1-(4-amino-6-methylsulfanyl-2-phenylpyrimidin-5-yl)ethanone

C13H13N3OS — CID 2834002

IUPAC1-(4-amino-6-methylsulfanyl-2-phenylpyrimidin-5-yl)ethanone
SMILESCSc1nc(-c2ccccc2)nc(N)c1C(C)=O
InChIInChI=1S/C13H13N3OS/c1-8(17)10-11(14)15-12(16-13(10)18-2)9-6-4-3-5-7-9/h3-7H,1-2H3,(H2,14,15,16)
InChIKeyBWKMCBHQMAOJNE-UHFFFAOYSA-N
MW259.33 g/mol
LogP2.65
Rot. Bonds3

About 1-(4-amino-6-methylsulfanyl-2-phenylpyrimidin-5-yl)ethanone

1-(4-amino-6-methylsulfanyl-2-phenylpyrimidin-5-yl)ethanone (PubChem CID 2834002) has the molecular formula C13H13N3OS and a molecular weight of 259.33 g/mol. Its IUPAC name is 1-(4-amino-6-methylsulfanyl-2-phenylpyrimidin-5-yl)ethanone.

Molecular Properties

Compound Name1-(4-amino-6-methylsulfanyl-2-phenylpyrimidin-5-yl)ethanone
PubChem CID2834002
Molecular FormulaC13H13N3OS
Molecular Weight259.33 g/mol
Exact Mass259.08
IUPAC Name1-(4-amino-6-methylsulfanyl-2-phenylpyrimidin-5-yl)ethanone
SMILESCSc1nc(-c2ccccc2)nc(N)c1C(C)=O
InChIInChI=1S/C13H13N3OS/c1-8(17)10-11(14)15-12(16-13(10)18-2)9-6-4-3-5-7-9/h3-7H,1-2H3,(H2,14,15,16)
InChIKeyBWKMCBHQMAOJNE-UHFFFAOYSA-N
XLogP2.65
TPSA68.87 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.33
LogP ≤ 52.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 1-(4-amino-6-methylsulfanyl-2-phenylpyrimidin-5-yl)ethanone 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-amino-6-methylsulfanyl-2-phenylpyrimidin-5-yl)ethanone?
The IUPAC name of 1-(4-amino-6-methylsulfanyl-2-phenylpyrimidin-5-yl)ethanone (CID 2834002) is 1-(4-amino-6-methylsulfanyl-2-phenylpyrimidin-5-yl)ethanone.
What is the SMILES notation for 1-(4-amino-6-methylsulfanyl-2-phenylpyrimidin-5-yl)ethanone?
The canonical SMILES for 1-(4-amino-6-methylsulfanyl-2-phenylpyrimidin-5-yl)ethanone is CSc1nc(-c2ccccc2)nc(N)c1C(C)=O.
What is the InChIKey of 1-(4-amino-6-methylsulfanyl-2-phenylpyrimidin-5-yl)ethanone?
The InChIKey is BWKMCBHQMAOJNE-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13N3OS/c1-8(17)10-11(14)15-12(16-13(10)18-2)9-6-4-3-5-7-9/h3-7H,1-2H3,(H2,14,15,16).
What are the key properties of 1-(4-amino-6-methylsulfanyl-2-phenylpyrimidin-5-yl)ethanone?
1-(4-amino-6-methylsulfanyl-2-phenylpyrimidin-5-yl)ethanone has a molecular weight of 259.33 g/mol, XLogP of 2.65, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-amino-6-methylsulfanyl-2-phenylpyrimidin-5-yl)ethanone is sourced from PubChem (CID 2834002), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).