N-[(1,1-dioxothiolan-3-yl)methyl]-2,5-dimethylpyrazolo[1,5-a]pyrimidin-7-amine

C13H18N4O2S — CID 56894824

IUPACN-[(1,1-dioxothiolan-3-yl)methyl]-2,5-dimethylpyrazolo[1,5-a]pyrimidin-7-amine
SMILESCc1cc(NCC2CCS(=O)(=O)C2)n2nc(C)cc2n1
InChIInChI=1S/C13H18N4O2S/c1-9-5-12(17-13(15-9)6-10(2)16-17)14-7-11-3-4-20(18,19)8-11/h5-6,11,14H,3-4,7-8H2,1-2H3
InChIKeyJKTCPLGTFKAWJP-UHFFFAOYSA-N
MW294.38 g/mol
LogP1.19
Rot. Bonds3

About N-[(1,1-dioxothiolan-3-yl)methyl]-2,5-dimethylpyrazolo[1,5-a]pyrimidin-7-amine

N-[(1,1-dioxothiolan-3-yl)methyl]-2,5-dimethylpyrazolo[1,5-a]pyrimidin-7-amine (PubChem CID 56894824) has the molecular formula C13H18N4O2S and a molecular weight of 294.38 g/mol. Its IUPAC name is N-[(1,1-dioxothiolan-3-yl)methyl]-2,5-dimethylpyrazolo[1,5-a]pyrimidin-7-amine.

Molecular Properties

Compound NameN-[(1,1-dioxothiolan-3-yl)methyl]-2,5-dimethylpyrazolo[1,5-a]pyrimidin-7-amine
PubChem CID56894824
Molecular FormulaC13H18N4O2S
Molecular Weight294.38 g/mol
Exact Mass294.12
IUPAC NameN-[(1,1-dioxothiolan-3-yl)methyl]-2,5-dimethylpyrazolo[1,5-a]pyrimidin-7-amine
SMILESCc1cc(NCC2CCS(=O)(=O)C2)n2nc(C)cc2n1
InChIInChI=1S/C13H18N4O2S/c1-9-5-12(17-13(15-9)6-10(2)16-17)14-7-11-3-4-20(18,19)8-11/h5-6,11,14H,3-4,7-8H2,1-2H3
InChIKeyJKTCPLGTFKAWJP-UHFFFAOYSA-N
XLogP1.19
TPSA76.36 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.38
LogP ≤ 51.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[(1,1-dioxothiolan-3-yl)methyl]-2,5-dimethylpyrazolo[1,5-a]pyrimidin-7-amine?
The IUPAC name of N-[(1,1-dioxothiolan-3-yl)methyl]-2,5-dimethylpyrazolo[1,5-a]pyrimidin-7-amine (CID 56894824) is N-[(1,1-dioxothiolan-3-yl)methyl]-2,5-dimethylpyrazolo[1,5-a]pyrimidin-7-amine.
What is the SMILES notation for N-[(1,1-dioxothiolan-3-yl)methyl]-2,5-dimethylpyrazolo[1,5-a]pyrimidin-7-amine?
The canonical SMILES for N-[(1,1-dioxothiolan-3-yl)methyl]-2,5-dimethylpyrazolo[1,5-a]pyrimidin-7-amine is Cc1cc(NCC2CCS(=O)(=O)C2)n2nc(C)cc2n1.
What is the InChIKey of N-[(1,1-dioxothiolan-3-yl)methyl]-2,5-dimethylpyrazolo[1,5-a]pyrimidin-7-amine?
The InChIKey is JKTCPLGTFKAWJP-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18N4O2S/c1-9-5-12(17-13(15-9)6-10(2)16-17)14-7-11-3-4-20(18,19)8-11/h5-6,11,14H,3-4,7-8H2,1-2H3.
What are the key properties of N-[(1,1-dioxothiolan-3-yl)methyl]-2,5-dimethylpyrazolo[1,5-a]pyrimidin-7-amine?
N-[(1,1-dioxothiolan-3-yl)methyl]-2,5-dimethylpyrazolo[1,5-a]pyrimidin-7-amine has a molecular weight of 294.38 g/mol, XLogP of 1.19, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1,1-dioxothiolan-3-yl)methyl]-2,5-dimethylpyrazolo[1,5-a]pyrimidin-7-amine is sourced from PubChem (CID 56894824), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).