2H-pyrimidine-1-carbaldehyde;2,2,2-trifluoroacetic acid

C7H7F3N2O3 — CID 174663638

IUPAC2H-pyrimidine-1-carbaldehyde;2,2,2-trifluoroacetic acid
SMILESO=C(O)C(F)(F)F.O=CN1C=CC=NC1
InChIInChI=1S/C5H6N2O.C2HF3O2/c8-5-7-3-1-2-6-4-7;3-2(4,5)1(6)7/h1-3,5H,4H2;(H,6,7)
InChIKeyHGCGEWAMSZWYNM-UHFFFAOYSA-N
MW224.14 g/mol
LogP0.63
Rot. Bonds1

About 2H-pyrimidine-1-carbaldehyde;2,2,2-trifluoroacetic acid

2H-pyrimidine-1-carbaldehyde;2,2,2-trifluoroacetic acid (PubChem CID 174663638) has the molecular formula C7H7F3N2O3 and a molecular weight of 224.14 g/mol. Its IUPAC name is 2H-pyrimidine-1-carbaldehyde;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name2H-pyrimidine-1-carbaldehyde;2,2,2-trifluoroacetic acid
PubChem CID174663638
Molecular FormulaC7H7F3N2O3
Molecular Weight224.14 g/mol
Exact Mass224.04
IUPAC Name2H-pyrimidine-1-carbaldehyde;2,2,2-trifluoroacetic acid
SMILESO=C(O)C(F)(F)F.O=CN1C=CC=NC1
InChIInChI=1S/C5H6N2O.C2HF3O2/c8-5-7-3-1-2-6-4-7;3-2(4,5)1(6)7/h1-3,5H,4H2;(H,6,7)
InChIKeyHGCGEWAMSZWYNM-UHFFFAOYSA-N
XLogP0.63
TPSA69.97 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500224.14
LogP ≤ 50.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2H-pyrimidine-1-carbaldehyde;2,2,2-trifluoroacetic acid?
The IUPAC name of 2H-pyrimidine-1-carbaldehyde;2,2,2-trifluoroacetic acid (CID 174663638) is 2H-pyrimidine-1-carbaldehyde;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 2H-pyrimidine-1-carbaldehyde;2,2,2-trifluoroacetic acid?
The canonical SMILES for 2H-pyrimidine-1-carbaldehyde;2,2,2-trifluoroacetic acid is O=C(O)C(F)(F)F.O=CN1C=CC=NC1.
What is the InChIKey of 2H-pyrimidine-1-carbaldehyde;2,2,2-trifluoroacetic acid?
The InChIKey is HGCGEWAMSZWYNM-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H6N2O.C2HF3O2/c8-5-7-3-1-2-6-4-7;3-2(4,5)1(6)7/h1-3,5H,4H2;(H,6,7).
What are the key properties of 2H-pyrimidine-1-carbaldehyde;2,2,2-trifluoroacetic acid?
2H-pyrimidine-1-carbaldehyde;2,2,2-trifluoroacetic acid has a molecular weight of 224.14 g/mol, XLogP of 0.63, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2H-pyrimidine-1-carbaldehyde;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 174663638), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).