butanoic acid.
What is the SMILES notation for 3-methyl-4-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]butanoic acid?
The canonical SMILES for 3-methyl-4-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]butanoic acid is CC(CNc1nccc(C(F)(F)F)n1)CC(=O)O.
What is the InChIKey of 3-methyl-4-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]butanoic acid?
The InChIKey is PZPVEGUNYXZPAI-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H12F3N3O2/c1-6(4-8(17)18)5-15-9-14-3-2-7(16-9)10(11,12)13/h2-3,6H,4-5H2,1H3,(H,17,18)(H,14,15,16).
What are the key properties of 3-methyl-4-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]butanoic acid?
3-methyl-4-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]butanoic acid has a molecular weight of 263.22 g/mol, XLogP of 2.02, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-4-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]butanoic acid is sourced from PubChem (CID 81065475), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).