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

C12H13N7OS — CID 172722784

IUPAC6-methyl-2-[[3-(3-methylimidazol-4-yl)-1,2,4-oxadiazol-5-yl]methylsulfanyl]pyrimidin-4-amine
SMILESCc1cc(N)nc(SCc2nc(-c3cncn3C)no2)n1
InChIInChI=1S/C12H13N7OS/c1-7-3-9(13)16-12(15-7)21-5-10-17-11(18-20-10)8-4-14-6-19(8)2/h3-4,6H,5H2,1-2H3,(H2,13,15,16)
InChIKeyGSVQNNAHAAOGRQ-UHFFFAOYSA-N
MW303.35 g/mol
LogP1.44
Rot. Bonds4

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

6-methyl-2-[[3-(3-methylimidazol-4-yl)-1,2,4-oxadiazol-5-yl]methylsulfanyl]pyrimidin-4-amine (PubChem CID 172722784) has the molecular formula C12H13N7OS and a molecular weight of 303.35 g/mol. Its IUPAC name is 6-methyl-2-[[3-(3-methylimidazol-4-yl)-1,2,4-oxadiazol-5-yl]methylsulfanyl]pyrimidin-4-amine.

Molecular Properties

Compound Name6-methyl-2-[[3-(3-methylimidazol-4-yl)-1,2,4-oxadiazol-5-yl]methylsulfanyl]pyrimidin-4-amine
PubChem CID172722784
Molecular FormulaC12H13N7OS
Molecular Weight303.35 g/mol
Exact Mass303.09
IUPAC Name6-methyl-2-[[3-(3-methylimidazol-4-yl)-1,2,4-oxadiazol-5-yl]methylsulfanyl]pyrimidin-4-amine
SMILESCc1cc(N)nc(SCc2nc(-c3cncn3C)no2)n1
InChIInChI=1S/C12H13N7OS/c1-7-3-9(13)16-12(15-7)21-5-10-17-11(18-20-10)8-4-14-6-19(8)2/h3-4,6H,5H2,1-2H3,(H2,13,15,16)
InChIKeyGSVQNNAHAAOGRQ-UHFFFAOYSA-N
XLogP1.44
TPSA108.54 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.35
LogP ≤ 51.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 6-methyl-2-[[3-(3-methylimidazol-4-yl)-1,2,4-oxadiazol-5-yl]methylsulfanyl]pyrimidin-4-amine?
The IUPAC name of 6-methyl-2-[[3-(3-methylimidazol-4-yl)-1,2,4-oxadiazol-5-yl]methylsulfanyl]pyrimidin-4-amine (CID 172722784) is 6-methyl-2-[[3-(3-methylimidazol-4-yl)-1,2,4-oxadiazol-5-yl]methylsulfanyl]pyrimidin-4-amine.
What is the SMILES notation for 6-methyl-2-[[3-(3-methylimidazol-4-yl)-1,2,4-oxadiazol-5-yl]methylsulfanyl]pyrimidin-4-amine?
The canonical SMILES for 6-methyl-2-[[3-(3-methylimidazol-4-yl)-1,2,4-oxadiazol-5-yl]methylsulfanyl]pyrimidin-4-amine is Cc1cc(N)nc(SCc2nc(-c3cncn3C)no2)n1.
What is the InChIKey of 6-methyl-2-[[3-(3-methylimidazol-4-yl)-1,2,4-oxadiazol-5-yl]methylsulfanyl]pyrimidin-4-amine?
The InChIKey is GSVQNNAHAAOGRQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13N7OS/c1-7-3-9(13)16-12(15-7)21-5-10-17-11(18-20-10)8-4-14-6-19(8)2/h3-4,6H,5H2,1-2H3,(H2,13,15,16).
What are the key properties of 6-methyl-2-[[3-(3-methylimidazol-4-yl)-1,2,4-oxadiazol-5-yl]methylsulfanyl]pyrimidin-4-amine?
6-methyl-2-[[3-(3-methylimidazol-4-yl)-1,2,4-oxadiazol-5-yl]methylsulfanyl]pyrimidin-4-amine has a molecular weight of 303.35 g/mol, XLogP of 1.44, 4 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 6-methyl-2-[[3-(3-methylimidazol-4-yl)-1,2,4-oxadiazol-5-yl]methylsulfanyl]pyrimidin-4-amine is sourced from PubChem (CID 172722784), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).