2H-pyrimidin-1-amine;2,2,2-trifluoroacetic acid

C6H8F3N3O2 — CID 172855108

IUPAC2H-pyrimidin-1-amine;2,2,2-trifluoroacetic acid
SMILESNN1C=CC=NC1.O=C(O)C(F)(F)F
InChIInChI=1S/C4H7N3.C2HF3O2/c5-7-3-1-2-6-4-7;3-2(4,5)1(6)7/h1-3H,4-5H2;(H,6,7)
InChIKeyYPAORJNWILZHBA-UHFFFAOYSA-N
MW211.14 g/mol
LogP0.35
Rot. Bonds

About 2H-pyrimidin-1-amine;2,2,2-trifluoroacetic acid

2H-pyrimidin-1-amine;2,2,2-trifluoroacetic acid (PubChem CID 172855108) has the molecular formula C6H8F3N3O2 and a molecular weight of 211.14 g/mol. Its IUPAC name is 2H-pyrimidin-1-amine;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name2H-pyrimidin-1-amine;2,2,2-trifluoroacetic acid
PubChem CID172855108
Molecular FormulaC6H8F3N3O2
Molecular Weight211.14 g/mol
Exact Mass211.06
IUPAC Name2H-pyrimidin-1-amine;2,2,2-trifluoroacetic acid
SMILESNN1C=CC=NC1.O=C(O)C(F)(F)F
InChIInChI=1S/C4H7N3.C2HF3O2/c5-7-3-1-2-6-4-7;3-2(4,5)1(6)7/h1-3H,4-5H2;(H,6,7)
InChIKeyYPAORJNWILZHBA-UHFFFAOYSA-N
XLogP0.35
TPSA78.92 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500211.14
LogP ≤ 50.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2H-pyrimidin-1-amine;2,2,2-trifluoroacetic acid?
The IUPAC name of 2H-pyrimidin-1-amine;2,2,2-trifluoroacetic acid (CID 172855108) is 2H-pyrimidin-1-amine;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 2H-pyrimidin-1-amine;2,2,2-trifluoroacetic acid?
The canonical SMILES for 2H-pyrimidin-1-amine;2,2,2-trifluoroacetic acid is NN1C=CC=NC1.O=C(O)C(F)(F)F.
What is the InChIKey of 2H-pyrimidin-1-amine;2,2,2-trifluoroacetic acid?
The InChIKey is YPAORJNWILZHBA-UHFFFAOYSA-N. The full InChI is InChI=1S/C4H7N3.C2HF3O2/c5-7-3-1-2-6-4-7;3-2(4,5)1(6)7/h1-3H,4-5H2;(H,6,7).
What are the key properties of 2H-pyrimidin-1-amine;2,2,2-trifluoroacetic acid?
2H-pyrimidin-1-amine;2,2,2-trifluoroacetic acid has a molecular weight of 211.14 g/mol, XLogP of 0.35, 0 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2H-pyrimidin-1-amine;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 172855108), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).