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

C14H14N6OS — CID 707119

IUPAC2-[[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]methylsulfanyl]pyrimidine-4,6-diamine
SMILESCc1ccc(-c2noc(CSc3nc(N)cc(N)n3)n2)cc1
InChIInChI=1S/C14H14N6OS/c1-8-2-4-9(5-3-8)13-19-12(21-20-13)7-22-14-17-10(15)6-11(16)18-14/h2-6H,7H2,1H3,(H4,15,16,17,18)
InChIKeyBJRTUHSGRVRHOR-UHFFFAOYSA-N
MW314.37 g/mol
LogP2.29
Rot. Bonds4

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

2-[[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]methylsulfanyl]pyrimidine-4,6-diamine (PubChem CID 707119) has the molecular formula C14H14N6OS and a molecular weight of 314.37 g/mol. Its IUPAC name is 2-[[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]methylsulfanyl]pyrimidine-4,6-diamine.

Molecular Properties

Compound Name2-[[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]methylsulfanyl]pyrimidine-4,6-diamine
PubChem CID707119
Molecular FormulaC14H14N6OS
Molecular Weight314.37 g/mol
Exact Mass314.09
IUPAC Name2-[[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]methylsulfanyl]pyrimidine-4,6-diamine
SMILESCc1ccc(-c2noc(CSc3nc(N)cc(N)n3)n2)cc1
InChIInChI=1S/C14H14N6OS/c1-8-2-4-9(5-3-8)13-19-12(21-20-13)7-22-14-17-10(15)6-11(16)18-14/h2-6H,7H2,1H3,(H4,15,16,17,18)
InChIKeyBJRTUHSGRVRHOR-UHFFFAOYSA-N
XLogP2.29
TPSA116.74 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.37
LogP ≤ 52.29
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 2-[[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]methylsulfanyl]pyrimidine-4,6-diamine?
The IUPAC name of 2-[[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]methylsulfanyl]pyrimidine-4,6-diamine (CID 707119) is 2-[[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]methylsulfanyl]pyrimidine-4,6-diamine.
What is the SMILES notation for 2-[[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]methylsulfanyl]pyrimidine-4,6-diamine?
The canonical SMILES for 2-[[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]methylsulfanyl]pyrimidine-4,6-diamine is Cc1ccc(-c2noc(CSc3nc(N)cc(N)n3)n2)cc1.
What is the InChIKey of 2-[[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]methylsulfanyl]pyrimidine-4,6-diamine?
The InChIKey is BJRTUHSGRVRHOR-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14N6OS/c1-8-2-4-9(5-3-8)13-19-12(21-20-13)7-22-14-17-10(15)6-11(16)18-14/h2-6H,7H2,1H3,(H4,15,16,17,18).
What are the key properties of 2-[[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]methylsulfanyl]pyrimidine-4,6-diamine?
2-[[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]methylsulfanyl]pyrimidine-4,6-diamine has a molecular weight of 314.37 g/mol, XLogP of 2.29, 4 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]methylsulfanyl]pyrimidine-4,6-diamine is sourced from PubChem (CID 707119), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).