N-(1,1-dioxothian-3-yl)-6-propan-2-ylpyrimidin-4-amine

C12H19N3O2S — CID 63922778

IUPACN-(1,1-dioxothian-3-yl)-6-propan-2-ylpyrimidin-4-amine
SMILESCC(C)c1cc(NC2CCCS(=O)(=O)C2)ncn1
InChIInChI=1S/C12H19N3O2S/c1-9(2)11-6-12(14-8-13-11)15-10-4-3-5-18(16,17)7-10/h6,8-10H,3-5,7H2,1-2H3,(H,13,14,15)
InChIKeyYHAZQYIQXWZAGQ-UHFFFAOYSA-N
MW269.37 g/mol
LogP1.59
Rot. Bonds3

About N-(1,1-dioxothian-3-yl)-6-propan-2-ylpyrimidin-4-amine

N-(1,1-dioxothian-3-yl)-6-propan-2-ylpyrimidin-4-amine (PubChem CID 63922778) has the molecular formula C12H19N3O2S and a molecular weight of 269.37 g/mol. Its IUPAC name is N-(1,1-dioxothian-3-yl)-6-propan-2-ylpyrimidin-4-amine.

Molecular Properties

Compound NameN-(1,1-dioxothian-3-yl)-6-propan-2-ylpyrimidin-4-amine
PubChem CID63922778
Molecular FormulaC12H19N3O2S
Molecular Weight269.37 g/mol
Exact Mass269.12
IUPAC NameN-(1,1-dioxothian-3-yl)-6-propan-2-ylpyrimidin-4-amine
SMILESCC(C)c1cc(NC2CCCS(=O)(=O)C2)ncn1
InChIInChI=1S/C12H19N3O2S/c1-9(2)11-6-12(14-8-13-11)15-10-4-3-5-18(16,17)7-10/h6,8-10H,3-5,7H2,1-2H3,(H,13,14,15)
InChIKeyYHAZQYIQXWZAGQ-UHFFFAOYSA-N
XLogP1.59
TPSA71.95 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.37
LogP ≤ 51.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze N-(1,1-dioxothian-3-yl)-6-propan-2-ylpyrimidin-4-amine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of N-(1,1-dioxothian-3-yl)-6-propan-2-ylpyrimidin-4-amine?
The IUPAC name of N-(1,1-dioxothian-3-yl)-6-propan-2-ylpyrimidin-4-amine (CID 63922778) is N-(1,1-dioxothian-3-yl)-6-propan-2-ylpyrimidin-4-amine.
What is the SMILES notation for N-(1,1-dioxothian-3-yl)-6-propan-2-ylpyrimidin-4-amine?
The canonical SMILES for N-(1,1-dioxothian-3-yl)-6-propan-2-ylpyrimidin-4-amine is CC(C)c1cc(NC2CCCS(=O)(=O)C2)ncn1.
What is the InChIKey of N-(1,1-dioxothian-3-yl)-6-propan-2-ylpyrimidin-4-amine?
The InChIKey is YHAZQYIQXWZAGQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19N3O2S/c1-9(2)11-6-12(14-8-13-11)15-10-4-3-5-18(16,17)7-10/h6,8-10H,3-5,7H2,1-2H3,(H,13,14,15).
What are the key properties of N-(1,1-dioxothian-3-yl)-6-propan-2-ylpyrimidin-4-amine?
N-(1,1-dioxothian-3-yl)-6-propan-2-ylpyrimidin-4-amine has a molecular weight of 269.37 g/mol, XLogP of 1.59, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1,1-dioxothian-3-yl)-6-propan-2-ylpyrimidin-4-amine is sourced from PubChem (CID 63922778), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).