4-N-pyrimidin-4-ylpyrimidine-2,4-diamine;2,2,2-trifluoroacetate

C10H8F3N6O2- — CID 117074193

IUPAC4-N-pyrimidin-4-ylpyrimidine-2,4-diamine;2,2,2-trifluoroacetate
SMILESNc1nccc(Nc2ccncn2)n1.O=C([O-])C(F)(F)F
InChIInChI=1S/C8H8N6.C2HF3O2/c9-8-11-4-2-7(14-8)13-6-1-3-10-5-12-6;3-2(4,5)1(6)7/h1-5H,(H3,9,10,11,12,13,14);(H,6,7)/p-1
InChIKeyPINLANJUOOHYDX-UHFFFAOYSA-M
MW301.21 g/mol
LogP-0.11
Rot. Bonds2

About 4-N-pyrimidin-4-ylpyrimidine-2,4-diamine;2,2,2-trifluoroacetate

4-N-pyrimidin-4-ylpyrimidine-2,4-diamine;2,2,2-trifluoroacetate (PubChem CID 117074193) has the molecular formula C10H8F3N6O2- and a molecular weight of 301.21 g/mol. Its IUPAC name is 4-N-pyrimidin-4-ylpyrimidine-2,4-diamine;2,2,2-trifluoroacetate.

Molecular Properties

Compound Name4-N-pyrimidin-4-ylpyrimidine-2,4-diamine;2,2,2-trifluoroacetate
PubChem CID117074193
Molecular FormulaC10H8F3N6O2-
Molecular Weight301.21 g/mol
Exact Mass301.07
IUPAC Name4-N-pyrimidin-4-ylpyrimidine-2,4-diamine;2,2,2-trifluoroacetate
SMILESNc1nccc(Nc2ccncn2)n1.O=C([O-])C(F)(F)F
InChIInChI=1S/C8H8N6.C2HF3O2/c9-8-11-4-2-7(14-8)13-6-1-3-10-5-12-6;3-2(4,5)1(6)7/h1-5H,(H3,9,10,11,12,13,14);(H,6,7)/p-1
InChIKeyPINLANJUOOHYDX-UHFFFAOYSA-M
XLogP-0.11
TPSA129.74 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.21
LogP ≤ 5-0.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 4-N-pyrimidin-4-ylpyrimidine-2,4-diamine;2,2,2-trifluoroacetate?
The IUPAC name of 4-N-pyrimidin-4-ylpyrimidine-2,4-diamine;2,2,2-trifluoroacetate (CID 117074193) is 4-N-pyrimidin-4-ylpyrimidine-2,4-diamine;2,2,2-trifluoroacetate.
What is the SMILES notation for 4-N-pyrimidin-4-ylpyrimidine-2,4-diamine;2,2,2-trifluoroacetate?
The canonical SMILES for 4-N-pyrimidin-4-ylpyrimidine-2,4-diamine;2,2,2-trifluoroacetate is Nc1nccc(Nc2ccncn2)n1.O=C([O-])C(F)(F)F.
What is the InChIKey of 4-N-pyrimidin-4-ylpyrimidine-2,4-diamine;2,2,2-trifluoroacetate?
The InChIKey is PINLANJUOOHYDX-UHFFFAOYSA-M. The full InChI is InChI=1S/C8H8N6.C2HF3O2/c9-8-11-4-2-7(14-8)13-6-1-3-10-5-12-6;3-2(4,5)1(6)7/h1-5H,(H3,9,10,11,12,13,14);(H,6,7)/p-1.
What are the key properties of 4-N-pyrimidin-4-ylpyrimidine-2,4-diamine;2,2,2-trifluoroacetate?
4-N-pyrimidin-4-ylpyrimidine-2,4-diamine;2,2,2-trifluoroacetate has a molecular weight of 301.21 g/mol, XLogP of -0.11, 2 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-N-pyrimidin-4-ylpyrimidine-2,4-diamine;2,2,2-trifluoroacetate is sourced from PubChem (CID 117074193), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).