1-[4-(4-aminopyrimidin-2-yl)sulfanylphenyl]ethanone

C12H11N3OS — CID 134961733

IUPAC1-[4-(4-aminopyrimidin-2-yl)sulfanylphenyl]ethanone
SMILESCC(=O)c1ccc(Sc2nccc(N)n2)cc1
InChIInChI=1S/C12H11N3OS/c1-8(16)9-2-4-10(5-3-9)17-12-14-7-6-11(13)15-12/h2-7H,1H3,(H2,13,14,15)
InChIKeyOAJUSDLHZAGTOR-UHFFFAOYSA-N
MW245.31 g/mol
LogP2.41
Rot. Bonds3

About 1-[4-(4-aminopyrimidin-2-yl)sulfanylphenyl]ethanone

1-[4-(4-aminopyrimidin-2-yl)sulfanylphenyl]ethanone (PubChem CID 134961733) has the molecular formula C12H11N3OS and a molecular weight of 245.31 g/mol. Its IUPAC name is 1-[4-(4-aminopyrimidin-2-yl)sulfanylphenyl]ethanone.

Molecular Properties

Compound Name1-[4-(4-aminopyrimidin-2-yl)sulfanylphenyl]ethanone
PubChem CID134961733
Molecular FormulaC12H11N3OS
Molecular Weight245.31 g/mol
Exact Mass245.06
IUPAC Name1-[4-(4-aminopyrimidin-2-yl)sulfanylphenyl]ethanone
SMILESCC(=O)c1ccc(Sc2nccc(N)n2)cc1
InChIInChI=1S/C12H11N3OS/c1-8(16)9-2-4-10(5-3-9)17-12-14-7-6-11(13)15-12/h2-7H,1H3,(H2,13,14,15)
InChIKeyOAJUSDLHZAGTOR-UHFFFAOYSA-N
XLogP2.41
TPSA68.87 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500245.31
LogP ≤ 52.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-[4-(4-aminopyrimidin-2-yl)sulfanylphenyl]ethanone?
The IUPAC name of 1-[4-(4-aminopyrimidin-2-yl)sulfanylphenyl]ethanone (CID 134961733) is 1-[4-(4-aminopyrimidin-2-yl)sulfanylphenyl]ethanone.
What is the SMILES notation for 1-[4-(4-aminopyrimidin-2-yl)sulfanylphenyl]ethanone?
The canonical SMILES for 1-[4-(4-aminopyrimidin-2-yl)sulfanylphenyl]ethanone is CC(=O)c1ccc(Sc2nccc(N)n2)cc1.
What is the InChIKey of 1-[4-(4-aminopyrimidin-2-yl)sulfanylphenyl]ethanone?
The InChIKey is OAJUSDLHZAGTOR-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11N3OS/c1-8(16)9-2-4-10(5-3-9)17-12-14-7-6-11(13)15-12/h2-7H,1H3,(H2,13,14,15).
What are the key properties of 1-[4-(4-aminopyrimidin-2-yl)sulfanylphenyl]ethanone?
1-[4-(4-aminopyrimidin-2-yl)sulfanylphenyl]ethanone has a molecular weight of 245.31 g/mol, XLogP of 2.41, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(4-aminopyrimidin-2-yl)sulfanylphenyl]ethanone is sourced from PubChem (CID 134961733), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).