N-[[2-(1,1-dioxo-1,4-thiazinan-4-yl)-4-methylpyrimidin-5-yl]methyl]propan-1-amine

C13H22N4O2S — CID 83185621

IUPACN-[[2-(1,1-dioxo-1,4-thiazinan-4-yl)-4-methylpyrimidin-5-yl]methyl]propan-1-amine
SMILESCCCNCc1cnc(N2CCS(=O)(=O)CC2)nc1C
InChIInChI=1S/C13H22N4O2S/c1-3-4-14-9-12-10-15-13(16-11(12)2)17-5-7-20(18,19)8-6-17/h10,14H,3-9H2,1-2H3
InChIKeyLXBJSMKCJOMNBW-UHFFFAOYSA-N
MW298.41 g/mol
LogP0.52
Rot. Bonds5

About N-[[2-(1,1-dioxo-1,4-thiazinan-4-yl)-4-methylpyrimidin-5-yl]methyl]propan-1-amine

N-[[2-(1,1-dioxo-1,4-thiazinan-4-yl)-4-methylpyrimidin-5-yl]methyl]propan-1-amine (PubChem CID 83185621) has the molecular formula C13H22N4O2S and a molecular weight of 298.41 g/mol. Its IUPAC name is N-[[2-(1,1-dioxo-1,4-thiazinan-4-yl)-4-methylpyrimidin-5-yl]methyl]propan-1-amine.

Molecular Properties

Compound NameN-[[2-(1,1-dioxo-1,4-thiazinan-4-yl)-4-methylpyrimidin-5-yl]methyl]propan-1-amine
PubChem CID83185621
Molecular FormulaC13H22N4O2S
Molecular Weight298.41 g/mol
Exact Mass298.15
IUPAC NameN-[[2-(1,1-dioxo-1,4-thiazinan-4-yl)-4-methylpyrimidin-5-yl]methyl]propan-1-amine
SMILESCCCNCc1cnc(N2CCS(=O)(=O)CC2)nc1C
InChIInChI=1S/C13H22N4O2S/c1-3-4-14-9-12-10-15-13(16-11(12)2)17-5-7-20(18,19)8-6-17/h10,14H,3-9H2,1-2H3
InChIKeyLXBJSMKCJOMNBW-UHFFFAOYSA-N
XLogP0.52
TPSA75.19 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.41
LogP ≤ 50.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[[2-(1,1-dioxo-1,4-thiazinan-4-yl)-4-methylpyrimidin-5-yl]methyl]propan-1-amine?
The IUPAC name of N-[[2-(1,1-dioxo-1,4-thiazinan-4-yl)-4-methylpyrimidin-5-yl]methyl]propan-1-amine (CID 83185621) is N-[[2-(1,1-dioxo-1,4-thiazinan-4-yl)-4-methylpyrimidin-5-yl]methyl]propan-1-amine.
What is the SMILES notation for N-[[2-(1,1-dioxo-1,4-thiazinan-4-yl)-4-methylpyrimidin-5-yl]methyl]propan-1-amine?
The canonical SMILES for N-[[2-(1,1-dioxo-1,4-thiazinan-4-yl)-4-methylpyrimidin-5-yl]methyl]propan-1-amine is CCCNCc1cnc(N2CCS(=O)(=O)CC2)nc1C.
What is the InChIKey of N-[[2-(1,1-dioxo-1,4-thiazinan-4-yl)-4-methylpyrimidin-5-yl]methyl]propan-1-amine?
The InChIKey is LXBJSMKCJOMNBW-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H22N4O2S/c1-3-4-14-9-12-10-15-13(16-11(12)2)17-5-7-20(18,19)8-6-17/h10,14H,3-9H2,1-2H3.
What are the key properties of N-[[2-(1,1-dioxo-1,4-thiazinan-4-yl)-4-methylpyrimidin-5-yl]methyl]propan-1-amine?
N-[[2-(1,1-dioxo-1,4-thiazinan-4-yl)-4-methylpyrimidin-5-yl]methyl]propan-1-amine has a molecular weight of 298.41 g/mol, XLogP of 0.52, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[2-(1,1-dioxo-1,4-thiazinan-4-yl)-4-methylpyrimidin-5-yl]methyl]propan-1-amine is sourced from PubChem (CID 83185621), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).