N-[[3-chloro-4-(4-methylpyrimidin-2-yl)sulfanylphenyl]methyl]-2-methoxyethanamine

C15H18ClN3OS — CID 81160485

IUPACN-[[3-chloro-4-(4-methylpyrimidin-2-yl)sulfanylphenyl]methyl]-2-methoxyethanamine
SMILESCOCCNCc1ccc(Sc2nccc(C)n2)c(Cl)c1
InChIInChI=1S/C15H18ClN3OS/c1-11-5-6-18-15(19-11)21-14-4-3-12(9-13(14)16)10-17-7-8-20-2/h3-6,9,17H,7-8,10H2,1-2H3
InChIKeyJTACNKBFHFSUJX-UHFFFAOYSA-N
MW323.85 g/mol
LogP3.33
Rot. Bonds7

About N-[[3-chloro-4-(4-methylpyrimidin-2-yl)sulfanylphenyl]methyl]-2-methoxyethanamine

N-[[3-chloro-4-(4-methylpyrimidin-2-yl)sulfanylphenyl]methyl]-2-methoxyethanamine (PubChem CID 81160485) has the molecular formula C15H18ClN3OS and a molecular weight of 323.85 g/mol. Its IUPAC name is N-[[3-chloro-4-(4-methylpyrimidin-2-yl)sulfanylphenyl]methyl]-2-methoxyethanamine.

Molecular Properties

Compound NameN-[[3-chloro-4-(4-methylpyrimidin-2-yl)sulfanylphenyl]methyl]-2-methoxyethanamine
PubChem CID81160485
Molecular FormulaC15H18ClN3OS
Molecular Weight323.85 g/mol
Exact Mass323.09
IUPAC NameN-[[3-chloro-4-(4-methylpyrimidin-2-yl)sulfanylphenyl]methyl]-2-methoxyethanamine
SMILESCOCCNCc1ccc(Sc2nccc(C)n2)c(Cl)c1
InChIInChI=1S/C15H18ClN3OS/c1-11-5-6-18-15(19-11)21-14-4-3-12(9-13(14)16)10-17-7-8-20-2/h3-6,9,17H,7-8,10H2,1-2H3
InChIKeyJTACNKBFHFSUJX-UHFFFAOYSA-N
XLogP3.33
TPSA47.04 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.85
LogP ≤ 53.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

N-[[3-chloro-4-[(3-chloro-2-pyridinyl)sulfanyl]phenyl]methyl]-2-methoxyethanamine
CID 81159226
2-methoxy-N-[[5-methyl-6-(4-methylpyrimidin-2-yl)sulfanyl-3-pyridinyl]methyl]ethanamine
CID 80640543
N-[[3-chloro-4-(1,3-thiazol-2-ylsulfanyl)phenyl]methyl]-2-methoxyethanamine
CID 81159551
N-[[3-chloro-4-(3-chlorophenyl)sulfanylphenyl]methyl]-2-methoxyethanamine
CID 81160781
N-[[3-chloro-4-(3-methylbutan-2-ylsulfanyl)phenyl]methyl]-2-methoxyethanamine
CID 107761609
N-[[3-chloro-4-(2-methylpropylsulfanyl)phenyl]methyl]-2-methoxyethanamine
CID 81160691
1-(2-methoxyethylamino)-3-(4-methylpyrimidin-2-yl)sulfanylpropan-2-ol
CID 113317871
2-methoxy-N-[[3-methyl-4-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]phenyl]methyl]ethanamine
CID 63814940
N-[(2-chloro-6-pyrimidin-2-ylsulfanylphenyl)methyl]-2-methoxyethanamine
CID 63804632
N-[(4-bromo-3-chlorophenyl)methyl]-2-methoxyethanamine
CID 81294847
N-[[3-chloro-4-(cyclopentylmethylsulfanyl)phenyl]methyl]-2-methoxyethanamine
CID 81160113
N-[[2-chloro-6-(4-methylpyrimidin-2-yl)sulfanylphenyl]methyl]propan-1-amine
CID 63808070

Frequently Asked Questions

What is the IUPAC name of N-[[3-chloro-4-(4-methylpyrimidin-2-yl)sulfanylphenyl]methyl]-2-methoxyethanamine?
The IUPAC name of N-[[3-chloro-4-(4-methylpyrimidin-2-yl)sulfanylphenyl]methyl]-2-methoxyethanamine (CID 81160485) is N-[[3-chloro-4-(4-methylpyrimidin-2-yl)sulfanylphenyl]methyl]-2-methoxyethanamine.
What is the SMILES notation for N-[[3-chloro-4-(4-methylpyrimidin-2-yl)sulfanylphenyl]methyl]-2-methoxyethanamine?
The canonical SMILES for N-[[3-chloro-4-(4-methylpyrimidin-2-yl)sulfanylphenyl]methyl]-2-methoxyethanamine is COCCNCc1ccc(Sc2nccc(C)n2)c(Cl)c1.
What is the InChIKey of N-[[3-chloro-4-(4-methylpyrimidin-2-yl)sulfanylphenyl]methyl]-2-methoxyethanamine?
The InChIKey is JTACNKBFHFSUJX-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18ClN3OS/c1-11-5-6-18-15(19-11)21-14-4-3-12(9-13(14)16)10-17-7-8-20-2/h3-6,9,17H,7-8,10H2,1-2H3.
What are the key properties of N-[[3-chloro-4-(4-methylpyrimidin-2-yl)sulfanylphenyl]methyl]-2-methoxyethanamine?
N-[[3-chloro-4-(4-methylpyrimidin-2-yl)sulfanylphenyl]methyl]-2-methoxyethanamine has a molecular weight of 323.85 g/mol, XLogP of 3.33, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[3-chloro-4-(4-methylpyrimidin-2-yl)sulfanylphenyl]methyl]-2-methoxyethanamine is sourced from PubChem (CID 81160485), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).