2-[(3-butyl-1,2,4-oxadiazol-5-yl)methylsulfanyl]pyrimidine-4,6-diamine

C11H16N6OS — CID 30469745

IUPAC2-[(3-butyl-1,2,4-oxadiazol-5-yl)methylsulfanyl]pyrimidine-4,6-diamine
SMILESCCCCc1noc(CSc2nc(N)cc(N)n2)n1
InChIInChI=1S/C11H16N6OS/c1-2-3-4-9-16-10(18-17-9)6-19-11-14-7(12)5-8(13)15-11/h5H,2-4,6H2,1H3,(H4,12,13,14,15)
InChIKeyJPCSTFBOYBSPAC-UHFFFAOYSA-N
MW280.36 g/mol
LogP1.66
Rot. Bonds6

About 2-[(3-butyl-1,2,4-oxadiazol-5-yl)methylsulfanyl]pyrimidine-4,6-diamine

2-[(3-butyl-1,2,4-oxadiazol-5-yl)methylsulfanyl]pyrimidine-4,6-diamine (PubChem CID 30469745) has the molecular formula C11H16N6OS and a molecular weight of 280.36 g/mol. Its IUPAC name is 2-[(3-butyl-1,2,4-oxadiazol-5-yl)methylsulfanyl]pyrimidine-4,6-diamine.

Molecular Properties

Compound Name2-[(3-butyl-1,2,4-oxadiazol-5-yl)methylsulfanyl]pyrimidine-4,6-diamine
PubChem CID30469745
Molecular FormulaC11H16N6OS
Molecular Weight280.36 g/mol
Exact Mass280.11
IUPAC Name2-[(3-butyl-1,2,4-oxadiazol-5-yl)methylsulfanyl]pyrimidine-4,6-diamine
SMILESCCCCc1noc(CSc2nc(N)cc(N)n2)n1
InChIInChI=1S/C11H16N6OS/c1-2-3-4-9-16-10(18-17-9)6-19-11-14-7(12)5-8(13)15-11/h5H,2-4,6H2,1H3,(H4,12,13,14,15)
InChIKeyJPCSTFBOYBSPAC-UHFFFAOYSA-N
XLogP1.66
TPSA116.74 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.36
LogP ≤ 51.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 2-[(3-butyl-1,2,4-oxadiazol-5-yl)methylsulfanyl]pyrimidine-4,6-diamine?
The IUPAC name of 2-[(3-butyl-1,2,4-oxadiazol-5-yl)methylsulfanyl]pyrimidine-4,6-diamine (CID 30469745) is 2-[(3-butyl-1,2,4-oxadiazol-5-yl)methylsulfanyl]pyrimidine-4,6-diamine.
What is the SMILES notation for 2-[(3-butyl-1,2,4-oxadiazol-5-yl)methylsulfanyl]pyrimidine-4,6-diamine?
The canonical SMILES for 2-[(3-butyl-1,2,4-oxadiazol-5-yl)methylsulfanyl]pyrimidine-4,6-diamine is CCCCc1noc(CSc2nc(N)cc(N)n2)n1.
What is the InChIKey of 2-[(3-butyl-1,2,4-oxadiazol-5-yl)methylsulfanyl]pyrimidine-4,6-diamine?
The InChIKey is JPCSTFBOYBSPAC-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16N6OS/c1-2-3-4-9-16-10(18-17-9)6-19-11-14-7(12)5-8(13)15-11/h5H,2-4,6H2,1H3,(H4,12,13,14,15).
What are the key properties of 2-[(3-butyl-1,2,4-oxadiazol-5-yl)methylsulfanyl]pyrimidine-4,6-diamine?
2-[(3-butyl-1,2,4-oxadiazol-5-yl)methylsulfanyl]pyrimidine-4,6-diamine has a molecular weight of 280.36 g/mol, XLogP of 1.66, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3-butyl-1,2,4-oxadiazol-5-yl)methylsulfanyl]pyrimidine-4,6-diamine is sourced from PubChem (CID 30469745), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).