6-(3-aminocyclobutyl)-N-[[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]methyl]pyrimidin-4-amine

C12H13F3N6O — CID 91788150

IUPAC6-(3-aminocyclobutyl)-N-[[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]methyl]pyrimidin-4-amine
SMILESNC1CC(c2cc(NCc3noc(C(F)(F)F)n3)ncn2)C1
InChIInChI=1S/C12H13F3N6O/c13-12(14,15)11-20-10(21-22-11)4-17-9-3-8(18-5-19-9)6-1-7(16)2-6/h3,5-7H,1-2,4,16H2,(H,17,18,19)
InChIKeyFBNIIBITWRTXSZ-UHFFFAOYSA-N
MW314.27 g/mol
LogP1.70
Rot. Bonds4

About 6-(3-aminocyclobutyl)-N-[[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]methyl]pyrimidin-4-amine

6-(3-aminocyclobutyl)-N-[[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]methyl]pyrimidin-4-amine (PubChem CID 91788150) has the molecular formula C12H13F3N6O and a molecular weight of 314.27 g/mol. Its IUPAC name is 6-(3-aminocyclobutyl)-N-[[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]methyl]pyrimidin-4-amine.

Molecular Properties

Compound Name6-(3-aminocyclobutyl)-N-[[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]methyl]pyrimidin-4-amine
PubChem CID91788150
Molecular FormulaC12H13F3N6O
Molecular Weight314.27 g/mol
Exact Mass314.11
IUPAC Name6-(3-aminocyclobutyl)-N-[[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]methyl]pyrimidin-4-amine
SMILESNC1CC(c2cc(NCc3noc(C(F)(F)F)n3)ncn2)C1
InChIInChI=1S/C12H13F3N6O/c13-12(14,15)11-20-10(21-22-11)4-17-9-3-8(18-5-19-9)6-1-7(16)2-6/h3,5-7H,1-2,4,16H2,(H,17,18,19)
InChIKeyFBNIIBITWRTXSZ-UHFFFAOYSA-N
XLogP1.70
TPSA102.75 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.27
LogP ≤ 51.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 6-(3-aminocyclobutyl)-N-[[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]methyl]pyrimidin-4-amine?
The IUPAC name of 6-(3-aminocyclobutyl)-N-[[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]methyl]pyrimidin-4-amine (CID 91788150) is 6-(3-aminocyclobutyl)-N-[[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]methyl]pyrimidin-4-amine.
What is the SMILES notation for 6-(3-aminocyclobutyl)-N-[[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]methyl]pyrimidin-4-amine?
The canonical SMILES for 6-(3-aminocyclobutyl)-N-[[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]methyl]pyrimidin-4-amine is NC1CC(c2cc(NCc3noc(C(F)(F)F)n3)ncn2)C1.
What is the InChIKey of 6-(3-aminocyclobutyl)-N-[[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]methyl]pyrimidin-4-amine?
The InChIKey is FBNIIBITWRTXSZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13F3N6O/c13-12(14,15)11-20-10(21-22-11)4-17-9-3-8(18-5-19-9)6-1-7(16)2-6/h3,5-7H,1-2,4,16H2,(H,17,18,19).
What are the key properties of 6-(3-aminocyclobutyl)-N-[[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]methyl]pyrimidin-4-amine?
6-(3-aminocyclobutyl)-N-[[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]methyl]pyrimidin-4-amine has a molecular weight of 314.27 g/mol, XLogP of 1.70, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(3-aminocyclobutyl)-N-[[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]methyl]pyrimidin-4-amine is sourced from PubChem (CID 91788150), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).