2-ethoxy-4-pyrimidin-4-ylsulfanylaniline

C12H13N3OS — CID 63696377

IUPAC2-ethoxy-4-pyrimidin-4-ylsulfanylaniline
SMILESCCOc1cc(Sc2ccncn2)ccc1N
InChIInChI=1S/C12H13N3OS/c1-2-16-11-7-9(3-4-10(11)13)17-12-5-6-14-8-15-12/h3-8H,2,13H2,1H3
InChIKeyVMRQMYDUCCUMKI-UHFFFAOYSA-N
MW247.32 g/mol
LogP2.61
Rot. Bonds4

About 2-ethoxy-4-pyrimidin-4-ylsulfanylaniline

2-ethoxy-4-pyrimidin-4-ylsulfanylaniline (PubChem CID 63696377) has the molecular formula C12H13N3OS and a molecular weight of 247.32 g/mol. Its IUPAC name is 2-ethoxy-4-pyrimidin-4-ylsulfanylaniline.

Molecular Properties

Compound Name2-ethoxy-4-pyrimidin-4-ylsulfanylaniline
PubChem CID63696377
Molecular FormulaC12H13N3OS
Molecular Weight247.32 g/mol
Exact Mass247.08
IUPAC Name2-ethoxy-4-pyrimidin-4-ylsulfanylaniline
SMILESCCOc1cc(Sc2ccncn2)ccc1N
InChIInChI=1S/C12H13N3OS/c1-2-16-11-7-9(3-4-10(11)13)17-12-5-6-14-8-15-12/h3-8H,2,13H2,1H3
InChIKeyVMRQMYDUCCUMKI-UHFFFAOYSA-N
XLogP2.61
TPSA61.03 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.32
LogP ≤ 52.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-ethoxy-4-pyrimidin-4-ylsulfanylaniline?
The IUPAC name of 2-ethoxy-4-pyrimidin-4-ylsulfanylaniline (CID 63696377) is 2-ethoxy-4-pyrimidin-4-ylsulfanylaniline.
What is the SMILES notation for 2-ethoxy-4-pyrimidin-4-ylsulfanylaniline?
The canonical SMILES for 2-ethoxy-4-pyrimidin-4-ylsulfanylaniline is CCOc1cc(Sc2ccncn2)ccc1N.
What is the InChIKey of 2-ethoxy-4-pyrimidin-4-ylsulfanylaniline?
The InChIKey is VMRQMYDUCCUMKI-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13N3OS/c1-2-16-11-7-9(3-4-10(11)13)17-12-5-6-14-8-15-12/h3-8H,2,13H2,1H3.
What are the key properties of 2-ethoxy-4-pyrimidin-4-ylsulfanylaniline?
2-ethoxy-4-pyrimidin-4-ylsulfanylaniline has a molecular weight of 247.32 g/mol, XLogP of 2.61, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethoxy-4-pyrimidin-4-ylsulfanylaniline is sourced from PubChem (CID 63696377), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).