4-(6-tert-butylpyrimidin-4-yl)-2,3-dihydro-1,4-thiazine-6-carboxylic acid

C13H17N3O2S — CID 178113222

IUPAC4-(6-tert-butylpyrimidin-4-yl)-2,3-dihydro-1,4-thiazine-6-carboxylic acid
SMILESCC(C)(C)c1cc(N2C=C(C(=O)O)SCC2)ncn1
InChIInChI=1S/C13H17N3O2S/c1-13(2,3)10-6-11(15-8-14-10)16-4-5-19-9(7-16)12(17)18/h6-8H,4-5H2,1-3H3,(H,17,18)
InChIKeyYRHZAOLHYJTQKU-UHFFFAOYSA-N
MW279.37 g/mol
LogP2.25
Rot. Bonds2

About 4-(6-tert-butylpyrimidin-4-yl)-2,3-dihydro-1,4-thiazine-6-carboxylic acid

4-(6-tert-butylpyrimidin-4-yl)-2,3-dihydro-1,4-thiazine-6-carboxylic acid (PubChem CID 178113222) has the molecular formula C13H17N3O2S and a molecular weight of 279.37 g/mol. Its IUPAC name is 4-(6-tert-butylpyrimidin-4-yl)-2,3-dihydro-1,4-thiazine-6-carboxylic acid.

Molecular Properties

Compound Name4-(6-tert-butylpyrimidin-4-yl)-2,3-dihydro-1,4-thiazine-6-carboxylic acid
PubChem CID178113222
Molecular FormulaC13H17N3O2S
Molecular Weight279.37 g/mol
Exact Mass279.10
IUPAC Name4-(6-tert-butylpyrimidin-4-yl)-2,3-dihydro-1,4-thiazine-6-carboxylic acid
SMILESCC(C)(C)c1cc(N2C=C(C(=O)O)SCC2)ncn1
InChIInChI=1S/C13H17N3O2S/c1-13(2,3)10-6-11(15-8-14-10)16-4-5-19-9(7-16)12(17)18/h6-8H,4-5H2,1-3H3,(H,17,18)
InChIKeyYRHZAOLHYJTQKU-UHFFFAOYSA-N
XLogP2.25
TPSA66.32 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.37
LogP ≤ 52.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-(6-tert-butylpyrimidin-4-yl)-2,3-dihydro-1,4-thiazine-6-carboxylic acid?
The IUPAC name of 4-(6-tert-butylpyrimidin-4-yl)-2,3-dihydro-1,4-thiazine-6-carboxylic acid (CID 178113222) is 4-(6-tert-butylpyrimidin-4-yl)-2,3-dihydro-1,4-thiazine-6-carboxylic acid.
What is the SMILES notation for 4-(6-tert-butylpyrimidin-4-yl)-2,3-dihydro-1,4-thiazine-6-carboxylic acid?
The canonical SMILES for 4-(6-tert-butylpyrimidin-4-yl)-2,3-dihydro-1,4-thiazine-6-carboxylic acid is CC(C)(C)c1cc(N2C=C(C(=O)O)SCC2)ncn1.
What is the InChIKey of 4-(6-tert-butylpyrimidin-4-yl)-2,3-dihydro-1,4-thiazine-6-carboxylic acid?
The InChIKey is YRHZAOLHYJTQKU-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17N3O2S/c1-13(2,3)10-6-11(15-8-14-10)16-4-5-19-9(7-16)12(17)18/h6-8H,4-5H2,1-3H3,(H,17,18).
What are the key properties of 4-(6-tert-butylpyrimidin-4-yl)-2,3-dihydro-1,4-thiazine-6-carboxylic acid?
4-(6-tert-butylpyrimidin-4-yl)-2,3-dihydro-1,4-thiazine-6-carboxylic acid has a molecular weight of 279.37 g/mol, XLogP of 2.25, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(6-tert-butylpyrimidin-4-yl)-2,3-dihydro-1,4-thiazine-6-carboxylic acid is sourced from PubChem (CID 178113222), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).