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

C12H15Cl2F3N6O — CID 154902808

IUPAC6-(3-aminocyclobutyl)-N-[[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]methyl]pyrimidin-4-amine;dihydrochloride
SMILESCl.Cl.NC1CC(c2cc(NCc3noc(C(F)(F)F)n3)ncn2)C1
InChIInChI=1S/C12H13F3N6O.2ClH/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);2*1H
InChIKeyPASCPILAEMWFCN-UHFFFAOYSA-N
MW387.19 g/mol
LogP2.54
Rot. Bonds4

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

6-(3-aminocyclobutyl)-N-[[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]methyl]pyrimidin-4-amine;dihydrochloride (PubChem CID 154902808) has the molecular formula C12H15Cl2F3N6O and a molecular weight of 387.19 g/mol. Its IUPAC name is 6-(3-aminocyclobutyl)-N-[[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]methyl]pyrimidin-4-amine;dihydrochloride.

Molecular Properties

Compound Name6-(3-aminocyclobutyl)-N-[[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]methyl]pyrimidin-4-amine;dihydrochloride
PubChem CID154902808
Molecular FormulaC12H15Cl2F3N6O
Molecular Weight387.19 g/mol
Exact Mass386.06
IUPAC Name6-(3-aminocyclobutyl)-N-[[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]methyl]pyrimidin-4-amine;dihydrochloride
SMILESCl.Cl.NC1CC(c2cc(NCc3noc(C(F)(F)F)n3)ncn2)C1
InChIInChI=1S/C12H13F3N6O.2ClH/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);2*1H
InChIKeyPASCPILAEMWFCN-UHFFFAOYSA-N
XLogP2.54
TPSA102.75 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.19
LogP ≤ 52.54
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;dihydrochloride?
The IUPAC name of 6-(3-aminocyclobutyl)-N-[[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]methyl]pyrimidin-4-amine;dihydrochloride (CID 154902808) is 6-(3-aminocyclobutyl)-N-[[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]methyl]pyrimidin-4-amine;dihydrochloride.
What is the SMILES notation for 6-(3-aminocyclobutyl)-N-[[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]methyl]pyrimidin-4-amine;dihydrochloride?
The canonical SMILES for 6-(3-aminocyclobutyl)-N-[[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]methyl]pyrimidin-4-amine;dihydrochloride is Cl.Cl.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;dihydrochloride?
The InChIKey is PASCPILAEMWFCN-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13F3N6O.2ClH/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);2*1H.
What are the key properties of 6-(3-aminocyclobutyl)-N-[[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]methyl]pyrimidin-4-amine;dihydrochloride?
6-(3-aminocyclobutyl)-N-[[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]methyl]pyrimidin-4-amine;dihydrochloride has a molecular weight of 387.19 g/mol, XLogP of 2.54, 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;dihydrochloride is sourced from PubChem (CID 154902808), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).