2-[4-(6-ethyl-2-methylpyrimidin-4-yl)-1,1-dioxo-1,4-thiazinan-3-yl]acetic acid

C13H19N3O4S — CID 80516881

IUPAC2-[4-(6-ethyl-2-methylpyrimidin-4-yl)-1,1-dioxo-1,4-thiazinan-3-yl]acetic acid
SMILESCCc1cc(N2CCS(=O)(=O)CC2CC(=O)O)nc(C)n1
InChIInChI=1S/C13H19N3O4S/c1-3-10-6-12(15-9(2)14-10)16-4-5-21(19,20)8-11(16)7-13(17)18/h6,11H,3-5,7-8H2,1-2H3,(H,17,18)
InChIKeyPLKBNXMGZCKURY-UHFFFAOYSA-N
MW313.38 g/mol
LogP0.43
Rot. Bonds4

About 2-[4-(6-ethyl-2-methylpyrimidin-4-yl)-1,1-dioxo-1,4-thiazinan-3-yl]acetic acid

2-[4-(6-ethyl-2-methylpyrimidin-4-yl)-1,1-dioxo-1,4-thiazinan-3-yl]acetic acid (PubChem CID 80516881) has the molecular formula C13H19N3O4S and a molecular weight of 313.38 g/mol. Its IUPAC name is 2-[4-(6-ethyl-2-methylpyrimidin-4-yl)-1,1-dioxo-1,4-thiazinan-3-yl]acetic acid.

Molecular Properties

Compound Name2-[4-(6-ethyl-2-methylpyrimidin-4-yl)-1,1-dioxo-1,4-thiazinan-3-yl]acetic acid
PubChem CID80516881
Molecular FormulaC13H19N3O4S
Molecular Weight313.38 g/mol
Exact Mass313.11
IUPAC Name2-[4-(6-ethyl-2-methylpyrimidin-4-yl)-1,1-dioxo-1,4-thiazinan-3-yl]acetic acid
SMILESCCc1cc(N2CCS(=O)(=O)CC2CC(=O)O)nc(C)n1
InChIInChI=1S/C13H19N3O4S/c1-3-10-6-12(15-9(2)14-10)16-4-5-21(19,20)8-11(16)7-13(17)18/h6,11H,3-5,7-8H2,1-2H3,(H,17,18)
InChIKeyPLKBNXMGZCKURY-UHFFFAOYSA-N
XLogP0.43
TPSA100.46 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.38
LogP ≤ 50.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 2-[4-(6-ethyl-2-methylpyrimidin-4-yl)-1,1-dioxo-1,4-thiazinan-3-yl]acetic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-[4-(6-ethyl-2-methylpyrimidin-4-yl)-1,1-dioxo-1,4-thiazinan-3-yl]acetic acid?
The IUPAC name of 2-[4-(6-ethyl-2-methylpyrimidin-4-yl)-1,1-dioxo-1,4-thiazinan-3-yl]acetic acid (CID 80516881) is 2-[4-(6-ethyl-2-methylpyrimidin-4-yl)-1,1-dioxo-1,4-thiazinan-3-yl]acetic acid.
What is the SMILES notation for 2-[4-(6-ethyl-2-methylpyrimidin-4-yl)-1,1-dioxo-1,4-thiazinan-3-yl]acetic acid?
The canonical SMILES for 2-[4-(6-ethyl-2-methylpyrimidin-4-yl)-1,1-dioxo-1,4-thiazinan-3-yl]acetic acid is CCc1cc(N2CCS(=O)(=O)CC2CC(=O)O)nc(C)n1.
What is the InChIKey of 2-[4-(6-ethyl-2-methylpyrimidin-4-yl)-1,1-dioxo-1,4-thiazinan-3-yl]acetic acid?
The InChIKey is PLKBNXMGZCKURY-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19N3O4S/c1-3-10-6-12(15-9(2)14-10)16-4-5-21(19,20)8-11(16)7-13(17)18/h6,11H,3-5,7-8H2,1-2H3,(H,17,18).
What are the key properties of 2-[4-(6-ethyl-2-methylpyrimidin-4-yl)-1,1-dioxo-1,4-thiazinan-3-yl]acetic acid?
2-[4-(6-ethyl-2-methylpyrimidin-4-yl)-1,1-dioxo-1,4-thiazinan-3-yl]acetic acid has a molecular weight of 313.38 g/mol, XLogP of 0.43, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(6-ethyl-2-methylpyrimidin-4-yl)-1,1-dioxo-1,4-thiazinan-3-yl]acetic acid is sourced from PubChem (CID 80516881), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).