3-methoxy-4-(pyrimidin-2-ylmethylsulfinyl)aniline

C12H13N3O2S — CID 81207355

IUPAC3-methoxy-4-(pyrimidin-2-ylmethylsulfinyl)aniline
SMILESCOc1cc(N)ccc1S(=O)Cc1ncccn1
InChIInChI=1S/C12H13N3O2S/c1-17-10-7-9(13)3-4-11(10)18(16)8-12-14-5-2-6-15-12/h2-7H,8,13H2,1H3
InChIKeyIGLCKRZPDXTLEK-UHFFFAOYSA-N
MW263.32 g/mol
LogP1.38
Rot. Bonds4

About 3-methoxy-4-(pyrimidin-2-ylmethylsulfinyl)aniline

3-methoxy-4-(pyrimidin-2-ylmethylsulfinyl)aniline (PubChem CID 81207355) has the molecular formula C12H13N3O2S and a molecular weight of 263.32 g/mol. Its IUPAC name is 3-methoxy-4-(pyrimidin-2-ylmethylsulfinyl)aniline.

Molecular Properties

Compound Name3-methoxy-4-(pyrimidin-2-ylmethylsulfinyl)aniline
PubChem CID81207355
Molecular FormulaC12H13N3O2S
Molecular Weight263.32 g/mol
Exact Mass263.07
IUPAC Name3-methoxy-4-(pyrimidin-2-ylmethylsulfinyl)aniline
SMILESCOc1cc(N)ccc1S(=O)Cc1ncccn1
InChIInChI=1S/C12H13N3O2S/c1-17-10-7-9(13)3-4-11(10)18(16)8-12-14-5-2-6-15-12/h2-7H,8,13H2,1H3
InChIKeyIGLCKRZPDXTLEK-UHFFFAOYSA-N
XLogP1.38
TPSA78.10 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.32
LogP ≤ 51.38
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

3-methoxy-4-(2-pyridin-2-ylethylsulfinyl)aniline
CID 81206702
3-methoxy-4-[(6-methyl-2-pyridinyl)methylsulfinyl]aniline
CID 81207770
3-methoxy-4-propylsulfinylaniline
CID 81194743
3-[(4-amino-2-methoxyphenyl)sulfinylmethyl]phenol
CID 81207693
3-methoxy-4-(3,3,3-trifluoropropylsulfinyl)aniline
CID 81207515
4-butylsulfinyl-3-methoxyaniline
CID 81194261
3-methoxy-4-[2-(trifluoromethoxy)ethylsulfinyl]aniline
CID 81206779
3-methoxy-4-nonylsulfinylaniline
CID 81206546
3-bromo-4-[(3,4-dimethoxy-2-pyridinyl)methylsulfinyl]aniline
CID 103174756
3-methoxy-4-[2-(2-methylpyrazol-3-yl)ethylsulfinyl]aniline
CID 103020512
4-ethoxy-3-[(2-methoxyphenyl)sulfinylmethyl]aniline
CID 61292263
3-methoxy-4-(2-pyrrolidin-1-ylethylsulfinyl)aniline
CID 114015336

Frequently Asked Questions

What is the IUPAC name of 3-methoxy-4-(pyrimidin-2-ylmethylsulfinyl)aniline?
The IUPAC name of 3-methoxy-4-(pyrimidin-2-ylmethylsulfinyl)aniline (CID 81207355) is 3-methoxy-4-(pyrimidin-2-ylmethylsulfinyl)aniline.
What is the SMILES notation for 3-methoxy-4-(pyrimidin-2-ylmethylsulfinyl)aniline?
The canonical SMILES for 3-methoxy-4-(pyrimidin-2-ylmethylsulfinyl)aniline is COc1cc(N)ccc1S(=O)Cc1ncccn1.
What is the InChIKey of 3-methoxy-4-(pyrimidin-2-ylmethylsulfinyl)aniline?
The InChIKey is IGLCKRZPDXTLEK-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13N3O2S/c1-17-10-7-9(13)3-4-11(10)18(16)8-12-14-5-2-6-15-12/h2-7H,8,13H2,1H3.
What are the key properties of 3-methoxy-4-(pyrimidin-2-ylmethylsulfinyl)aniline?
3-methoxy-4-(pyrimidin-2-ylmethylsulfinyl)aniline has a molecular weight of 263.32 g/mol, XLogP of 1.38, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methoxy-4-(pyrimidin-2-ylmethylsulfinyl)aniline is sourced from PubChem (CID 81207355), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).