1-(4,6-dimethylpyrimidin-2-yl)sulfanyl-3-(propylamino)propan-2-ol

C12H21N3OS — CID 55057995

IUPAC1-(4,6-dimethylpyrimidin-2-yl)sulfanyl-3-(propylamino)propan-2-ol
SMILESCCCNCC(O)CSc1nc(C)cc(C)n1
InChIInChI=1S/C12H21N3OS/c1-4-5-13-7-11(16)8-17-12-14-9(2)6-10(3)15-12/h6,11,13,16H,4-5,7-8H2,1-3H3
InChIKeyARSFVUMDGLYPGR-UHFFFAOYSA-N
MW255.39 g/mol
LogP1.55
Rot. Bonds7

About 1-(4,6-dimethylpyrimidin-2-yl)sulfanyl-3-(propylamino)propan-2-ol

1-(4,6-dimethylpyrimidin-2-yl)sulfanyl-3-(propylamino)propan-2-ol (PubChem CID 55057995) has the molecular formula C12H21N3OS and a molecular weight of 255.39 g/mol. Its IUPAC name is 1-(4,6-dimethylpyrimidin-2-yl)sulfanyl-3-(propylamino)propan-2-ol.

Molecular Properties

Compound Name1-(4,6-dimethylpyrimidin-2-yl)sulfanyl-3-(propylamino)propan-2-ol
PubChem CID55057995
Molecular FormulaC12H21N3OS
Molecular Weight255.39 g/mol
Exact Mass255.14
IUPAC Name1-(4,6-dimethylpyrimidin-2-yl)sulfanyl-3-(propylamino)propan-2-ol
SMILESCCCNCC(O)CSc1nc(C)cc(C)n1
InChIInChI=1S/C12H21N3OS/c1-4-5-13-7-11(16)8-17-12-14-9(2)6-10(3)15-12/h6,11,13,16H,4-5,7-8H2,1-3H3
InChIKeyARSFVUMDGLYPGR-UHFFFAOYSA-N
XLogP1.55
TPSA58.04 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.39
LogP ≤ 51.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 1-(4,6-dimethylpyrimidin-2-yl)sulfanyl-3-(propylamino)propan-2-ol 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 1-(4,6-dimethylpyrimidin-2-yl)sulfanyl-3-(propylamino)propan-2-ol?
The IUPAC name of 1-(4,6-dimethylpyrimidin-2-yl)sulfanyl-3-(propylamino)propan-2-ol (CID 55057995) is 1-(4,6-dimethylpyrimidin-2-yl)sulfanyl-3-(propylamino)propan-2-ol.
What is the SMILES notation for 1-(4,6-dimethylpyrimidin-2-yl)sulfanyl-3-(propylamino)propan-2-ol?
The canonical SMILES for 1-(4,6-dimethylpyrimidin-2-yl)sulfanyl-3-(propylamino)propan-2-ol is CCCNCC(O)CSc1nc(C)cc(C)n1.
What is the InChIKey of 1-(4,6-dimethylpyrimidin-2-yl)sulfanyl-3-(propylamino)propan-2-ol?
The InChIKey is ARSFVUMDGLYPGR-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H21N3OS/c1-4-5-13-7-11(16)8-17-12-14-9(2)6-10(3)15-12/h6,11,13,16H,4-5,7-8H2,1-3H3.
What are the key properties of 1-(4,6-dimethylpyrimidin-2-yl)sulfanyl-3-(propylamino)propan-2-ol?
1-(4,6-dimethylpyrimidin-2-yl)sulfanyl-3-(propylamino)propan-2-ol has a molecular weight of 255.39 g/mol, XLogP of 1.55, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4,6-dimethylpyrimidin-2-yl)sulfanyl-3-(propylamino)propan-2-ol is sourced from PubChem (CID 55057995), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).