2-pyrimidin-4-yl-1,3-thiazinane-4-carboxylic acid

C9H11N3O2S — CID 63985848

IUPAC2-pyrimidin-4-yl-1,3-thiazinane-4-carboxylic acid
SMILESO=C(O)C1CCSC(c2ccncn2)N1
InChIInChI=1S/C9H11N3O2S/c13-9(14)7-2-4-15-8(12-7)6-1-3-10-5-11-6/h1,3,5,7-8,12H,2,4H2,(H,13,14)
InChIKeyJRKABALHMDRODY-UHFFFAOYSA-N
MW225.27 g/mol
LogP0.65
Rot. Bonds2

About 2-pyrimidin-4-yl-1,3-thiazinane-4-carboxylic acid

2-pyrimidin-4-yl-1,3-thiazinane-4-carboxylic acid (PubChem CID 63985848) has the molecular formula C9H11N3O2S and a molecular weight of 225.27 g/mol. Its IUPAC name is 2-pyrimidin-4-yl-1,3-thiazinane-4-carboxylic acid.

Molecular Properties

Compound Name2-pyrimidin-4-yl-1,3-thiazinane-4-carboxylic acid
PubChem CID63985848
Molecular FormulaC9H11N3O2S
Molecular Weight225.27 g/mol
Exact Mass225.06
IUPAC Name2-pyrimidin-4-yl-1,3-thiazinane-4-carboxylic acid
SMILESO=C(O)C1CCSC(c2ccncn2)N1
InChIInChI=1S/C9H11N3O2S/c13-9(14)7-2-4-15-8(12-7)6-1-3-10-5-11-6/h1,3,5,7-8,12H,2,4H2,(H,13,14)
InChIKeyJRKABALHMDRODY-UHFFFAOYSA-N
XLogP0.65
TPSA75.11 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500225.27
LogP ≤ 50.65
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-pyrimidin-4-yl-1,3-thiazinane-4-carboxylic acid?
The IUPAC name of 2-pyrimidin-4-yl-1,3-thiazinane-4-carboxylic acid (CID 63985848) is 2-pyrimidin-4-yl-1,3-thiazinane-4-carboxylic acid.
What is the SMILES notation for 2-pyrimidin-4-yl-1,3-thiazinane-4-carboxylic acid?
The canonical SMILES for 2-pyrimidin-4-yl-1,3-thiazinane-4-carboxylic acid is O=C(O)C1CCSC(c2ccncn2)N1.
What is the InChIKey of 2-pyrimidin-4-yl-1,3-thiazinane-4-carboxylic acid?
The InChIKey is JRKABALHMDRODY-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H11N3O2S/c13-9(14)7-2-4-15-8(12-7)6-1-3-10-5-11-6/h1,3,5,7-8,12H,2,4H2,(H,13,14).
What are the key properties of 2-pyrimidin-4-yl-1,3-thiazinane-4-carboxylic acid?
2-pyrimidin-4-yl-1,3-thiazinane-4-carboxylic acid has a molecular weight of 225.27 g/mol, XLogP of 0.65, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-pyrimidin-4-yl-1,3-thiazinane-4-carboxylic acid is sourced from PubChem (CID 63985848), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).