4-(5-bromo-4-methoxypyrimidin-2-yl)-1,4-thiazinane 1,1-dioxide

C9H12BrN3O3S — CID 103745953

IUPAC4-(5-bromo-4-methoxypyrimidin-2-yl)-1,4-thiazinane 1,1-dioxide
SMILESCOc1nc(N2CCS(=O)(=O)CC2)ncc1Br
InChIInChI=1S/C9H12BrN3O3S/c1-16-8-7(10)6-11-9(12-8)13-2-4-17(14,15)5-3-13/h6H,2-5H2,1H3
InChIKeyLERWQIOCJHFQTN-UHFFFAOYSA-N
MW322.18 g/mol
LogP0.48
Rot. Bonds2

About 4-(5-bromo-4-methoxypyrimidin-2-yl)-1,4-thiazinane 1,1-dioxide

4-(5-bromo-4-methoxypyrimidin-2-yl)-1,4-thiazinane 1,1-dioxide (PubChem CID 103745953) has the molecular formula C9H12BrN3O3S and a molecular weight of 322.18 g/mol. Its IUPAC name is 4-(5-bromo-4-methoxypyrimidin-2-yl)-1,4-thiazinane 1,1-dioxide.

Molecular Properties

Compound Name4-(5-bromo-4-methoxypyrimidin-2-yl)-1,4-thiazinane 1,1-dioxide
PubChem CID103745953
Molecular FormulaC9H12BrN3O3S
Molecular Weight322.18 g/mol
Exact Mass320.98
IUPAC Name4-(5-bromo-4-methoxypyrimidin-2-yl)-1,4-thiazinane 1,1-dioxide
SMILESCOc1nc(N2CCS(=O)(=O)CC2)ncc1Br
InChIInChI=1S/C9H12BrN3O3S/c1-16-8-7(10)6-11-9(12-8)13-2-4-17(14,15)5-3-13/h6H,2-5H2,1H3
InChIKeyLERWQIOCJHFQTN-UHFFFAOYSA-N
XLogP0.48
TPSA72.39 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.18
LogP ≤ 50.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

5-bromo-4-methoxy-2-pyrrolidin-1-ylpyrimidine
CID 103726579
3-(5-bromo-4-methoxypyrimidin-2-yl)-3-azaspiro[5.5]undecane
CID 106998896
5-bromo-4-methoxy-2-(4-propan-2-ylpiperidin-1-yl)pyrimidine
CID 103746059
[1-(5-bromo-4-methoxypyrimidin-2-yl)piperidin-4-yl]methanol
CID 103726655
ethyl 4-(5-bromo-4-methoxypyrimidin-2-yl)piperazine-1-carboxylate
CID 103726594
5-bromo-4-methoxy-2-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]pyrimidine
CID 103738856
4-(5-bromo-4-methoxypyrimidin-2-yl)piperazin-2-one
CID 103726622
1-(5-bromo-4-methoxypyrimidin-2-yl)-N,N-dimethylpiperidine-4-carboxamide
CID 171690356
(2R,6S)-4-(5-bromo-4-methoxypyrimidin-2-yl)-2,6-dimethylmorpholine
CID 69088090
2-(5-bromo-4-methoxypyrimidin-2-yl)-1,3-dihydroisoindole
CID 113253600
5-bromo-2-(3,4-dimethylpiperidin-1-yl)-4-methoxypyrimidine
CID 103878203
2-[1-(5-bromo-4-methoxypyrimidin-2-yl)piperidin-4-yl]ethanamine
CID 106998160

Frequently Asked Questions

What is the IUPAC name of 4-(5-bromo-4-methoxypyrimidin-2-yl)-1,4-thiazinane 1,1-dioxide?
The IUPAC name of 4-(5-bromo-4-methoxypyrimidin-2-yl)-1,4-thiazinane 1,1-dioxide (CID 103745953) is 4-(5-bromo-4-methoxypyrimidin-2-yl)-1,4-thiazinane 1,1-dioxide.
What is the SMILES notation for 4-(5-bromo-4-methoxypyrimidin-2-yl)-1,4-thiazinane 1,1-dioxide?
The canonical SMILES for 4-(5-bromo-4-methoxypyrimidin-2-yl)-1,4-thiazinane 1,1-dioxide is COc1nc(N2CCS(=O)(=O)CC2)ncc1Br.
What is the InChIKey of 4-(5-bromo-4-methoxypyrimidin-2-yl)-1,4-thiazinane 1,1-dioxide?
The InChIKey is LERWQIOCJHFQTN-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12BrN3O3S/c1-16-8-7(10)6-11-9(12-8)13-2-4-17(14,15)5-3-13/h6H,2-5H2,1H3.
What are the key properties of 4-(5-bromo-4-methoxypyrimidin-2-yl)-1,4-thiazinane 1,1-dioxide?
4-(5-bromo-4-methoxypyrimidin-2-yl)-1,4-thiazinane 1,1-dioxide has a molecular weight of 322.18 g/mol, XLogP of 0.48, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(5-bromo-4-methoxypyrimidin-2-yl)-1,4-thiazinane 1,1-dioxide is sourced from PubChem (CID 103745953), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).