5-chloro-4-(3-methyl-1,1-dioxo-1,4-thiazinan-4-yl)-1H-pyrimidin-6-one

C9H12ClN3O3S — CID 136865943

IUPAC5-chloro-4-(3-methyl-1,1-dioxo-1,4-thiazinan-4-yl)-1H-pyrimidin-6-one
SMILESCC1CS(=O)(=O)CCN1c1nc[nH]c(=O)c1Cl
InChIInChI=1S/C9H12ClN3O3S/c1-6-4-17(15,16)3-2-13(6)8-7(10)9(14)12-5-11-8/h5-6H,2-4H2,1H3,(H,11,12,14)
InChIKeyOXQMZRZIUMDUNC-UHFFFAOYSA-N
MW277.73 g/mol
LogP0.05
Rot. Bonds1

About 5-chloro-4-(3-methyl-1,1-dioxo-1,4-thiazinan-4-yl)-1H-pyrimidin-6-one

5-chloro-4-(3-methyl-1,1-dioxo-1,4-thiazinan-4-yl)-1H-pyrimidin-6-one (PubChem CID 136865943) has the molecular formula C9H12ClN3O3S and a molecular weight of 277.73 g/mol. Its IUPAC name is 5-chloro-4-(3-methyl-1,1-dioxo-1,4-thiazinan-4-yl)-1H-pyrimidin-6-one.

Molecular Properties

Compound Name5-chloro-4-(3-methyl-1,1-dioxo-1,4-thiazinan-4-yl)-1H-pyrimidin-6-one
PubChem CID136865943
Molecular FormulaC9H12ClN3O3S
Molecular Weight277.73 g/mol
Exact Mass277.03
IUPAC Name5-chloro-4-(3-methyl-1,1-dioxo-1,4-thiazinan-4-yl)-1H-pyrimidin-6-one
SMILESCC1CS(=O)(=O)CCN1c1nc[nH]c(=O)c1Cl
InChIInChI=1S/C9H12ClN3O3S/c1-6-4-17(15,16)3-2-13(6)8-7(10)9(14)12-5-11-8/h5-6H,2-4H2,1H3,(H,11,12,14)
InChIKeyOXQMZRZIUMDUNC-UHFFFAOYSA-N
XLogP0.05
TPSA83.13 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.73
LogP ≤ 50.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 5-chloro-4-(3-methyl-1,1-dioxo-1,4-thiazinan-4-yl)-1H-pyrimidin-6-one?
The IUPAC name of 5-chloro-4-(3-methyl-1,1-dioxo-1,4-thiazinan-4-yl)-1H-pyrimidin-6-one (CID 136865943) is 5-chloro-4-(3-methyl-1,1-dioxo-1,4-thiazinan-4-yl)-1H-pyrimidin-6-one.
What is the SMILES notation for 5-chloro-4-(3-methyl-1,1-dioxo-1,4-thiazinan-4-yl)-1H-pyrimidin-6-one?
The canonical SMILES for 5-chloro-4-(3-methyl-1,1-dioxo-1,4-thiazinan-4-yl)-1H-pyrimidin-6-one is CC1CS(=O)(=O)CCN1c1nc[nH]c(=O)c1Cl.
What is the InChIKey of 5-chloro-4-(3-methyl-1,1-dioxo-1,4-thiazinan-4-yl)-1H-pyrimidin-6-one?
The InChIKey is OXQMZRZIUMDUNC-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12ClN3O3S/c1-6-4-17(15,16)3-2-13(6)8-7(10)9(14)12-5-11-8/h5-6H,2-4H2,1H3,(H,11,12,14).
What are the key properties of 5-chloro-4-(3-methyl-1,1-dioxo-1,4-thiazinan-4-yl)-1H-pyrimidin-6-one?
5-chloro-4-(3-methyl-1,1-dioxo-1,4-thiazinan-4-yl)-1H-pyrimidin-6-one has a molecular weight of 277.73 g/mol, XLogP of 0.05, 1 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-4-(3-methyl-1,1-dioxo-1,4-thiazinan-4-yl)-1H-pyrimidin-6-one is sourced from PubChem (CID 136865943), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).