4-N-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]-6-(trifluoromethyl)pyrimidine-2,4-diamine

C9H9F3N6O — CID 114564736

IUPAC4-N-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]-6-(trifluoromethyl)pyrimidine-2,4-diamine
SMILESCc1noc(CNc2cc(C(F)(F)F)nc(N)n2)n1
InChIInChI=1S/C9H9F3N6O/c1-4-15-7(19-18-4)3-14-6-2-5(9(10,11)12)16-8(13)17-6/h2H,3H2,1H3,(H3,13,14,16,17)
InChIKeyATVVOXHRWMIOGF-UHFFFAOYSA-N
MW274.21 g/mol
LogP1.38
Rot. Bonds3

About 4-N-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]-6-(trifluoromethyl)pyrimidine-2,4-diamine

4-N-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]-6-(trifluoromethyl)pyrimidine-2,4-diamine (PubChem CID 114564736) has the molecular formula C9H9F3N6O and a molecular weight of 274.21 g/mol. Its IUPAC name is 4-N-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]-6-(trifluoromethyl)pyrimidine-2,4-diamine.

Molecular Properties

Compound Name4-N-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]-6-(trifluoromethyl)pyrimidine-2,4-diamine
PubChem CID114564736
Molecular FormulaC9H9F3N6O
Molecular Weight274.21 g/mol
Exact Mass274.08
IUPAC Name4-N-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]-6-(trifluoromethyl)pyrimidine-2,4-diamine
SMILESCc1noc(CNc2cc(C(F)(F)F)nc(N)n2)n1
InChIInChI=1S/C9H9F3N6O/c1-4-15-7(19-18-4)3-14-6-2-5(9(10,11)12)16-8(13)17-6/h2H,3H2,1H3,(H3,13,14,16,17)
InChIKeyATVVOXHRWMIOGF-UHFFFAOYSA-N
XLogP1.38
TPSA102.75 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.21
LogP ≤ 51.38
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 4-N-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]-6-(trifluoromethyl)pyrimidine-2,4-diamine?
The IUPAC name of 4-N-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]-6-(trifluoromethyl)pyrimidine-2,4-diamine (CID 114564736) is 4-N-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]-6-(trifluoromethyl)pyrimidine-2,4-diamine.
What is the SMILES notation for 4-N-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]-6-(trifluoromethyl)pyrimidine-2,4-diamine?
The canonical SMILES for 4-N-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]-6-(trifluoromethyl)pyrimidine-2,4-diamine is Cc1noc(CNc2cc(C(F)(F)F)nc(N)n2)n1.
What is the InChIKey of 4-N-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]-6-(trifluoromethyl)pyrimidine-2,4-diamine?
The InChIKey is ATVVOXHRWMIOGF-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H9F3N6O/c1-4-15-7(19-18-4)3-14-6-2-5(9(10,11)12)16-8(13)17-6/h2H,3H2,1H3,(H3,13,14,16,17).
What are the key properties of 4-N-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]-6-(trifluoromethyl)pyrimidine-2,4-diamine?
4-N-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]-6-(trifluoromethyl)pyrimidine-2,4-diamine has a molecular weight of 274.21 g/mol, XLogP of 1.38, 3 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-N-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]-6-(trifluoromethyl)pyrimidine-2,4-diamine is sourced from PubChem (CID 114564736), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).