4-pyrimidin-4-yl-2,3-dihydro-1,4-thiazine-6-carboxylic acid

C9H9N3O2S — CID 178113207

IUPAC4-pyrimidin-4-yl-2,3-dihydro-1,4-thiazine-6-carboxylic acid
SMILESO=C(O)C1=CN(c2ccncn2)CCS1
InChIInChI=1S/C9H9N3O2S/c13-9(14)7-5-12(3-4-15-7)8-1-2-10-6-11-8/h1-2,5-6H,3-4H2,(H,13,14)
InChIKeyIIMVJOCLRFLGMV-UHFFFAOYSA-N
MW223.26 g/mol
LogP0.96
Rot. Bonds2

About 4-pyrimidin-4-yl-2,3-dihydro-1,4-thiazine-6-carboxylic acid

4-pyrimidin-4-yl-2,3-dihydro-1,4-thiazine-6-carboxylic acid (PubChem CID 178113207) has the molecular formula C9H9N3O2S and a molecular weight of 223.26 g/mol. Its IUPAC name is 4-pyrimidin-4-yl-2,3-dihydro-1,4-thiazine-6-carboxylic acid.

Molecular Properties

Compound Name4-pyrimidin-4-yl-2,3-dihydro-1,4-thiazine-6-carboxylic acid
PubChem CID178113207
Molecular FormulaC9H9N3O2S
Molecular Weight223.26 g/mol
Exact Mass223.04
IUPAC Name4-pyrimidin-4-yl-2,3-dihydro-1,4-thiazine-6-carboxylic acid
SMILESO=C(O)C1=CN(c2ccncn2)CCS1
InChIInChI=1S/C9H9N3O2S/c13-9(14)7-5-12(3-4-15-7)8-1-2-10-6-11-8/h1-2,5-6H,3-4H2,(H,13,14)
InChIKeyIIMVJOCLRFLGMV-UHFFFAOYSA-N
XLogP0.96
TPSA66.32 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500223.26
LogP ≤ 50.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-pyrimidin-4-yl-2,3-dihydro-1,4-thiazine-6-carboxylic acid?
The IUPAC name of 4-pyrimidin-4-yl-2,3-dihydro-1,4-thiazine-6-carboxylic acid (CID 178113207) is 4-pyrimidin-4-yl-2,3-dihydro-1,4-thiazine-6-carboxylic acid.
What is the SMILES notation for 4-pyrimidin-4-yl-2,3-dihydro-1,4-thiazine-6-carboxylic acid?
The canonical SMILES for 4-pyrimidin-4-yl-2,3-dihydro-1,4-thiazine-6-carboxylic acid is O=C(O)C1=CN(c2ccncn2)CCS1.
What is the InChIKey of 4-pyrimidin-4-yl-2,3-dihydro-1,4-thiazine-6-carboxylic acid?
The InChIKey is IIMVJOCLRFLGMV-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H9N3O2S/c13-9(14)7-5-12(3-4-15-7)8-1-2-10-6-11-8/h1-2,5-6H,3-4H2,(H,13,14).
What are the key properties of 4-pyrimidin-4-yl-2,3-dihydro-1,4-thiazine-6-carboxylic acid?
4-pyrimidin-4-yl-2,3-dihydro-1,4-thiazine-6-carboxylic acid has a molecular weight of 223.26 g/mol, XLogP of 0.96, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-pyrimidin-4-yl-2,3-dihydro-1,4-thiazine-6-carboxylic acid is sourced from PubChem (CID 178113207), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).