4-[3-(4,6-dimethylpyrimidin-2-yl)sulfanylpropoxy]aniline

C15H19N3OS — CID 62304959

IUPAC4-[3-(4,6-dimethylpyrimidin-2-yl)sulfanylpropoxy]aniline
SMILESCc1cc(C)nc(SCCCOc2ccc(N)cc2)n1
InChIInChI=1S/C15H19N3OS/c1-11-10-12(2)18-15(17-11)20-9-3-8-19-14-6-4-13(16)5-7-14/h4-7,10H,3,8-9,16H2,1-2H3
InChIKeyIZFSEWCOTNDHIH-UHFFFAOYSA-N
MW289.40 g/mol
LogP3.24
Rot. Bonds6

About 4-[3-(4,6-dimethylpyrimidin-2-yl)sulfanylpropoxy]aniline

4-[3-(4,6-dimethylpyrimidin-2-yl)sulfanylpropoxy]aniline (PubChem CID 62304959) has the molecular formula C15H19N3OS and a molecular weight of 289.40 g/mol. Its IUPAC name is 4-[3-(4,6-dimethylpyrimidin-2-yl)sulfanylpropoxy]aniline.

Molecular Properties

Compound Name4-[3-(4,6-dimethylpyrimidin-2-yl)sulfanylpropoxy]aniline
PubChem CID62304959
Molecular FormulaC15H19N3OS
Molecular Weight289.40 g/mol
Exact Mass289.12
IUPAC Name4-[3-(4,6-dimethylpyrimidin-2-yl)sulfanylpropoxy]aniline
SMILESCc1cc(C)nc(SCCCOc2ccc(N)cc2)n1
InChIInChI=1S/C15H19N3OS/c1-11-10-12(2)18-15(17-11)20-9-3-8-19-14-6-4-13(16)5-7-14/h4-7,10H,3,8-9,16H2,1-2H3
InChIKeyIZFSEWCOTNDHIH-UHFFFAOYSA-N
XLogP3.24
TPSA61.03 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.40
LogP ≤ 53.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_no_alk(40)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

4-[3-(4-methylphenyl)sulfanylpropoxy]aniline
CID 43366275
3-[3-(4,6-dimethylpyrimidin-2-yl)sulfanylpropoxy]benzonitrile
CID 62305653
6-methyl-2-(2-phenoxyethylsulfanyl)pyrimidin-4-amine
CID 47110969
4-[3-(3-methylphenyl)sulfanylpropoxy]aniline
CID 61243241
4-[2-(4,6-dimethylpyrimidin-2-yl)sulfanylethoxy]benzoic acid
CID 62304780
4-[3-(3,4-difluorophenyl)sulfanylpropoxy]aniline
CID 43366417
4-[(4,6-dimethylpyrimidin-2-yl)sulfanylmethyl]aniline
CID 55211161
5-[3-(3,5-dimethylphenoxy)propylsulfanyl]pyridin-2-amine
CID 43301959
6-methyl-2-[2-(3-methylphenoxy)ethylsulfanyl]pyrimidin-4-amine
CID 40663342
2-[3-(4,6-dimethylpyrimidin-2-yl)sulfanylpropoxy]benzonitrile
CID 62305822
2-(2-methoxyethylsulfanyl)-4,6-dimethylpyrimidine
CID 4204325
3-[3-(3,4-dimethylphenoxy)propylsulfanyl]-1H-1,2,4-triazol-5-amine
CID 39063504

Frequently Asked Questions

What is the IUPAC name of 4-[3-(4,6-dimethylpyrimidin-2-yl)sulfanylpropoxy]aniline?
The IUPAC name of 4-[3-(4,6-dimethylpyrimidin-2-yl)sulfanylpropoxy]aniline (CID 62304959) is 4-[3-(4,6-dimethylpyrimidin-2-yl)sulfanylpropoxy]aniline.
What is the SMILES notation for 4-[3-(4,6-dimethylpyrimidin-2-yl)sulfanylpropoxy]aniline?
The canonical SMILES for 4-[3-(4,6-dimethylpyrimidin-2-yl)sulfanylpropoxy]aniline is Cc1cc(C)nc(SCCCOc2ccc(N)cc2)n1.
What is the InChIKey of 4-[3-(4,6-dimethylpyrimidin-2-yl)sulfanylpropoxy]aniline?
The InChIKey is IZFSEWCOTNDHIH-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19N3OS/c1-11-10-12(2)18-15(17-11)20-9-3-8-19-14-6-4-13(16)5-7-14/h4-7,10H,3,8-9,16H2,1-2H3.
What are the key properties of 4-[3-(4,6-dimethylpyrimidin-2-yl)sulfanylpropoxy]aniline?
4-[3-(4,6-dimethylpyrimidin-2-yl)sulfanylpropoxy]aniline has a molecular weight of 289.40 g/mol, XLogP of 3.24, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-(4,6-dimethylpyrimidin-2-yl)sulfanylpropoxy]aniline is sourced from PubChem (CID 62304959), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).