2-[(1R)-1-(3-tert-butyl-1,2,4-oxadiazol-5-yl)ethyl]sulfanylpyrimidine-4,6-diamine

C12H18N6OS — CID 25345068

IUPAC2-[(1R)-1-(3-tert-butyl-1,2,4-oxadiazol-5-yl)ethyl]sulfanylpyrimidine-4,6-diamine
SMILESC[C@@H](Sc1nc(N)cc(N)n1)c1nc(C(C)(C)C)no1
InChIInChI=1S/C12H18N6OS/c1-6(9-17-10(18-19-9)12(2,3)4)20-11-15-7(13)5-8(14)16-11/h5-6H,1-4H3,(H4,13,14,15,16)/t6-/m1/s1
InChIKeyFSLMCKHONYYXNR-ZCFIWIBFSA-N
MW294.38 g/mol
LogP2.17
Rot. Bonds3

About 2-[(1R)-1-(3-tert-butyl-1,2,4-oxadiazol-5-yl)ethyl]sulfanylpyrimidine-4,6-diamine

2-[(1R)-1-(3-tert-butyl-1,2,4-oxadiazol-5-yl)ethyl]sulfanylpyrimidine-4,6-diamine (PubChem CID 25345068) has the molecular formula C12H18N6OS and a molecular weight of 294.38 g/mol. Its IUPAC name is 2-[(1R)-1-(3-tert-butyl-1,2,4-oxadiazol-5-yl)ethyl]sulfanylpyrimidine-4,6-diamine.

Molecular Properties

Compound Name2-[(1R)-1-(3-tert-butyl-1,2,4-oxadiazol-5-yl)ethyl]sulfanylpyrimidine-4,6-diamine
PubChem CID25345068
Molecular FormulaC12H18N6OS
Molecular Weight294.38 g/mol
Exact Mass294.13
IUPAC Name2-[(1R)-1-(3-tert-butyl-1,2,4-oxadiazol-5-yl)ethyl]sulfanylpyrimidine-4,6-diamine
SMILESC[C@@H](Sc1nc(N)cc(N)n1)c1nc(C(C)(C)C)no1
InChIInChI=1S/C12H18N6OS/c1-6(9-17-10(18-19-9)12(2,3)4)20-11-15-7(13)5-8(14)16-11/h5-6H,1-4H3,(H4,13,14,15,16)/t6-/m1/s1
InChIKeyFSLMCKHONYYXNR-ZCFIWIBFSA-N
XLogP2.17
TPSA116.74 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.38
LogP ≤ 52.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 2-[(1R)-1-(3-tert-butyl-1,2,4-oxadiazol-5-yl)ethyl]sulfanylpyrimidine-4,6-diamine?
The IUPAC name of 2-[(1R)-1-(3-tert-butyl-1,2,4-oxadiazol-5-yl)ethyl]sulfanylpyrimidine-4,6-diamine (CID 25345068) is 2-[(1R)-1-(3-tert-butyl-1,2,4-oxadiazol-5-yl)ethyl]sulfanylpyrimidine-4,6-diamine.
What is the SMILES notation for 2-[(1R)-1-(3-tert-butyl-1,2,4-oxadiazol-5-yl)ethyl]sulfanylpyrimidine-4,6-diamine?
The canonical SMILES for 2-[(1R)-1-(3-tert-butyl-1,2,4-oxadiazol-5-yl)ethyl]sulfanylpyrimidine-4,6-diamine is C[C@@H](Sc1nc(N)cc(N)n1)c1nc(C(C)(C)C)no1.
What is the InChIKey of 2-[(1R)-1-(3-tert-butyl-1,2,4-oxadiazol-5-yl)ethyl]sulfanylpyrimidine-4,6-diamine?
The InChIKey is FSLMCKHONYYXNR-ZCFIWIBFSA-N. The full InChI is InChI=1S/C12H18N6OS/c1-6(9-17-10(18-19-9)12(2,3)4)20-11-15-7(13)5-8(14)16-11/h5-6H,1-4H3,(H4,13,14,15,16)/t6-/m1/s1.
What are the key properties of 2-[(1R)-1-(3-tert-butyl-1,2,4-oxadiazol-5-yl)ethyl]sulfanylpyrimidine-4,6-diamine?
2-[(1R)-1-(3-tert-butyl-1,2,4-oxadiazol-5-yl)ethyl]sulfanylpyrimidine-4,6-diamine has a molecular weight of 294.38 g/mol, XLogP of 2.17, 3 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1R)-1-(3-tert-butyl-1,2,4-oxadiazol-5-yl)ethyl]sulfanylpyrimidine-4,6-diamine is sourced from PubChem (CID 25345068), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).