1-(6,8-dihydro-5H-imidazo[2,1-c][1,4]oxazin-2-yl)-6-methylsulfanyl-2-prop-2-enylpyrazolo[3,4-d]pyrimidin-3-one

C15H16N6O2S — CID 139467753

IUPAC1-(6,8-dihydro-5H-imidazo[2,1-c][1,4]oxazin-2-yl)-6-methylsulfanyl-2-prop-2-enylpyrazolo[3,4-d]pyrimidin-3-one
SMILESC=CCn1c(=O)c2cnc(SC)nc2n1-c1cn2c(n1)COCC2
InChIInChI=1S/C15H16N6O2S/c1-3-4-20-14(22)10-7-16-15(24-2)18-13(10)21(20)11-8-19-5-6-23-9-12(19)17-11/h3,7-8H,1,4-6,9H2,2H3
InChIKeyXQNMCUIGYVTKGM-UHFFFAOYSA-N
MW344.40 g/mol
LogP1.22
Rot. Bonds4

About 1-(6,8-dihydro-5H-imidazo[2,1-c][1,4]oxazin-2-yl)-6-methylsulfanyl-2-prop-2-enylpyrazolo[3,4-d]pyrimidin-3-one

1-(6,8-dihydro-5H-imidazo[2,1-c][1,4]oxazin-2-yl)-6-methylsulfanyl-2-prop-2-enylpyrazolo[3,4-d]pyrimidin-3-one (PubChem CID 139467753) has the molecular formula C15H16N6O2S and a molecular weight of 344.40 g/mol. Its IUPAC name is 1-(6,8-dihydro-5H-imidazo[2,1-c][1,4]oxazin-2-yl)-6-methylsulfanyl-2-prop-2-enylpyrazolo[3,4-d]pyrimidin-3-one.

Molecular Properties

Compound Name1-(6,8-dihydro-5H-imidazo[2,1-c][1,4]oxazin-2-yl)-6-methylsulfanyl-2-prop-2-enylpyrazolo[3,4-d]pyrimidin-3-one
PubChem CID139467753
Molecular FormulaC15H16N6O2S
Molecular Weight344.40 g/mol
Exact Mass344.11
IUPAC Name1-(6,8-dihydro-5H-imidazo[2,1-c][1,4]oxazin-2-yl)-6-methylsulfanyl-2-prop-2-enylpyrazolo[3,4-d]pyrimidin-3-one
SMILESC=CCn1c(=O)c2cnc(SC)nc2n1-c1cn2c(n1)COCC2
InChIInChI=1S/C15H16N6O2S/c1-3-4-20-14(22)10-7-16-15(24-2)18-13(10)21(20)11-8-19-5-6-23-9-12(19)17-11/h3,7-8H,1,4-6,9H2,2H3
InChIKeyXQNMCUIGYVTKGM-UHFFFAOYSA-N
XLogP1.22
TPSA79.76 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.40
LogP ≤ 51.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-(6,8-dihydro-5H-imidazo[2,1-c][1,4]oxazin-2-yl)-6-methylsulfanyl-2-prop-2-enylpyrazolo[3,4-d]pyrimidin-3-one?
The IUPAC name of 1-(6,8-dihydro-5H-imidazo[2,1-c][1,4]oxazin-2-yl)-6-methylsulfanyl-2-prop-2-enylpyrazolo[3,4-d]pyrimidin-3-one (CID 139467753) is 1-(6,8-dihydro-5H-imidazo[2,1-c][1,4]oxazin-2-yl)-6-methylsulfanyl-2-prop-2-enylpyrazolo[3,4-d]pyrimidin-3-one.
What is the SMILES notation for 1-(6,8-dihydro-5H-imidazo[2,1-c][1,4]oxazin-2-yl)-6-methylsulfanyl-2-prop-2-enylpyrazolo[3,4-d]pyrimidin-3-one?
The canonical SMILES for 1-(6,8-dihydro-5H-imidazo[2,1-c][1,4]oxazin-2-yl)-6-methylsulfanyl-2-prop-2-enylpyrazolo[3,4-d]pyrimidin-3-one is C=CCn1c(=O)c2cnc(SC)nc2n1-c1cn2c(n1)COCC2.
What is the InChIKey of 1-(6,8-dihydro-5H-imidazo[2,1-c][1,4]oxazin-2-yl)-6-methylsulfanyl-2-prop-2-enylpyrazolo[3,4-d]pyrimidin-3-one?
The InChIKey is XQNMCUIGYVTKGM-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16N6O2S/c1-3-4-20-14(22)10-7-16-15(24-2)18-13(10)21(20)11-8-19-5-6-23-9-12(19)17-11/h3,7-8H,1,4-6,9H2,2H3.
What are the key properties of 1-(6,8-dihydro-5H-imidazo[2,1-c][1,4]oxazin-2-yl)-6-methylsulfanyl-2-prop-2-enylpyrazolo[3,4-d]pyrimidin-3-one?
1-(6,8-dihydro-5H-imidazo[2,1-c][1,4]oxazin-2-yl)-6-methylsulfanyl-2-prop-2-enylpyrazolo[3,4-d]pyrimidin-3-one has a molecular weight of 344.40 g/mol, XLogP of 1.22, 4 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(6,8-dihydro-5H-imidazo[2,1-c][1,4]oxazin-2-yl)-6-methylsulfanyl-2-prop-2-enylpyrazolo[3,4-d]pyrimidin-3-one is sourced from PubChem (CID 139467753), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).