6-N-ethyl-4-N-[2-(1,2,4-oxadiazol-5-yl)ethyl]-2-(trifluoromethyl)pyrimidine-4,6-diamine

C11H13F3N6O — CID 106412037

IUPAC6-N-ethyl-4-N-[2-(1,2,4-oxadiazol-5-yl)ethyl]-2-(trifluoromethyl)pyrimidine-4,6-diamine
SMILESCCNc1cc(NCCc2ncno2)nc(C(F)(F)F)n1
InChIInChI=1S/C11H13F3N6O/c1-2-15-7-5-8(20-10(19-7)11(12,13)14)16-4-3-9-17-6-18-21-9/h5-6H,2-4H2,1H3,(H2,15,16,19,20)
InChIKeyGLHGIAOZTOGBPK-UHFFFAOYSA-N
MW302.26 g/mol
LogP1.96
Rot. Bonds6

About 6-N-ethyl-4-N-[2-(1,2,4-oxadiazol-5-yl)ethyl]-2-(trifluoromethyl)pyrimidine-4,6-diamine

6-N-ethyl-4-N-[2-(1,2,4-oxadiazol-5-yl)ethyl]-2-(trifluoromethyl)pyrimidine-4,6-diamine (PubChem CID 106412037) has the molecular formula C11H13F3N6O and a molecular weight of 302.26 g/mol. Its IUPAC name is 6-N-ethyl-4-N-[2-(1,2,4-oxadiazol-5-yl)ethyl]-2-(trifluoromethyl)pyrimidine-4,6-diamine.

Molecular Properties

Compound Name6-N-ethyl-4-N-[2-(1,2,4-oxadiazol-5-yl)ethyl]-2-(trifluoromethyl)pyrimidine-4,6-diamine
PubChem CID106412037
Molecular FormulaC11H13F3N6O
Molecular Weight302.26 g/mol
Exact Mass302.11
IUPAC Name6-N-ethyl-4-N-[2-(1,2,4-oxadiazol-5-yl)ethyl]-2-(trifluoromethyl)pyrimidine-4,6-diamine
SMILESCCNc1cc(NCCc2ncno2)nc(C(F)(F)F)n1
InChIInChI=1S/C11H13F3N6O/c1-2-15-7-5-8(20-10(19-7)11(12,13)14)16-4-3-9-17-6-18-21-9/h5-6H,2-4H2,1H3,(H2,15,16,19,20)
InChIKeyGLHGIAOZTOGBPK-UHFFFAOYSA-N
XLogP1.96
TPSA88.76 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.26
LogP ≤ 51.96
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 6-N-ethyl-4-N-[2-(1,2,4-oxadiazol-5-yl)ethyl]-2-(trifluoromethyl)pyrimidine-4,6-diamine?
The IUPAC name of 6-N-ethyl-4-N-[2-(1,2,4-oxadiazol-5-yl)ethyl]-2-(trifluoromethyl)pyrimidine-4,6-diamine (CID 106412037) is 6-N-ethyl-4-N-[2-(1,2,4-oxadiazol-5-yl)ethyl]-2-(trifluoromethyl)pyrimidine-4,6-diamine.
What is the SMILES notation for 6-N-ethyl-4-N-[2-(1,2,4-oxadiazol-5-yl)ethyl]-2-(trifluoromethyl)pyrimidine-4,6-diamine?
The canonical SMILES for 6-N-ethyl-4-N-[2-(1,2,4-oxadiazol-5-yl)ethyl]-2-(trifluoromethyl)pyrimidine-4,6-diamine is CCNc1cc(NCCc2ncno2)nc(C(F)(F)F)n1.
What is the InChIKey of 6-N-ethyl-4-N-[2-(1,2,4-oxadiazol-5-yl)ethyl]-2-(trifluoromethyl)pyrimidine-4,6-diamine?
The InChIKey is GLHGIAOZTOGBPK-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13F3N6O/c1-2-15-7-5-8(20-10(19-7)11(12,13)14)16-4-3-9-17-6-18-21-9/h5-6H,2-4H2,1H3,(H2,15,16,19,20).
What are the key properties of 6-N-ethyl-4-N-[2-(1,2,4-oxadiazol-5-yl)ethyl]-2-(trifluoromethyl)pyrimidine-4,6-diamine?
6-N-ethyl-4-N-[2-(1,2,4-oxadiazol-5-yl)ethyl]-2-(trifluoromethyl)pyrimidine-4,6-diamine has a molecular weight of 302.26 g/mol, XLogP of 1.96, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-N-ethyl-4-N-[2-(1,2,4-oxadiazol-5-yl)ethyl]-2-(trifluoromethyl)pyrimidine-4,6-diamine is sourced from PubChem (CID 106412037), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).