(1,1-dioxo-1,4-thiazinan-4-yl)-(2-propan-2-ylpyrimidin-5-yl)methanone

C12H17N3O3S — CID 74246919

IUPAC(1,1-dioxo-1,4-thiazinan-4-yl)-(2-propan-2-ylpyrimidin-5-yl)methanone
SMILESCC(C)c1ncc(C(=O)N2CCS(=O)(=O)CC2)cn1
InChIInChI=1S/C12H17N3O3S/c1-9(2)11-13-7-10(8-14-11)12(16)15-3-5-19(17,18)6-4-15/h7-9H,3-6H2,1-2H3
InChIKeySHKXRESVGJAQHL-UHFFFAOYSA-N
MW283.35 g/mol
LogP0.47
Rot. Bonds2

About (1,1-dioxo-1,4-thiazinan-4-yl)-(2-propan-2-ylpyrimidin-5-yl)methanone

(1,1-dioxo-1,4-thiazinan-4-yl)-(2-propan-2-ylpyrimidin-5-yl)methanone (PubChem CID 74246919) has the molecular formula C12H17N3O3S and a molecular weight of 283.35 g/mol. Its IUPAC name is (1,1-dioxo-1,4-thiazinan-4-yl)-(2-propan-2-ylpyrimidin-5-yl)methanone.

Molecular Properties

Compound Name(1,1-dioxo-1,4-thiazinan-4-yl)-(2-propan-2-ylpyrimidin-5-yl)methanone
PubChem CID74246919
Molecular FormulaC12H17N3O3S
Molecular Weight283.35 g/mol
Exact Mass283.10
IUPAC Name(1,1-dioxo-1,4-thiazinan-4-yl)-(2-propan-2-ylpyrimidin-5-yl)methanone
SMILESCC(C)c1ncc(C(=O)N2CCS(=O)(=O)CC2)cn1
InChIInChI=1S/C12H17N3O3S/c1-9(2)11-13-7-10(8-14-11)12(16)15-3-5-19(17,18)6-4-15/h7-9H,3-6H2,1-2H3
InChIKeySHKXRESVGJAQHL-UHFFFAOYSA-N
XLogP0.47
TPSA80.23 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.35
LogP ≤ 50.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (1,1-dioxo-1,4-thiazinan-4-yl)-(2-propan-2-ylpyrimidin-5-yl)methanone?
The IUPAC name of (1,1-dioxo-1,4-thiazinan-4-yl)-(2-propan-2-ylpyrimidin-5-yl)methanone (CID 74246919) is (1,1-dioxo-1,4-thiazinan-4-yl)-(2-propan-2-ylpyrimidin-5-yl)methanone.
What is the SMILES notation for (1,1-dioxo-1,4-thiazinan-4-yl)-(2-propan-2-ylpyrimidin-5-yl)methanone?
The canonical SMILES for (1,1-dioxo-1,4-thiazinan-4-yl)-(2-propan-2-ylpyrimidin-5-yl)methanone is CC(C)c1ncc(C(=O)N2CCS(=O)(=O)CC2)cn1.
What is the InChIKey of (1,1-dioxo-1,4-thiazinan-4-yl)-(2-propan-2-ylpyrimidin-5-yl)methanone?
The InChIKey is SHKXRESVGJAQHL-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17N3O3S/c1-9(2)11-13-7-10(8-14-11)12(16)15-3-5-19(17,18)6-4-15/h7-9H,3-6H2,1-2H3.
What are the key properties of (1,1-dioxo-1,4-thiazinan-4-yl)-(2-propan-2-ylpyrimidin-5-yl)methanone?
(1,1-dioxo-1,4-thiazinan-4-yl)-(2-propan-2-ylpyrimidin-5-yl)methanone has a molecular weight of 283.35 g/mol, XLogP of 0.47, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1,1-dioxo-1,4-thiazinan-4-yl)-(2-propan-2-ylpyrimidin-5-yl)methanone is sourced from PubChem (CID 74246919), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).