1-[2-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]ethyl]imidazole-4-carboxylic acid

C11H10F3N5O2 — CID 107498482

IUPAC1-[2-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]ethyl]imidazole-4-carboxylic acid
SMILESO=C(O)c1cn(CCNc2nccc(C(F)(F)F)n2)cn1
InChIInChI=1S/C11H10F3N5O2/c12-11(13,14)8-1-2-15-10(18-8)16-3-4-19-5-7(9(20)21)17-6-19/h1-2,5-6H,3-4H2,(H,20,21)(H,15,16,18)
InChIKeyYXEXRXFPNKVFOI-UHFFFAOYSA-N
MW301.23 g/mol
LogP1.50
Rot. Bonds5

About 1-[2-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]ethyl]imidazole-4-carboxylic acid

1-[2-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]ethyl]imidazole-4-carboxylic acid (PubChem CID 107498482) has the molecular formula C11H10F3N5O2 and a molecular weight of 301.23 g/mol. Its IUPAC name is 1-[2-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]ethyl]imidazole-4-carboxylic acid.

Molecular Properties

Compound Name1-[2-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]ethyl]imidazole-4-carboxylic acid
PubChem CID107498482
Molecular FormulaC11H10F3N5O2
Molecular Weight301.23 g/mol
Exact Mass301.08
IUPAC Name1-[2-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]ethyl]imidazole-4-carboxylic acid
SMILESO=C(O)c1cn(CCNc2nccc(C(F)(F)F)n2)cn1
InChIInChI=1S/C11H10F3N5O2/c12-11(13,14)8-1-2-15-10(18-8)16-3-4-19-5-7(9(20)21)17-6-19/h1-2,5-6H,3-4H2,(H,20,21)(H,15,16,18)
InChIKeyYXEXRXFPNKVFOI-UHFFFAOYSA-N
XLogP1.50
TPSA92.93 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.23
LogP ≤ 51.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-[2-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]ethyl]imidazole-4-carboxylic acid?
The IUPAC name of 1-[2-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]ethyl]imidazole-4-carboxylic acid (CID 107498482) is 1-[2-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]ethyl]imidazole-4-carboxylic acid.
What is the SMILES notation for 1-[2-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]ethyl]imidazole-4-carboxylic acid?
The canonical SMILES for 1-[2-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]ethyl]imidazole-4-carboxylic acid is O=C(O)c1cn(CCNc2nccc(C(F)(F)F)n2)cn1.
What is the InChIKey of 1-[2-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]ethyl]imidazole-4-carboxylic acid?
The InChIKey is YXEXRXFPNKVFOI-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H10F3N5O2/c12-11(13,14)8-1-2-15-10(18-8)16-3-4-19-5-7(9(20)21)17-6-19/h1-2,5-6H,3-4H2,(H,20,21)(H,15,16,18).
What are the key properties of 1-[2-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]ethyl]imidazole-4-carboxylic acid?
1-[2-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]ethyl]imidazole-4-carboxylic acid has a molecular weight of 301.23 g/mol, XLogP of 1.50, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]ethyl]imidazole-4-carboxylic acid is sourced from PubChem (CID 107498482), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).