6-oxo-8-pyridin-3-yl-3,4-dihydro-2H-pyrimido[2,1-b][1,3,5]thiadiazine-7-carbonitrile

C12H9N5OS — CID 166990364

IUPAC6-oxo-8-pyridin-3-yl-3,4-dihydro-2H-pyrimido[2,1-b][1,3,5]thiadiazine-7-carbonitrile
SMILESN#Cc1c(-c2cccnc2)nc2n(c1=O)CNCS2
InChIInChI=1S/C12H9N5OS/c13-4-9-10(8-2-1-3-14-5-8)16-12-17(11(9)18)6-15-7-19-12/h1-3,5,15H,6-7H2
InChIKeyGWIPONCVSQRJHO-UHFFFAOYSA-N
MW271.30 g/mol
LogP0.79
Rot. Bonds1

About 6-oxo-8-pyridin-3-yl-3,4-dihydro-2H-pyrimido[2,1-b][1,3,5]thiadiazine-7-carbonitrile

6-oxo-8-pyridin-3-yl-3,4-dihydro-2H-pyrimido[2,1-b][1,3,5]thiadiazine-7-carbonitrile (PubChem CID 166990364) has the molecular formula C12H9N5OS and a molecular weight of 271.30 g/mol. Its IUPAC name is 6-oxo-8-pyridin-3-yl-3,4-dihydro-2H-pyrimido[2,1-b][1,3,5]thiadiazine-7-carbonitrile.

Molecular Properties

Compound Name6-oxo-8-pyridin-3-yl-3,4-dihydro-2H-pyrimido[2,1-b][1,3,5]thiadiazine-7-carbonitrile
PubChem CID166990364
Molecular FormulaC12H9N5OS
Molecular Weight271.30 g/mol
Exact Mass271.05
IUPAC Name6-oxo-8-pyridin-3-yl-3,4-dihydro-2H-pyrimido[2,1-b][1,3,5]thiadiazine-7-carbonitrile
SMILESN#Cc1c(-c2cccnc2)nc2n(c1=O)CNCS2
InChIInChI=1S/C12H9N5OS/c13-4-9-10(8-2-1-3-14-5-8)16-12-17(11(9)18)6-15-7-19-12/h1-3,5,15H,6-7H2
InChIKeyGWIPONCVSQRJHO-UHFFFAOYSA-N
XLogP0.79
TPSA83.60 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.30
LogP ≤ 50.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cyano_pyridone_B(27)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 6-oxo-8-pyridin-3-yl-3,4-dihydro-2H-pyrimido[2,1-b][1,3,5]thiadiazine-7-carbonitrile?
The IUPAC name of 6-oxo-8-pyridin-3-yl-3,4-dihydro-2H-pyrimido[2,1-b][1,3,5]thiadiazine-7-carbonitrile (CID 166990364) is 6-oxo-8-pyridin-3-yl-3,4-dihydro-2H-pyrimido[2,1-b][1,3,5]thiadiazine-7-carbonitrile.
What is the SMILES notation for 6-oxo-8-pyridin-3-yl-3,4-dihydro-2H-pyrimido[2,1-b][1,3,5]thiadiazine-7-carbonitrile?
The canonical SMILES for 6-oxo-8-pyridin-3-yl-3,4-dihydro-2H-pyrimido[2,1-b][1,3,5]thiadiazine-7-carbonitrile is N#Cc1c(-c2cccnc2)nc2n(c1=O)CNCS2.
What is the InChIKey of 6-oxo-8-pyridin-3-yl-3,4-dihydro-2H-pyrimido[2,1-b][1,3,5]thiadiazine-7-carbonitrile?
The InChIKey is GWIPONCVSQRJHO-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H9N5OS/c13-4-9-10(8-2-1-3-14-5-8)16-12-17(11(9)18)6-15-7-19-12/h1-3,5,15H,6-7H2.
What are the key properties of 6-oxo-8-pyridin-3-yl-3,4-dihydro-2H-pyrimido[2,1-b][1,3,5]thiadiazine-7-carbonitrile?
6-oxo-8-pyridin-3-yl-3,4-dihydro-2H-pyrimido[2,1-b][1,3,5]thiadiazine-7-carbonitrile has a molecular weight of 271.30 g/mol, XLogP of 0.79, 1 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-oxo-8-pyridin-3-yl-3,4-dihydro-2H-pyrimido[2,1-b][1,3,5]thiadiazine-7-carbonitrile is sourced from PubChem (CID 166990364), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).