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

C12H17N5OS — CID 115279894

IUPAC6-methyl-2-[[3-(2-methylpropyl)-1,2,4-oxadiazol-5-yl]methylsulfanyl]pyrimidin-4-amine
SMILESCc1cc(N)nc(SCc2nc(CC(C)C)no2)n1
InChIInChI=1S/C12H17N5OS/c1-7(2)4-10-16-11(18-17-10)6-19-12-14-8(3)5-9(13)15-12/h5,7H,4,6H2,1-3H3,(H2,13,14,15)
InChIKeyPIHYXKLSUIEDQV-UHFFFAOYSA-N
MW279.37 g/mol
LogP2.24
Rot. Bonds5

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

6-methyl-2-[[3-(2-methylpropyl)-1,2,4-oxadiazol-5-yl]methylsulfanyl]pyrimidin-4-amine (PubChem CID 115279894) has the molecular formula C12H17N5OS and a molecular weight of 279.37 g/mol. Its IUPAC name is 6-methyl-2-[[3-(2-methylpropyl)-1,2,4-oxadiazol-5-yl]methylsulfanyl]pyrimidin-4-amine.

Molecular Properties

Compound Name6-methyl-2-[[3-(2-methylpropyl)-1,2,4-oxadiazol-5-yl]methylsulfanyl]pyrimidin-4-amine
PubChem CID115279894
Molecular FormulaC12H17N5OS
Molecular Weight279.37 g/mol
Exact Mass279.12
IUPAC Name6-methyl-2-[[3-(2-methylpropyl)-1,2,4-oxadiazol-5-yl]methylsulfanyl]pyrimidin-4-amine
SMILESCc1cc(N)nc(SCc2nc(CC(C)C)no2)n1
InChIInChI=1S/C12H17N5OS/c1-7(2)4-10-16-11(18-17-10)6-19-12-14-8(3)5-9(13)15-12/h5,7H,4,6H2,1-3H3,(H2,13,14,15)
InChIKeyPIHYXKLSUIEDQV-UHFFFAOYSA-N
XLogP2.24
TPSA90.72 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.37
LogP ≤ 52.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 6-methyl-2-[[3-(2-methylpropyl)-1,2,4-oxadiazol-5-yl]methylsulfanyl]pyrimidin-4-amine?
The IUPAC name of 6-methyl-2-[[3-(2-methylpropyl)-1,2,4-oxadiazol-5-yl]methylsulfanyl]pyrimidin-4-amine (CID 115279894) is 6-methyl-2-[[3-(2-methylpropyl)-1,2,4-oxadiazol-5-yl]methylsulfanyl]pyrimidin-4-amine.
What is the SMILES notation for 6-methyl-2-[[3-(2-methylpropyl)-1,2,4-oxadiazol-5-yl]methylsulfanyl]pyrimidin-4-amine?
The canonical SMILES for 6-methyl-2-[[3-(2-methylpropyl)-1,2,4-oxadiazol-5-yl]methylsulfanyl]pyrimidin-4-amine is Cc1cc(N)nc(SCc2nc(CC(C)C)no2)n1.
What is the InChIKey of 6-methyl-2-[[3-(2-methylpropyl)-1,2,4-oxadiazol-5-yl]methylsulfanyl]pyrimidin-4-amine?
The InChIKey is PIHYXKLSUIEDQV-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17N5OS/c1-7(2)4-10-16-11(18-17-10)6-19-12-14-8(3)5-9(13)15-12/h5,7H,4,6H2,1-3H3,(H2,13,14,15).
What are the key properties of 6-methyl-2-[[3-(2-methylpropyl)-1,2,4-oxadiazol-5-yl]methylsulfanyl]pyrimidin-4-amine?
6-methyl-2-[[3-(2-methylpropyl)-1,2,4-oxadiazol-5-yl]methylsulfanyl]pyrimidin-4-amine has a molecular weight of 279.37 g/mol, XLogP of 2.24, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-methyl-2-[[3-(2-methylpropyl)-1,2,4-oxadiazol-5-yl]methylsulfanyl]pyrimidin-4-amine is sourced from PubChem (CID 115279894), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).