5-bromo-4-(1,1-dioxo-1,4-thiazinan-4-yl)-1H-pyrimidin-6-one

C8H10BrN3O3S — CID 136957518

IUPAC5-bromo-4-(1,1-dioxo-1,4-thiazinan-4-yl)-1H-pyrimidin-6-one
SMILESO=c1[nH]cnc(N2CCS(=O)(=O)CC2)c1Br
InChIInChI=1S/C8H10BrN3O3S/c9-6-7(10-5-11-8(6)13)12-1-3-16(14,15)4-2-12/h5H,1-4H2,(H,10,11,13)
InChIKeyZLOYBABRPIGFNI-UHFFFAOYSA-N
MW308.16 g/mol
LogP-0.23
Rot. Bonds1

About 5-bromo-4-(1,1-dioxo-1,4-thiazinan-4-yl)-1H-pyrimidin-6-one

5-bromo-4-(1,1-dioxo-1,4-thiazinan-4-yl)-1H-pyrimidin-6-one (PubChem CID 136957518) has the molecular formula C8H10BrN3O3S and a molecular weight of 308.16 g/mol. Its IUPAC name is 5-bromo-4-(1,1-dioxo-1,4-thiazinan-4-yl)-1H-pyrimidin-6-one.

Molecular Properties

Compound Name5-bromo-4-(1,1-dioxo-1,4-thiazinan-4-yl)-1H-pyrimidin-6-one
PubChem CID136957518
Molecular FormulaC8H10BrN3O3S
Molecular Weight308.16 g/mol
Exact Mass306.96
IUPAC Name5-bromo-4-(1,1-dioxo-1,4-thiazinan-4-yl)-1H-pyrimidin-6-one
SMILESO=c1[nH]cnc(N2CCS(=O)(=O)CC2)c1Br
InChIInChI=1S/C8H10BrN3O3S/c9-6-7(10-5-11-8(6)13)12-1-3-16(14,15)4-2-12/h5H,1-4H2,(H,10,11,13)
InChIKeyZLOYBABRPIGFNI-UHFFFAOYSA-N
XLogP-0.23
TPSA83.13 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.16
LogP ≤ 5-0.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

5-bromo-4-(1,1-dioxo-1,4-thiazepan-4-yl)-1H-pyrimidin-6-one
CID 136733803
5-bromo-4-(2-ethylsulfonylethylamino)-1H-pyrimidin-6-one
CID 136750489
5-bromo-4-(3-methyl-1,1-dioxo-1,4-thiazinan-4-yl)-1H-pyrimidin-6-one
CID 136865941
5-bromo-4-(2-thiomorpholin-4-ylethylamino)-1H-pyrimidin-6-one
CID 136876842
5-bromo-4-(2-methylsulfonylethylamino)-1H-pyrimidin-6-one
CID 136956192
5-bromo-4-(3-methylsulfonylpropylamino)-1H-pyrimidin-6-one
CID 136956238
5-bromo-4-[(1,1-dioxothian-3-yl)amino]-1H-pyrimidin-6-one
CID 136956663
5-bromo-4-(1-methylsulfonylpropan-2-ylamino)-1H-pyrimidin-6-one
CID 136956738
5-bromo-4-[(2-methyl-2-methylsulfonylpropyl)amino]-1H-pyrimidin-6-one
CID 136956917
5-bromo-4-[(1-oxothian-4-yl)amino]-1H-pyrimidin-6-one
CID 136957192
5-bromo-4-(2-ethylsulfinylethylamino)-1H-pyrimidin-6-one
CID 136957264
4-(1,1-dioxo-1,4-thiazinan-4-yl)-5-iodo-1H-pyrimidin-6-one
CID 136957516

Frequently Asked Questions

What is the IUPAC name of 5-bromo-4-(1,1-dioxo-1,4-thiazinan-4-yl)-1H-pyrimidin-6-one?
The IUPAC name of 5-bromo-4-(1,1-dioxo-1,4-thiazinan-4-yl)-1H-pyrimidin-6-one (CID 136957518) is 5-bromo-4-(1,1-dioxo-1,4-thiazinan-4-yl)-1H-pyrimidin-6-one.
What is the SMILES notation for 5-bromo-4-(1,1-dioxo-1,4-thiazinan-4-yl)-1H-pyrimidin-6-one?
The canonical SMILES for 5-bromo-4-(1,1-dioxo-1,4-thiazinan-4-yl)-1H-pyrimidin-6-one is O=c1[nH]cnc(N2CCS(=O)(=O)CC2)c1Br.
What is the InChIKey of 5-bromo-4-(1,1-dioxo-1,4-thiazinan-4-yl)-1H-pyrimidin-6-one?
The InChIKey is ZLOYBABRPIGFNI-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H10BrN3O3S/c9-6-7(10-5-11-8(6)13)12-1-3-16(14,15)4-2-12/h5H,1-4H2,(H,10,11,13).
What are the key properties of 5-bromo-4-(1,1-dioxo-1,4-thiazinan-4-yl)-1H-pyrimidin-6-one?
5-bromo-4-(1,1-dioxo-1,4-thiazinan-4-yl)-1H-pyrimidin-6-one has a molecular weight of 308.16 g/mol, XLogP of -0.23, 1 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-4-(1,1-dioxo-1,4-thiazinan-4-yl)-1H-pyrimidin-6-one is sourced from PubChem (CID 136957518), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).