2-ethoxy-4-(4,5,6-trimethylpyrimidin-2-yl)sulfanylaniline

C15H19N3OS — CID 65039120

IUPAC2-ethoxy-4-(4,5,6-trimethylpyrimidin-2-yl)sulfanylaniline
SMILESCCOc1cc(Sc2nc(C)c(C)c(C)n2)ccc1N
InChIInChI=1S/C15H19N3OS/c1-5-19-14-8-12(6-7-13(14)16)20-15-17-10(3)9(2)11(4)18-15/h6-8H,5,16H2,1-4H3
InChIKeyBNUOQNVOYJCAJM-UHFFFAOYSA-N
MW289.40 g/mol
LogP3.53
Rot. Bonds4

About 2-ethoxy-4-(4,5,6-trimethylpyrimidin-2-yl)sulfanylaniline

2-ethoxy-4-(4,5,6-trimethylpyrimidin-2-yl)sulfanylaniline (PubChem CID 65039120) has the molecular formula C15H19N3OS and a molecular weight of 289.40 g/mol. Its IUPAC name is 2-ethoxy-4-(4,5,6-trimethylpyrimidin-2-yl)sulfanylaniline.

Molecular Properties

Compound Name2-ethoxy-4-(4,5,6-trimethylpyrimidin-2-yl)sulfanylaniline
PubChem CID65039120
Molecular FormulaC15H19N3OS
Molecular Weight289.40 g/mol
Exact Mass289.12
IUPAC Name2-ethoxy-4-(4,5,6-trimethylpyrimidin-2-yl)sulfanylaniline
SMILESCCOc1cc(Sc2nc(C)c(C)c(C)n2)ccc1N
InChIInChI=1S/C15H19N3OS/c1-5-19-14-8-12(6-7-13(14)16)20-15-17-10(3)9(2)11(4)18-15/h6-8H,5,16H2,1-4H3
InChIKeyBNUOQNVOYJCAJM-UHFFFAOYSA-N
XLogP3.53
TPSA61.03 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.40
LogP ≤ 53.53
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-(4,5,6-trimethylpyrimidin-2-yl)sulfanylaniline?
The IUPAC name of 2-ethoxy-4-(4,5,6-trimethylpyrimidin-2-yl)sulfanylaniline (CID 65039120) is 2-ethoxy-4-(4,5,6-trimethylpyrimidin-2-yl)sulfanylaniline.
What is the SMILES notation for 2-ethoxy-4-(4,5,6-trimethylpyrimidin-2-yl)sulfanylaniline?
The canonical SMILES for 2-ethoxy-4-(4,5,6-trimethylpyrimidin-2-yl)sulfanylaniline is CCOc1cc(Sc2nc(C)c(C)c(C)n2)ccc1N.
What is the InChIKey of 2-ethoxy-4-(4,5,6-trimethylpyrimidin-2-yl)sulfanylaniline?
The InChIKey is BNUOQNVOYJCAJM-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19N3OS/c1-5-19-14-8-12(6-7-13(14)16)20-15-17-10(3)9(2)11(4)18-15/h6-8H,5,16H2,1-4H3.
What are the key properties of 2-ethoxy-4-(4,5,6-trimethylpyrimidin-2-yl)sulfanylaniline?
2-ethoxy-4-(4,5,6-trimethylpyrimidin-2-yl)sulfanylaniline has a molecular weight of 289.40 g/mol, XLogP of 3.53, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethoxy-4-(4,5,6-trimethylpyrimidin-2-yl)sulfanylaniline is sourced from PubChem (CID 65039120), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).