2-[[5-(4-chlorophenyl)-1,3,4-oxadiazol-2-yl]methylsulfanyl]-6-(trifluoromethyl)pyrimidin-4-amine

C14H9ClF3N5OS — CID 172798324

IUPAC2-[[5-(4-chlorophenyl)-1,3,4-oxadiazol-2-yl]methylsulfanyl]-6-(trifluoromethyl)pyrimidin-4-amine
SMILESNc1cc(C(F)(F)F)nc(SCc2nnc(-c3ccc(Cl)cc3)o2)n1
InChIInChI=1S/C14H9ClF3N5OS/c15-8-3-1-7(2-4-8)12-23-22-11(24-12)6-25-13-20-9(14(16,17)18)5-10(19)21-13/h1-5H,6H2,(H2,19,20,21)
InChIKeyQMXCHXBCWVFDGL-UHFFFAOYSA-N
MW387.77 g/mol
LogP4.07
Rot. Bonds4

About 2-[[5-(4-chlorophenyl)-1,3,4-oxadiazol-2-yl]methylsulfanyl]-6-(trifluoromethyl)pyrimidin-4-amine

2-[[5-(4-chlorophenyl)-1,3,4-oxadiazol-2-yl]methylsulfanyl]-6-(trifluoromethyl)pyrimidin-4-amine (PubChem CID 172798324) has the molecular formula C14H9ClF3N5OS and a molecular weight of 387.77 g/mol. Its IUPAC name is 2-[[5-(4-chlorophenyl)-1,3,4-oxadiazol-2-yl]methylsulfanyl]-6-(trifluoromethyl)pyrimidin-4-amine.

Molecular Properties

Compound Name2-[[5-(4-chlorophenyl)-1,3,4-oxadiazol-2-yl]methylsulfanyl]-6-(trifluoromethyl)pyrimidin-4-amine
PubChem CID172798324
Molecular FormulaC14H9ClF3N5OS
Molecular Weight387.77 g/mol
Exact Mass387.02
IUPAC Name2-[[5-(4-chlorophenyl)-1,3,4-oxadiazol-2-yl]methylsulfanyl]-6-(trifluoromethyl)pyrimidin-4-amine
SMILESNc1cc(C(F)(F)F)nc(SCc2nnc(-c3ccc(Cl)cc3)o2)n1
InChIInChI=1S/C14H9ClF3N5OS/c15-8-3-1-7(2-4-8)12-23-22-11(24-12)6-25-13-20-9(14(16,17)18)5-10(19)21-13/h1-5H,6H2,(H2,19,20,21)
InChIKeyQMXCHXBCWVFDGL-UHFFFAOYSA-N
XLogP4.07
TPSA90.72 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.77
LogP ≤ 54.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 2-[[5-(4-chlorophenyl)-1,3,4-oxadiazol-2-yl]methylsulfanyl]-6-(trifluoromethyl)pyrimidin-4-amine with MolForge

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Related Compounds

2-(4-chlorophenyl)-5-[(4-chlorophenyl)sulfanylmethyl]-1,3,4-oxadiazole
CID 2080446
2-(4-chlorophenyl)-5-[[5-(4-chlorophenyl)-1,3,4-oxadiazol-2-yl]methylsulfanyl]-1,3,4-oxadiazole
CID 7940489
6-methyl-2-[(5-phenyl-1,3,4-oxadiazol-2-yl)methylsulfanyl]pyrimidin-4-amine
CID 17470671
2-[[5-(4-methylphenyl)-1,3,4-oxadiazol-2-yl]methylsulfanyl]-4-(trifluoromethyl)-1H-pyrimidin-6-one
CID 174233589
2-(4-chlorophenyl)-5-[[5-(4-methoxyphenyl)-1,3,4-oxadiazol-2-yl]methylsulfanyl]-1,3,4-oxadiazole
CID 27920170
2-[(4-chlorophenyl)sulfanylmethyl]-5-phenyl-1,3,4-oxadiazole
CID 78762124
3-[[5-(4-chlorophenyl)-1,3,4-oxadiazol-2-yl]methylsulfanyl]-1,2,4-triazol-4-amine
CID 110656482
5-chloro-2-[(5-phenyl-1,3,4-oxadiazol-2-yl)methylsulfanyl]aniline
CID 43251053
2-tert-butyl-5-[[5-(4-chlorophenyl)-1,3,4-oxadiazol-2-yl]methylsulfanyl]-1,3,4-oxadiazole
CID 47058440
2-[(5-phenyl-1,3,4-oxadiazol-2-yl)methylsulfanyl]-4-(trifluoromethyl)-1H-pyrimidin-6-one
CID 136797619
2-(4-chlorophenyl)-5-[[4-(4-fluorophenyl)-1,3-thiazol-2-yl]sulfanylmethyl]-1,3,4-oxadiazole
CID 112778299
2-[(4-chlorophenyl)methylsulfanyl]-4-(4-methoxyphenyl)-6-(trifluoromethyl)pyrimidine
CID 126391565

Frequently Asked Questions

What is the IUPAC name of 2-[[5-(4-chlorophenyl)-1,3,4-oxadiazol-2-yl]methylsulfanyl]-6-(trifluoromethyl)pyrimidin-4-amine?
The IUPAC name of 2-[[5-(4-chlorophenyl)-1,3,4-oxadiazol-2-yl]methylsulfanyl]-6-(trifluoromethyl)pyrimidin-4-amine (CID 172798324) is 2-[[5-(4-chlorophenyl)-1,3,4-oxadiazol-2-yl]methylsulfanyl]-6-(trifluoromethyl)pyrimidin-4-amine.
What is the SMILES notation for 2-[[5-(4-chlorophenyl)-1,3,4-oxadiazol-2-yl]methylsulfanyl]-6-(trifluoromethyl)pyrimidin-4-amine?
The canonical SMILES for 2-[[5-(4-chlorophenyl)-1,3,4-oxadiazol-2-yl]methylsulfanyl]-6-(trifluoromethyl)pyrimidin-4-amine is Nc1cc(C(F)(F)F)nc(SCc2nnc(-c3ccc(Cl)cc3)o2)n1.
What is the InChIKey of 2-[[5-(4-chlorophenyl)-1,3,4-oxadiazol-2-yl]methylsulfanyl]-6-(trifluoromethyl)pyrimidin-4-amine?
The InChIKey is QMXCHXBCWVFDGL-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H9ClF3N5OS/c15-8-3-1-7(2-4-8)12-23-22-11(24-12)6-25-13-20-9(14(16,17)18)5-10(19)21-13/h1-5H,6H2,(H2,19,20,21).
What are the key properties of 2-[[5-(4-chlorophenyl)-1,3,4-oxadiazol-2-yl]methylsulfanyl]-6-(trifluoromethyl)pyrimidin-4-amine?
2-[[5-(4-chlorophenyl)-1,3,4-oxadiazol-2-yl]methylsulfanyl]-6-(trifluoromethyl)pyrimidin-4-amine has a molecular weight of 387.77 g/mol, XLogP of 4.07, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[5-(4-chlorophenyl)-1,3,4-oxadiazol-2-yl]methylsulfanyl]-6-(trifluoromethyl)pyrimidin-4-amine is sourced from PubChem (CID 172798324), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).