5-bromo-4-(1,1-dioxo-1,4-thiazinan-4-yl)pyrimidin-2-amine

C8H11BrN4O2S — CID 80792235

IUPAC5-bromo-4-(1,1-dioxo-1,4-thiazinan-4-yl)pyrimidin-2-amine
SMILESNc1ncc(Br)c(N2CCS(=O)(=O)CC2)n1
InChIInChI=1S/C8H11BrN4O2S/c9-6-5-11-8(10)12-7(6)13-1-3-16(14,15)4-2-13/h5H,1-4H2,(H2,10,11,12)
InChIKeyJTCGQYCEWDQTHH-UHFFFAOYSA-N
MW307.17 g/mol
LogP0.06
Rot. Bonds1

About 5-bromo-4-(1,1-dioxo-1,4-thiazinan-4-yl)pyrimidin-2-amine

5-bromo-4-(1,1-dioxo-1,4-thiazinan-4-yl)pyrimidin-2-amine (PubChem CID 80792235) has the molecular formula C8H11BrN4O2S and a molecular weight of 307.17 g/mol. Its IUPAC name is 5-bromo-4-(1,1-dioxo-1,4-thiazinan-4-yl)pyrimidin-2-amine.

Molecular Properties

Compound Name5-bromo-4-(1,1-dioxo-1,4-thiazinan-4-yl)pyrimidin-2-amine
PubChem CID80792235
Molecular FormulaC8H11BrN4O2S
Molecular Weight307.17 g/mol
Exact Mass305.98
IUPAC Name5-bromo-4-(1,1-dioxo-1,4-thiazinan-4-yl)pyrimidin-2-amine
SMILESNc1ncc(Br)c(N2CCS(=O)(=O)CC2)n1
InChIInChI=1S/C8H11BrN4O2S/c9-6-5-11-8(10)12-7(6)13-1-3-16(14,15)4-2-13/h5H,1-4H2,(H2,10,11,12)
InChIKeyJTCGQYCEWDQTHH-UHFFFAOYSA-N
XLogP0.06
TPSA89.18 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.17
LogP ≤ 50.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 5-bromo-4-(1,1-dioxo-1,4-thiazinan-4-yl)pyrimidin-2-amine?
The IUPAC name of 5-bromo-4-(1,1-dioxo-1,4-thiazinan-4-yl)pyrimidin-2-amine (CID 80792235) is 5-bromo-4-(1,1-dioxo-1,4-thiazinan-4-yl)pyrimidin-2-amine.
What is the SMILES notation for 5-bromo-4-(1,1-dioxo-1,4-thiazinan-4-yl)pyrimidin-2-amine?
The canonical SMILES for 5-bromo-4-(1,1-dioxo-1,4-thiazinan-4-yl)pyrimidin-2-amine is Nc1ncc(Br)c(N2CCS(=O)(=O)CC2)n1.
What is the InChIKey of 5-bromo-4-(1,1-dioxo-1,4-thiazinan-4-yl)pyrimidin-2-amine?
The InChIKey is JTCGQYCEWDQTHH-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H11BrN4O2S/c9-6-5-11-8(10)12-7(6)13-1-3-16(14,15)4-2-13/h5H,1-4H2,(H2,10,11,12).
What are the key properties of 5-bromo-4-(1,1-dioxo-1,4-thiazinan-4-yl)pyrimidin-2-amine?
5-bromo-4-(1,1-dioxo-1,4-thiazinan-4-yl)pyrimidin-2-amine has a molecular weight of 307.17 g/mol, XLogP of 0.06, 1 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-4-(1,1-dioxo-1,4-thiazinan-4-yl)pyrimidin-2-amine is sourced from PubChem (CID 80792235), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).