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

C13H19N3O4S — CID 80515256

IUPAC2-[1,1-dioxo-4-(6-propan-2-ylpyrimidin-4-yl)-1,4-thiazinan-3-yl]acetic acid
SMILESCC(C)c1cc(N2CCS(=O)(=O)CC2CC(=O)O)ncn1
InChIInChI=1S/C13H19N3O4S/c1-9(2)11-6-12(15-8-14-11)16-3-4-21(19,20)7-10(16)5-13(17)18/h6,8-10H,3-5,7H2,1-2H3,(H,17,18)
InChIKeyYVEWNWMRTLPNEM-UHFFFAOYSA-N
MW313.38 g/mol
LogP0.68
Rot. Bonds4

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

2-[1,1-dioxo-4-(6-propan-2-ylpyrimidin-4-yl)-1,4-thiazinan-3-yl]acetic acid (PubChem CID 80515256) has the molecular formula C13H19N3O4S and a molecular weight of 313.38 g/mol. Its IUPAC name is 2-[1,1-dioxo-4-(6-propan-2-ylpyrimidin-4-yl)-1,4-thiazinan-3-yl]acetic acid.

Molecular Properties

Compound Name2-[1,1-dioxo-4-(6-propan-2-ylpyrimidin-4-yl)-1,4-thiazinan-3-yl]acetic acid
PubChem CID80515256
Molecular FormulaC13H19N3O4S
Molecular Weight313.38 g/mol
Exact Mass313.11
IUPAC Name2-[1,1-dioxo-4-(6-propan-2-ylpyrimidin-4-yl)-1,4-thiazinan-3-yl]acetic acid
SMILESCC(C)c1cc(N2CCS(=O)(=O)CC2CC(=O)O)ncn1
InChIInChI=1S/C13H19N3O4S/c1-9(2)11-6-12(15-8-14-11)16-3-4-21(19,20)7-10(16)5-13(17)18/h6,8-10H,3-5,7H2,1-2H3,(H,17,18)
InChIKeyYVEWNWMRTLPNEM-UHFFFAOYSA-N
XLogP0.68
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 ≤ 50.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[1,1-dioxo-4-(6-propan-2-ylpyrimidin-4-yl)-1,4-thiazinan-3-yl]acetic acid?
The IUPAC name of 2-[1,1-dioxo-4-(6-propan-2-ylpyrimidin-4-yl)-1,4-thiazinan-3-yl]acetic acid (CID 80515256) is 2-[1,1-dioxo-4-(6-propan-2-ylpyrimidin-4-yl)-1,4-thiazinan-3-yl]acetic acid.
What is the SMILES notation for 2-[1,1-dioxo-4-(6-propan-2-ylpyrimidin-4-yl)-1,4-thiazinan-3-yl]acetic acid?
The canonical SMILES for 2-[1,1-dioxo-4-(6-propan-2-ylpyrimidin-4-yl)-1,4-thiazinan-3-yl]acetic acid is CC(C)c1cc(N2CCS(=O)(=O)CC2CC(=O)O)ncn1.
What is the InChIKey of 2-[1,1-dioxo-4-(6-propan-2-ylpyrimidin-4-yl)-1,4-thiazinan-3-yl]acetic acid?
The InChIKey is YVEWNWMRTLPNEM-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19N3O4S/c1-9(2)11-6-12(15-8-14-11)16-3-4-21(19,20)7-10(16)5-13(17)18/h6,8-10H,3-5,7H2,1-2H3,(H,17,18).
What are the key properties of 2-[1,1-dioxo-4-(6-propan-2-ylpyrimidin-4-yl)-1,4-thiazinan-3-yl]acetic acid?
2-[1,1-dioxo-4-(6-propan-2-ylpyrimidin-4-yl)-1,4-thiazinan-3-yl]acetic acid has a molecular weight of 313.38 g/mol, XLogP of 0.68, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1,1-dioxo-4-(6-propan-2-ylpyrimidin-4-yl)-1,4-thiazinan-3-yl]acetic acid is sourced from PubChem (CID 80515256), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).