3-[(1,1-dioxothian-2-yl)methyl]pyrazolo[1,5-a]pyrimidin-7-amine

C12H16N4O2S — CID 117103217

IUPAC3-[(1,1-dioxothian-2-yl)methyl]pyrazolo[1,5-a]pyrimidin-7-amine
SMILESNc1ccnc2c(CC3CCCCS3(=O)=O)cnn12
InChIInChI=1S/C12H16N4O2S/c13-11-4-5-14-12-9(8-15-16(11)12)7-10-3-1-2-6-19(10,17)18/h4-5,8,10H,1-3,6-7,13H2
InChIKeyLKLFSWRAJSMISI-UHFFFAOYSA-N
MW280.35 g/mol
LogP0.82
Rot. Bonds2

About 3-[(1,1-dioxothian-2-yl)methyl]pyrazolo[1,5-a]pyrimidin-7-amine

3-[(1,1-dioxothian-2-yl)methyl]pyrazolo[1,5-a]pyrimidin-7-amine (PubChem CID 117103217) has the molecular formula C12H16N4O2S and a molecular weight of 280.35 g/mol. Its IUPAC name is 3-[(1,1-dioxothian-2-yl)methyl]pyrazolo[1,5-a]pyrimidin-7-amine.

Molecular Properties

Compound Name3-[(1,1-dioxothian-2-yl)methyl]pyrazolo[1,5-a]pyrimidin-7-amine
PubChem CID117103217
Molecular FormulaC12H16N4O2S
Molecular Weight280.35 g/mol
Exact Mass280.10
IUPAC Name3-[(1,1-dioxothian-2-yl)methyl]pyrazolo[1,5-a]pyrimidin-7-amine
SMILESNc1ccnc2c(CC3CCCCS3(=O)=O)cnn12
InChIInChI=1S/C12H16N4O2S/c13-11-4-5-14-12-9(8-15-16(11)12)7-10-3-1-2-6-19(10,17)18/h4-5,8,10H,1-3,6-7,13H2
InChIKeyLKLFSWRAJSMISI-UHFFFAOYSA-N
XLogP0.82
TPSA90.35 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.35
LogP ≤ 50.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-[(1,1-dioxothian-2-yl)methyl]pyrazolo[1,5-a]pyrimidin-7-amine?
The IUPAC name of 3-[(1,1-dioxothian-2-yl)methyl]pyrazolo[1,5-a]pyrimidin-7-amine (CID 117103217) is 3-[(1,1-dioxothian-2-yl)methyl]pyrazolo[1,5-a]pyrimidin-7-amine.
What is the SMILES notation for 3-[(1,1-dioxothian-2-yl)methyl]pyrazolo[1,5-a]pyrimidin-7-amine?
The canonical SMILES for 3-[(1,1-dioxothian-2-yl)methyl]pyrazolo[1,5-a]pyrimidin-7-amine is Nc1ccnc2c(CC3CCCCS3(=O)=O)cnn12.
What is the InChIKey of 3-[(1,1-dioxothian-2-yl)methyl]pyrazolo[1,5-a]pyrimidin-7-amine?
The InChIKey is LKLFSWRAJSMISI-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16N4O2S/c13-11-4-5-14-12-9(8-15-16(11)12)7-10-3-1-2-6-19(10,17)18/h4-5,8,10H,1-3,6-7,13H2.
What are the key properties of 3-[(1,1-dioxothian-2-yl)methyl]pyrazolo[1,5-a]pyrimidin-7-amine?
3-[(1,1-dioxothian-2-yl)methyl]pyrazolo[1,5-a]pyrimidin-7-amine has a molecular weight of 280.35 g/mol, XLogP of 0.82, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(1,1-dioxothian-2-yl)methyl]pyrazolo[1,5-a]pyrimidin-7-amine is sourced from PubChem (CID 117103217), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).