2-ethoxy-4-(4-methylpyrimidin-2-yl)sulfanylaniline

C13H15N3OS — CID 63677183

IUPAC2-ethoxy-4-(4-methylpyrimidin-2-yl)sulfanylaniline
SMILESCCOc1cc(Sc2nccc(C)n2)ccc1N
InChIInChI=1S/C13H15N3OS/c1-3-17-12-8-10(4-5-11(12)14)18-13-15-7-6-9(2)16-13/h4-8H,3,14H2,1-2H3
InChIKeyGBAMLKLXBKEBCK-UHFFFAOYSA-N
MW261.35 g/mol
LogP2.92
Rot. Bonds4

About 2-ethoxy-4-(4-methylpyrimidin-2-yl)sulfanylaniline

2-ethoxy-4-(4-methylpyrimidin-2-yl)sulfanylaniline (PubChem CID 63677183) has the molecular formula C13H15N3OS and a molecular weight of 261.35 g/mol. Its IUPAC name is 2-ethoxy-4-(4-methylpyrimidin-2-yl)sulfanylaniline.

Molecular Properties

Compound Name2-ethoxy-4-(4-methylpyrimidin-2-yl)sulfanylaniline
PubChem CID63677183
Molecular FormulaC13H15N3OS
Molecular Weight261.35 g/mol
Exact Mass261.09
IUPAC Name2-ethoxy-4-(4-methylpyrimidin-2-yl)sulfanylaniline
SMILESCCOc1cc(Sc2nccc(C)n2)ccc1N
InChIInChI=1S/C13H15N3OS/c1-3-17-12-8-10(4-5-11(12)14)18-13-15-7-6-9(2)16-13/h4-8H,3,14H2,1-2H3
InChIKeyGBAMLKLXBKEBCK-UHFFFAOYSA-N
XLogP2.92
TPSA61.03 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.35
LogP ≤ 52.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-ethoxy-4-(4,5,6-trimethylpyrimidin-2-yl)sulfanylaniline
CID 65039120
3-ethoxy-5-(4-methylpyrimidin-2-yl)sulfanylaniline
CID 80738164
4-(4,6-dimethylpyrimidin-2-yl)sulfanyl-2-propoxyaniline
CID 63677618
2-ethoxy-4-[(4-methyl-1,3-oxazol-2-yl)sulfanyl]aniline
CID 106921549
2-ethoxy-4-pyrimidin-4-ylsulfanylaniline
CID 63696377
2-ethoxy-4-naphthalen-2-ylsulfanylaniline
CID 63676558
2-ethoxy-4-(2-methylphenyl)sulfanylaniline
CID 63677616
4-(2,5-dimethylphenyl)sulfanyl-2-ethoxyaniline
CID 63676554
4-(3-chlorophenyl)sulfanyl-2-ethoxyaniline
CID 63677822
2-ethoxy-4-propylsulfanylaniline
CID 63677395
2-ethoxy-4-propan-2-ylsulfanylaniline
CID 63678030
4-(2,4-difluorophenyl)sulfanyl-2-ethoxyaniline
CID 63675968

Frequently Asked Questions

What is the IUPAC name of 2-ethoxy-4-(4-methylpyrimidin-2-yl)sulfanylaniline?
The IUPAC name of 2-ethoxy-4-(4-methylpyrimidin-2-yl)sulfanylaniline (CID 63677183) is 2-ethoxy-4-(4-methylpyrimidin-2-yl)sulfanylaniline.
What is the SMILES notation for 2-ethoxy-4-(4-methylpyrimidin-2-yl)sulfanylaniline?
The canonical SMILES for 2-ethoxy-4-(4-methylpyrimidin-2-yl)sulfanylaniline is CCOc1cc(Sc2nccc(C)n2)ccc1N.
What is the InChIKey of 2-ethoxy-4-(4-methylpyrimidin-2-yl)sulfanylaniline?
The InChIKey is GBAMLKLXBKEBCK-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15N3OS/c1-3-17-12-8-10(4-5-11(12)14)18-13-15-7-6-9(2)16-13/h4-8H,3,14H2,1-2H3.
What are the key properties of 2-ethoxy-4-(4-methylpyrimidin-2-yl)sulfanylaniline?
2-ethoxy-4-(4-methylpyrimidin-2-yl)sulfanylaniline has a molecular weight of 261.35 g/mol, XLogP of 2.92, 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-methylpyrimidin-2-yl)sulfanylaniline is sourced from PubChem (CID 63677183), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).