5-bromo-2-(1,1-dioxothiolan-3-yl)-N-methyl-6-propylpyrimidin-4-amine

C12H18BrN3O2S — CID 115337260

IUPAC5-bromo-2-(1,1-dioxothiolan-3-yl)-N-methyl-6-propylpyrimidin-4-amine
SMILESCCCc1nc(C2CCS(=O)(=O)C2)nc(NC)c1Br
InChIInChI=1S/C12H18BrN3O2S/c1-3-4-9-10(13)12(14-2)16-11(15-9)8-5-6-19(17,18)7-8/h8H,3-7H2,1-2H3,(H,14,15,16)
InChIKeyCUEVLRAAJXTONF-UHFFFAOYSA-N
MW348.27 g/mol
LogP2.14
Rot. Bonds4

About 5-bromo-2-(1,1-dioxothiolan-3-yl)-N-methyl-6-propylpyrimidin-4-amine

5-bromo-2-(1,1-dioxothiolan-3-yl)-N-methyl-6-propylpyrimidin-4-amine (PubChem CID 115337260) has the molecular formula C12H18BrN3O2S and a molecular weight of 348.27 g/mol. Its IUPAC name is 5-bromo-2-(1,1-dioxothiolan-3-yl)-N-methyl-6-propylpyrimidin-4-amine.

Molecular Properties

Compound Name5-bromo-2-(1,1-dioxothiolan-3-yl)-N-methyl-6-propylpyrimidin-4-amine
PubChem CID115337260
Molecular FormulaC12H18BrN3O2S
Molecular Weight348.27 g/mol
Exact Mass347.03
IUPAC Name5-bromo-2-(1,1-dioxothiolan-3-yl)-N-methyl-6-propylpyrimidin-4-amine
SMILESCCCc1nc(C2CCS(=O)(=O)C2)nc(NC)c1Br
InChIInChI=1S/C12H18BrN3O2S/c1-3-4-9-10(13)12(14-2)16-11(15-9)8-5-6-19(17,18)7-8/h8H,3-7H2,1-2H3,(H,14,15,16)
InChIKeyCUEVLRAAJXTONF-UHFFFAOYSA-N
XLogP2.14
TPSA71.95 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.27
LogP ≤ 52.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

3-(4-chloro-5-iodo-6-propylpyrimidin-2-yl)thiolane 1,1-dioxide
CID 115336183
2-(1,1-dioxothiolan-3-yl)-5-iodo-6-propylpyrimidin-4-amine
CID 113289855
5-bromo-2-(1,1-dioxothiolan-3-yl)-6-methyl-N-propylpyrimidin-4-amine
CID 115337254
2-(1,1-dioxothiolan-3-yl)-N-methyl-6-propylpyrimidin-4-amine
CID 115337211
3-(5-bromo-4-chloro-6-ethylpyrimidin-2-yl)thiolane 1,1-dioxide
CID 115336186
5-bromo-2-cyclooctyl-N-ethyl-6-propylpyrimidin-4-amine
CID 80610588
5-bromo-N-ethyl-2-(3-methylcyclopentyl)-6-propylpyrimidin-4-amine
CID 66305161
5-bromo-2-ethyl-N-methyl-6-propylpyrimidin-4-amine
CID 66306541
2-(1,1-dioxothiolan-3-yl)-N-propyl-5,6,7,8-tetrahydroquinazolin-4-amine
CID 115337222
2-[2-(1,1-dioxothiolan-3-yl)-4,6-dimethylpyrimidin-5-yl]ethanamine
CID 113289879
5-bromo-2-(methoxymethyl)-N-methyl-6-propylpyrimidin-4-amine
CID 66307745
5-bromo-2-cyclooctyl-6-(methoxymethyl)-N-methylpyrimidin-4-amine
CID 80609914

Frequently Asked Questions

What is the IUPAC name of 5-bromo-2-(1,1-dioxothiolan-3-yl)-N-methyl-6-propylpyrimidin-4-amine?
The IUPAC name of 5-bromo-2-(1,1-dioxothiolan-3-yl)-N-methyl-6-propylpyrimidin-4-amine (CID 115337260) is 5-bromo-2-(1,1-dioxothiolan-3-yl)-N-methyl-6-propylpyrimidin-4-amine.
What is the SMILES notation for 5-bromo-2-(1,1-dioxothiolan-3-yl)-N-methyl-6-propylpyrimidin-4-amine?
The canonical SMILES for 5-bromo-2-(1,1-dioxothiolan-3-yl)-N-methyl-6-propylpyrimidin-4-amine is CCCc1nc(C2CCS(=O)(=O)C2)nc(NC)c1Br.
What is the InChIKey of 5-bromo-2-(1,1-dioxothiolan-3-yl)-N-methyl-6-propylpyrimidin-4-amine?
The InChIKey is CUEVLRAAJXTONF-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18BrN3O2S/c1-3-4-9-10(13)12(14-2)16-11(15-9)8-5-6-19(17,18)7-8/h8H,3-7H2,1-2H3,(H,14,15,16).
What are the key properties of 5-bromo-2-(1,1-dioxothiolan-3-yl)-N-methyl-6-propylpyrimidin-4-amine?
5-bromo-2-(1,1-dioxothiolan-3-yl)-N-methyl-6-propylpyrimidin-4-amine has a molecular weight of 348.27 g/mol, XLogP of 2.14, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-2-(1,1-dioxothiolan-3-yl)-N-methyl-6-propylpyrimidin-4-amine is sourced from PubChem (CID 115337260), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).