2-pyrimidin-4-ylguanidine;2,2,2-trifluoroacetic acid

C7H8F3N5O2 — CID 162657343

IUPAC2-pyrimidin-4-ylguanidine;2,2,2-trifluoroacetic acid
SMILESNC(N)=Nc1ccncn1.O=C(O)C(F)(F)F
InChIInChI=1S/C5H7N5.C2HF3O2/c6-5(7)10-4-1-2-8-3-9-4;3-2(4,5)1(6)7/h1-3H,(H4,6,7,8,9,10);(H,6,7)
InChIKeyPXFJGRLKQJROQA-UHFFFAOYSA-N
MW251.17 g/mol
LogP0.01
Rot. Bonds1

About 2-pyrimidin-4-ylguanidine;2,2,2-trifluoroacetic acid

2-pyrimidin-4-ylguanidine;2,2,2-trifluoroacetic acid (PubChem CID 162657343) has the molecular formula C7H8F3N5O2 and a molecular weight of 251.17 g/mol. Its IUPAC name is 2-pyrimidin-4-ylguanidine;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name2-pyrimidin-4-ylguanidine;2,2,2-trifluoroacetic acid
PubChem CID162657343
Molecular FormulaC7H8F3N5O2
Molecular Weight251.17 g/mol
Exact Mass251.06
IUPAC Name2-pyrimidin-4-ylguanidine;2,2,2-trifluoroacetic acid
SMILESNC(N)=Nc1ccncn1.O=C(O)C(F)(F)F
InChIInChI=1S/C5H7N5.C2HF3O2/c6-5(7)10-4-1-2-8-3-9-4;3-2(4,5)1(6)7/h1-3H,(H4,6,7,8,9,10);(H,6,7)
InChIKeyPXFJGRLKQJROQA-UHFFFAOYSA-N
XLogP0.01
TPSA127.48 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.17
LogP ≤ 50.01
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-pyrimidin-4-ylguanidine;2,2,2-trifluoroacetic acid?
The IUPAC name of 2-pyrimidin-4-ylguanidine;2,2,2-trifluoroacetic acid (CID 162657343) is 2-pyrimidin-4-ylguanidine;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 2-pyrimidin-4-ylguanidine;2,2,2-trifluoroacetic acid?
The canonical SMILES for 2-pyrimidin-4-ylguanidine;2,2,2-trifluoroacetic acid is NC(N)=Nc1ccncn1.O=C(O)C(F)(F)F.
What is the InChIKey of 2-pyrimidin-4-ylguanidine;2,2,2-trifluoroacetic acid?
The InChIKey is PXFJGRLKQJROQA-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H7N5.C2HF3O2/c6-5(7)10-4-1-2-8-3-9-4;3-2(4,5)1(6)7/h1-3H,(H4,6,7,8,9,10);(H,6,7).
What are the key properties of 2-pyrimidin-4-ylguanidine;2,2,2-trifluoroacetic acid?
2-pyrimidin-4-ylguanidine;2,2,2-trifluoroacetic acid has a molecular weight of 251.17 g/mol, XLogP of 0.01, 1 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-pyrimidin-4-ylguanidine;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 162657343), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).