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

C12H19N3O2S — CID 115337211

IUPAC2-(1,1-dioxothiolan-3-yl)-N-methyl-6-propylpyrimidin-4-amine
SMILESCCCc1cc(NC)nc(C2CCS(=O)(=O)C2)n1
InChIInChI=1S/C12H19N3O2S/c1-3-4-10-7-11(13-2)15-12(14-10)9-5-6-18(16,17)8-9/h7,9H,3-6,8H2,1-2H3,(H,13,14,15)
InChIKeyKHCLKWSBDXAXDX-UHFFFAOYSA-N
MW269.37 g/mol
LogP1.37
Rot. Bonds4

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

2-(1,1-dioxothiolan-3-yl)-N-methyl-6-propylpyrimidin-4-amine (PubChem CID 115337211) has the molecular formula C12H19N3O2S and a molecular weight of 269.37 g/mol. Its IUPAC name is 2-(1,1-dioxothiolan-3-yl)-N-methyl-6-propylpyrimidin-4-amine.

Molecular Properties

Compound Name2-(1,1-dioxothiolan-3-yl)-N-methyl-6-propylpyrimidin-4-amine
PubChem CID115337211
Molecular FormulaC12H19N3O2S
Molecular Weight269.37 g/mol
Exact Mass269.12
IUPAC Name2-(1,1-dioxothiolan-3-yl)-N-methyl-6-propylpyrimidin-4-amine
SMILESCCCc1cc(NC)nc(C2CCS(=O)(=O)C2)n1
InChIInChI=1S/C12H19N3O2S/c1-3-4-10-7-11(13-2)15-12(14-10)9-5-6-18(16,17)8-9/h7,9H,3-6,8H2,1-2H3,(H,13,14,15)
InChIKeyKHCLKWSBDXAXDX-UHFFFAOYSA-N
XLogP1.37
TPSA71.95 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.37
LogP ≤ 51.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-(1,1-dioxothiolan-3-yl)-N-methyl-6-propylpyrimidin-4-amine?
The IUPAC name of 2-(1,1-dioxothiolan-3-yl)-N-methyl-6-propylpyrimidin-4-amine (CID 115337211) is 2-(1,1-dioxothiolan-3-yl)-N-methyl-6-propylpyrimidin-4-amine.
What is the SMILES notation for 2-(1,1-dioxothiolan-3-yl)-N-methyl-6-propylpyrimidin-4-amine?
The canonical SMILES for 2-(1,1-dioxothiolan-3-yl)-N-methyl-6-propylpyrimidin-4-amine is CCCc1cc(NC)nc(C2CCS(=O)(=O)C2)n1.
What is the InChIKey of 2-(1,1-dioxothiolan-3-yl)-N-methyl-6-propylpyrimidin-4-amine?
The InChIKey is KHCLKWSBDXAXDX-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19N3O2S/c1-3-4-10-7-11(13-2)15-12(14-10)9-5-6-18(16,17)8-9/h7,9H,3-6,8H2,1-2H3,(H,13,14,15).
What are the key properties of 2-(1,1-dioxothiolan-3-yl)-N-methyl-6-propylpyrimidin-4-amine?
2-(1,1-dioxothiolan-3-yl)-N-methyl-6-propylpyrimidin-4-amine has a molecular weight of 269.37 g/mol, XLogP of 1.37, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1,1-dioxothiolan-3-yl)-N-methyl-6-propylpyrimidin-4-amine is sourced from PubChem (CID 115337211), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).