pyrimidine-2,4-diamine;bis(2,2,2-trifluoroacetic acid)

C8H8F6N4O4 — CID 87223598

IUPACpyrimidine-2,4-diamine;bis(2,2,2-trifluoroacetic acid)
SMILESNc1ccnc(N)n1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIInChI=1S/C4H6N4.2C2HF3O2/c5-3-1-2-7-4(6)8-3;2*3-2(4,5)1(6)7/h1-2H,(H4,5,6,7,8);2*(H,6,7)
InChIKeySHDQYNPAUMIABZ-UHFFFAOYSA-N
MW338.16 g/mol
LogP0.91
Rot. Bonds

About pyrimidine-2,4-diamine;bis(2,2,2-trifluoroacetic acid)

pyrimidine-2,4-diamine;bis(2,2,2-trifluoroacetic acid) (PubChem CID 87223598) has the molecular formula C8H8F6N4O4 and a molecular weight of 338.16 g/mol. Its IUPAC name is pyrimidine-2,4-diamine;bis(2,2,2-trifluoroacetic acid).

Molecular Properties

Compound Namepyrimidine-2,4-diamine;bis(2,2,2-trifluoroacetic acid)
PubChem CID87223598
Molecular FormulaC8H8F6N4O4
Molecular Weight338.16 g/mol
Exact Mass338.04
IUPAC Namepyrimidine-2,4-diamine;bis(2,2,2-trifluoroacetic acid)
SMILESNc1ccnc(N)n1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIInChI=1S/C4H6N4.2C2HF3O2/c5-3-1-2-7-4(6)8-3;2*3-2(4,5)1(6)7/h1-2H,(H4,5,6,7,8);2*(H,6,7)
InChIKeySHDQYNPAUMIABZ-UHFFFAOYSA-N
XLogP0.91
TPSA152.42 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.16
LogP ≤ 50.91
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of pyrimidine-2,4-diamine;bis(2,2,2-trifluoroacetic acid)?
The IUPAC name of pyrimidine-2,4-diamine;bis(2,2,2-trifluoroacetic acid) (CID 87223598) is pyrimidine-2,4-diamine;bis(2,2,2-trifluoroacetic acid).
What is the SMILES notation for pyrimidine-2,4-diamine;bis(2,2,2-trifluoroacetic acid)?
The canonical SMILES for pyrimidine-2,4-diamine;bis(2,2,2-trifluoroacetic acid) is Nc1ccnc(N)n1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.
What is the InChIKey of pyrimidine-2,4-diamine;bis(2,2,2-trifluoroacetic acid)?
The InChIKey is SHDQYNPAUMIABZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C4H6N4.2C2HF3O2/c5-3-1-2-7-4(6)8-3;2*3-2(4,5)1(6)7/h1-2H,(H4,5,6,7,8);2*(H,6,7).
What are the key properties of pyrimidine-2,4-diamine;bis(2,2,2-trifluoroacetic acid)?
pyrimidine-2,4-diamine;bis(2,2,2-trifluoroacetic acid) has a molecular weight of 338.16 g/mol, XLogP of 0.91, 0 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for pyrimidine-2,4-diamine;bis(2,2,2-trifluoroacetic acid) is sourced from PubChem (CID 87223598), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).