pyrimidine-4-carboxamide;2,2,2-trifluoroacetic acid

C7H6F3N3O3 — CID 160922630

IUPACpyrimidine-4-carboxamide;2,2,2-trifluoroacetic acid
SMILESNC(=O)c1ccncn1.O=C(O)C(F)(F)F
InChIInChI=1S/C5H5N3O.C2HF3O2/c6-5(9)4-1-2-7-3-8-4;3-2(4,5)1(6)7/h1-3H,(H2,6,9);(H,6,7)
InChIKeySSFPLTJTUJJJML-UHFFFAOYSA-N
MW237.14 g/mol
LogP0.21
Rot. Bonds1

About pyrimidine-4-carboxamide;2,2,2-trifluoroacetic acid

pyrimidine-4-carboxamide;2,2,2-trifluoroacetic acid (PubChem CID 160922630) has the molecular formula C7H6F3N3O3 and a molecular weight of 237.14 g/mol. Its IUPAC name is pyrimidine-4-carboxamide;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Namepyrimidine-4-carboxamide;2,2,2-trifluoroacetic acid
PubChem CID160922630
Molecular FormulaC7H6F3N3O3
Molecular Weight237.14 g/mol
Exact Mass237.04
IUPAC Namepyrimidine-4-carboxamide;2,2,2-trifluoroacetic acid
SMILESNC(=O)c1ccncn1.O=C(O)C(F)(F)F
InChIInChI=1S/C5H5N3O.C2HF3O2/c6-5(9)4-1-2-7-3-8-4;3-2(4,5)1(6)7/h1-3H,(H2,6,9);(H,6,7)
InChIKeySSFPLTJTUJJJML-UHFFFAOYSA-N
XLogP0.21
TPSA106.17 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500237.14
LogP ≤ 50.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

Pyrimidine-4-carbohydrazide
CID 468664
Pyrimidine-4-carboxamide
CID 17861762
2-Chloropyrimidine-4-carboxamide
CID 247028
2-chloro-N-methoxy-N-methylpyrimidine-4-carboxamide
CID 77231350
2-(Trifluoromethyl)pyrimidine-4-carboxamide
CID 17750126
2-Methylsulfanylpyrimidine-4-carboxamide
CID 57428540
Pyrimidine dicarboxamide
CID 68833476
2-Fluoropyrimidine-4-carboxamide
CID 17804391
2-(4,4-Difluorobut-3-enylsulfanyl)pyrimidine-4-carboxamide
CID 21478921
Trifluoromethyl-pyrimidine-4-carboxylic acid methoxy-methyl-amide
CID 53404824
N-(2,2-difluoro-3,3-dimethylbutyl)pyrimidine-4-carboxamide
CID 58044325
N-(trifluoromethyl)pyrimidine-4-carboxamide
CID 69114206

Frequently Asked Questions

What is the IUPAC name of pyrimidine-4-carboxamide;2,2,2-trifluoroacetic acid?
The IUPAC name of pyrimidine-4-carboxamide;2,2,2-trifluoroacetic acid (CID 160922630) is pyrimidine-4-carboxamide;2,2,2-trifluoroacetic acid.
What is the SMILES notation for pyrimidine-4-carboxamide;2,2,2-trifluoroacetic acid?
The canonical SMILES for pyrimidine-4-carboxamide;2,2,2-trifluoroacetic acid is NC(=O)c1ccncn1.O=C(O)C(F)(F)F.
What is the InChIKey of pyrimidine-4-carboxamide;2,2,2-trifluoroacetic acid?
The InChIKey is SSFPLTJTUJJJML-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H5N3O.C2HF3O2/c6-5(9)4-1-2-7-3-8-4;3-2(4,5)1(6)7/h1-3H,(H2,6,9);(H,6,7).
What are the key properties of pyrimidine-4-carboxamide;2,2,2-trifluoroacetic acid?
pyrimidine-4-carboxamide;2,2,2-trifluoroacetic acid has a molecular weight of 237.14 g/mol, XLogP of 0.21, 1 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for pyrimidine-4-carboxamide;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 160922630), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).