5-(1-amino-2-methylpropan-2-yl)pyrimidine-2,4-diamine;bis(2,2,2-trifluoroacetic acid)

C12H17F6N5O4 — CID 87573606

IUPAC5-(1-amino-2-methylpropan-2-yl)pyrimidine-2,4-diamine;bis(2,2,2-trifluoroacetic acid)
SMILESCC(C)(CN)c1cnc(N)nc1N.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIInChI=1S/C8H15N5.2C2HF3O2/c1-8(2,4-9)5-3-12-7(11)13-6(5)10;2*3-2(4,5)1(6)7/h3H,4,9H2,1-2H3,(H4,10,11,12,13);2*(H,6,7)
InChIKeyOKJPDMXVSMWYAK-UHFFFAOYSA-N
MW409.29 g/mol
LogP1.14
Rot. Bonds2

About 5-(1-amino-2-methylpropan-2-yl)pyrimidine-2,4-diamine;bis(2,2,2-trifluoroacetic acid)

5-(1-amino-2-methylpropan-2-yl)pyrimidine-2,4-diamine;bis(2,2,2-trifluoroacetic acid) (PubChem CID 87573606) has the molecular formula C12H17F6N5O4 and a molecular weight of 409.29 g/mol. Its IUPAC name is 5-(1-amino-2-methylpropan-2-yl)pyrimidine-2,4-diamine;bis(2,2,2-trifluoroacetic acid).

Molecular Properties

Compound Name5-(1-amino-2-methylpropan-2-yl)pyrimidine-2,4-diamine;bis(2,2,2-trifluoroacetic acid)
PubChem CID87573606
Molecular FormulaC12H17F6N5O4
Molecular Weight409.29 g/mol
Exact Mass409.12
IUPAC Name5-(1-amino-2-methylpropan-2-yl)pyrimidine-2,4-diamine;bis(2,2,2-trifluoroacetic acid)
SMILESCC(C)(CN)c1cnc(N)nc1N.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIInChI=1S/C8H15N5.2C2HF3O2/c1-8(2,4-9)5-3-12-7(11)13-6(5)10;2*3-2(4,5)1(6)7/h3H,4,9H2,1-2H3,(H4,10,11,12,13);2*(H,6,7)
InChIKeyOKJPDMXVSMWYAK-UHFFFAOYSA-N
XLogP1.14
TPSA178.44 Ų
H-Bond Donors5
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.29
LogP ≤ 51.14
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 5-(1-amino-2-methylpropan-2-yl)pyrimidine-2,4-diamine;bis(2,2,2-trifluoroacetic acid)?
The IUPAC name of 5-(1-amino-2-methylpropan-2-yl)pyrimidine-2,4-diamine;bis(2,2,2-trifluoroacetic acid) (CID 87573606) is 5-(1-amino-2-methylpropan-2-yl)pyrimidine-2,4-diamine;bis(2,2,2-trifluoroacetic acid).
What is the SMILES notation for 5-(1-amino-2-methylpropan-2-yl)pyrimidine-2,4-diamine;bis(2,2,2-trifluoroacetic acid)?
The canonical SMILES for 5-(1-amino-2-methylpropan-2-yl)pyrimidine-2,4-diamine;bis(2,2,2-trifluoroacetic acid) is CC(C)(CN)c1cnc(N)nc1N.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.
What is the InChIKey of 5-(1-amino-2-methylpropan-2-yl)pyrimidine-2,4-diamine;bis(2,2,2-trifluoroacetic acid)?
The InChIKey is OKJPDMXVSMWYAK-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H15N5.2C2HF3O2/c1-8(2,4-9)5-3-12-7(11)13-6(5)10;2*3-2(4,5)1(6)7/h3H,4,9H2,1-2H3,(H4,10,11,12,13);2*(H,6,7).
What are the key properties of 5-(1-amino-2-methylpropan-2-yl)pyrimidine-2,4-diamine;bis(2,2,2-trifluoroacetic acid)?
5-(1-amino-2-methylpropan-2-yl)pyrimidine-2,4-diamine;bis(2,2,2-trifluoroacetic acid) has a molecular weight of 409.29 g/mol, XLogP of 1.14, 2 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(1-amino-2-methylpropan-2-yl)pyrimidine-2,4-diamine;bis(2,2,2-trifluoroacetic acid) is sourced from PubChem (CID 87573606), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).