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

C9H5F3N4O2 — CID 64585673

IUPAC1-[4-(trifluoromethyl)pyrimidin-2-yl]imidazole-4-carboxylic acid
SMILESO=C(O)c1cn(-c2nccc(C(F)(F)F)n2)cn1
InChIInChI=1S/C9H5F3N4O2/c10-9(11,12)6-1-2-13-8(15-6)16-3-5(7(17)18)14-4-16/h1-4H,(H,17,18)
InChIKeyPYCBARXLPICHQD-UHFFFAOYSA-N
MW258.16 g/mol
LogP1.38
Rot. Bonds2

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

1-[4-(trifluoromethyl)pyrimidin-2-yl]imidazole-4-carboxylic acid (PubChem CID 64585673) has the molecular formula C9H5F3N4O2 and a molecular weight of 258.16 g/mol. Its IUPAC name is 1-[4-(trifluoromethyl)pyrimidin-2-yl]imidazole-4-carboxylic acid.

Molecular Properties

Compound Name1-[4-(trifluoromethyl)pyrimidin-2-yl]imidazole-4-carboxylic acid
PubChem CID64585673
Molecular FormulaC9H5F3N4O2
Molecular Weight258.16 g/mol
Exact Mass258.04
IUPAC Name1-[4-(trifluoromethyl)pyrimidin-2-yl]imidazole-4-carboxylic acid
SMILESO=C(O)c1cn(-c2nccc(C(F)(F)F)n2)cn1
InChIInChI=1S/C9H5F3N4O2/c10-9(11,12)6-1-2-13-8(15-6)16-3-5(7(17)18)14-4-16/h1-4H,(H,17,18)
InChIKeyPYCBARXLPICHQD-UHFFFAOYSA-N
XLogP1.38
TPSA80.90 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.16
LogP ≤ 51.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-[4-(trifluoromethyl)pyrimidin-2-yl]imidazole-4-carboxylic acid?
The IUPAC name of 1-[4-(trifluoromethyl)pyrimidin-2-yl]imidazole-4-carboxylic acid (CID 64585673) is 1-[4-(trifluoromethyl)pyrimidin-2-yl]imidazole-4-carboxylic acid.
What is the SMILES notation for 1-[4-(trifluoromethyl)pyrimidin-2-yl]imidazole-4-carboxylic acid?
The canonical SMILES for 1-[4-(trifluoromethyl)pyrimidin-2-yl]imidazole-4-carboxylic acid is O=C(O)c1cn(-c2nccc(C(F)(F)F)n2)cn1.
What is the InChIKey of 1-[4-(trifluoromethyl)pyrimidin-2-yl]imidazole-4-carboxylic acid?
The InChIKey is PYCBARXLPICHQD-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H5F3N4O2/c10-9(11,12)6-1-2-13-8(15-6)16-3-5(7(17)18)14-4-16/h1-4H,(H,17,18).
What are the key properties of 1-[4-(trifluoromethyl)pyrimidin-2-yl]imidazole-4-carboxylic acid?
1-[4-(trifluoromethyl)pyrimidin-2-yl]imidazole-4-carboxylic acid has a molecular weight of 258.16 g/mol, XLogP of 1.38, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(trifluoromethyl)pyrimidin-2-yl]imidazole-4-carboxylic acid is sourced from PubChem (CID 64585673), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).