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

C12H18BrN3O2S — CID 115337254

IUPAC5-bromo-2-(1,1-dioxothiolan-3-yl)-6-methyl-N-propylpyrimidin-4-amine
SMILESCCCNc1nc(C2CCS(=O)(=O)C2)nc(C)c1Br
InChIInChI=1S/C12H18BrN3O2S/c1-3-5-14-12-10(13)8(2)15-11(16-12)9-4-6-19(17,18)7-9/h9H,3-7H2,1-2H3,(H,14,15,16)
InChIKeyULYNAXOSJQUYSW-UHFFFAOYSA-N
MW348.27 g/mol
LogP2.27
Rot. Bonds4

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

5-bromo-2-(1,1-dioxothiolan-3-yl)-6-methyl-N-propylpyrimidin-4-amine (PubChem CID 115337254) 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)-6-methyl-N-propylpyrimidin-4-amine.

Molecular Properties

Compound Name5-bromo-2-(1,1-dioxothiolan-3-yl)-6-methyl-N-propylpyrimidin-4-amine
PubChem CID115337254
Molecular FormulaC12H18BrN3O2S
Molecular Weight348.27 g/mol
Exact Mass347.03
IUPAC Name5-bromo-2-(1,1-dioxothiolan-3-yl)-6-methyl-N-propylpyrimidin-4-amine
SMILESCCCNc1nc(C2CCS(=O)(=O)C2)nc(C)c1Br
InChIInChI=1S/C12H18BrN3O2S/c1-3-5-14-12-10(13)8(2)15-11(16-12)9-4-6-19(17,18)7-9/h9H,3-7H2,1-2H3,(H,14,15,16)
InChIKeyULYNAXOSJQUYSW-UHFFFAOYSA-N
XLogP2.27
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 ≤ 52.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 5-bromo-2-(1,1-dioxothiolan-3-yl)-6-methyl-N-propylpyrimidin-4-amine?
The IUPAC name of 5-bromo-2-(1,1-dioxothiolan-3-yl)-6-methyl-N-propylpyrimidin-4-amine (CID 115337254) is 5-bromo-2-(1,1-dioxothiolan-3-yl)-6-methyl-N-propylpyrimidin-4-amine.
What is the SMILES notation for 5-bromo-2-(1,1-dioxothiolan-3-yl)-6-methyl-N-propylpyrimidin-4-amine?
The canonical SMILES for 5-bromo-2-(1,1-dioxothiolan-3-yl)-6-methyl-N-propylpyrimidin-4-amine is CCCNc1nc(C2CCS(=O)(=O)C2)nc(C)c1Br.
What is the InChIKey of 5-bromo-2-(1,1-dioxothiolan-3-yl)-6-methyl-N-propylpyrimidin-4-amine?
The InChIKey is ULYNAXOSJQUYSW-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18BrN3O2S/c1-3-5-14-12-10(13)8(2)15-11(16-12)9-4-6-19(17,18)7-9/h9H,3-7H2,1-2H3,(H,14,15,16).
What are the key properties of 5-bromo-2-(1,1-dioxothiolan-3-yl)-6-methyl-N-propylpyrimidin-4-amine?
5-bromo-2-(1,1-dioxothiolan-3-yl)-6-methyl-N-propylpyrimidin-4-amine has a molecular weight of 348.27 g/mol, XLogP of 2.27, 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)-6-methyl-N-propylpyrimidin-4-amine is sourced from PubChem (CID 115337254), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).