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

C9H9F3N6O — CID 106411993

IUPAC4-N-[2-(1,2,4-oxadiazol-5-yl)ethyl]-2-(trifluoromethyl)pyrimidine-4,6-diamine
SMILESNc1cc(NCCc2ncno2)nc(C(F)(F)F)n1
InChIInChI=1S/C9H9F3N6O/c10-9(11,12)8-17-5(13)3-6(18-8)14-2-1-7-15-4-16-19-7/h3-4H,1-2H2,(H3,13,14,17,18)
InChIKeyRZSJNNNXVNEHNR-UHFFFAOYSA-N
MW274.21 g/mol
LogP1.12
Rot. Bonds4

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

4-N-[2-(1,2,4-oxadiazol-5-yl)ethyl]-2-(trifluoromethyl)pyrimidine-4,6-diamine (PubChem CID 106411993) has the molecular formula C9H9F3N6O and a molecular weight of 274.21 g/mol. Its IUPAC name is 4-N-[2-(1,2,4-oxadiazol-5-yl)ethyl]-2-(trifluoromethyl)pyrimidine-4,6-diamine.

Molecular Properties

Compound Name4-N-[2-(1,2,4-oxadiazol-5-yl)ethyl]-2-(trifluoromethyl)pyrimidine-4,6-diamine
PubChem CID106411993
Molecular FormulaC9H9F3N6O
Molecular Weight274.21 g/mol
Exact Mass274.08
IUPAC Name4-N-[2-(1,2,4-oxadiazol-5-yl)ethyl]-2-(trifluoromethyl)pyrimidine-4,6-diamine
SMILESNc1cc(NCCc2ncno2)nc(C(F)(F)F)n1
InChIInChI=1S/C9H9F3N6O/c10-9(11,12)8-17-5(13)3-6(18-8)14-2-1-7-15-4-16-19-7/h3-4H,1-2H2,(H3,13,14,17,18)
InChIKeyRZSJNNNXVNEHNR-UHFFFAOYSA-N
XLogP1.12
TPSA102.75 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.21
LogP ≤ 51.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 4-N-[2-(1,2,4-oxadiazol-5-yl)ethyl]-2-(trifluoromethyl)pyrimidine-4,6-diamine?
The IUPAC name of 4-N-[2-(1,2,4-oxadiazol-5-yl)ethyl]-2-(trifluoromethyl)pyrimidine-4,6-diamine (CID 106411993) is 4-N-[2-(1,2,4-oxadiazol-5-yl)ethyl]-2-(trifluoromethyl)pyrimidine-4,6-diamine.
What is the SMILES notation for 4-N-[2-(1,2,4-oxadiazol-5-yl)ethyl]-2-(trifluoromethyl)pyrimidine-4,6-diamine?
The canonical SMILES for 4-N-[2-(1,2,4-oxadiazol-5-yl)ethyl]-2-(trifluoromethyl)pyrimidine-4,6-diamine is Nc1cc(NCCc2ncno2)nc(C(F)(F)F)n1.
What is the InChIKey of 4-N-[2-(1,2,4-oxadiazol-5-yl)ethyl]-2-(trifluoromethyl)pyrimidine-4,6-diamine?
The InChIKey is RZSJNNNXVNEHNR-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H9F3N6O/c10-9(11,12)8-17-5(13)3-6(18-8)14-2-1-7-15-4-16-19-7/h3-4H,1-2H2,(H3,13,14,17,18).
What are the key properties of 4-N-[2-(1,2,4-oxadiazol-5-yl)ethyl]-2-(trifluoromethyl)pyrimidine-4,6-diamine?
4-N-[2-(1,2,4-oxadiazol-5-yl)ethyl]-2-(trifluoromethyl)pyrimidine-4,6-diamine has a molecular weight of 274.21 g/mol, XLogP of 1.12, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-N-[2-(1,2,4-oxadiazol-5-yl)ethyl]-2-(trifluoromethyl)pyrimidine-4,6-diamine is sourced from PubChem (CID 106411993), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).