1-[4-methoxy-3-[(5-methylpyrimidin-2-yl)sulfanylmethyl]phenyl]-N-methylmethanamine

C15H19N3OS — CID 64626408

IUPAC1-[4-methoxy-3-[(5-methylpyrimidin-2-yl)sulfanylmethyl]phenyl]-N-methylmethanamine
SMILESCNCc1ccc(OC)c(CSc2ncc(C)cn2)c1
InChIInChI=1S/C15H19N3OS/c1-11-7-17-15(18-8-11)20-10-13-6-12(9-16-2)4-5-14(13)19-3/h4-8,16H,9-10H2,1-3H3
InChIKeyKMZUCTMTSUMJHV-UHFFFAOYSA-N
MW289.40 g/mol
LogP2.81
Rot. Bonds6

About 1-[4-methoxy-3-[(5-methylpyrimidin-2-yl)sulfanylmethyl]phenyl]-N-methylmethanamine

1-[4-methoxy-3-[(5-methylpyrimidin-2-yl)sulfanylmethyl]phenyl]-N-methylmethanamine (PubChem CID 64626408) has the molecular formula C15H19N3OS and a molecular weight of 289.40 g/mol. Its IUPAC name is 1-[4-methoxy-3-[(5-methylpyrimidin-2-yl)sulfanylmethyl]phenyl]-N-methylmethanamine.

Molecular Properties

Compound Name1-[4-methoxy-3-[(5-methylpyrimidin-2-yl)sulfanylmethyl]phenyl]-N-methylmethanamine
PubChem CID64626408
Molecular FormulaC15H19N3OS
Molecular Weight289.40 g/mol
Exact Mass289.12
IUPAC Name1-[4-methoxy-3-[(5-methylpyrimidin-2-yl)sulfanylmethyl]phenyl]-N-methylmethanamine
SMILESCNCc1ccc(OC)c(CSc2ncc(C)cn2)c1
InChIInChI=1S/C15H19N3OS/c1-11-7-17-15(18-8-11)20-10-13-6-12(9-16-2)4-5-14(13)19-3/h4-8,16H,9-10H2,1-3H3
InChIKeyKMZUCTMTSUMJHV-UHFFFAOYSA-N
XLogP2.81
TPSA47.04 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 ≤ 52.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anisol_B(2)', 'substructure': 'N/A'}

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Related Compounds

1-[4-methoxy-3-(pyrazin-2-ylsulfanylmethyl)phenyl]-N-methylmethanamine
CID 64627024
1-[4-methoxy-3-(phenylsulfanylmethyl)phenyl]-N-methylmethanamine
CID 64620569
1-[3-[(2,5-difluorophenyl)sulfanylmethyl]-4-methoxyphenyl]-N-methylmethanamine
CID 64648679
1-[3-(benzylsulfanylmethyl)-4-methoxyphenyl]-N-methylmethanamine
CID 64620227
5-[[2-methoxy-5-(methylaminomethyl)phenyl]methylsulfanyl]-N,N-dimethyl-1,3,4-thiadiazol-2-amine
CID 64611286
methyl 3-[[2-methoxy-5-(methylaminomethyl)phenyl]methylsulfanyl]propanoate
CID 64613313
1-[3-[(2-methoxyphenyl)methylsulfanyl]phenyl]-N-methylmethanamine
CID 66347822
N-[[4-methoxy-3-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanylmethyl]phenyl]methyl]cyclopropanamine
CID 64627134
1-[3-[(5-fluoro-2-methylphenoxy)methyl]-4-methoxyphenyl]-N-methylmethanamine
CID 102981053
N-[[4-methoxy-3-(1H-1,2,4-triazol-5-ylsulfanylmethyl)phenyl]methyl]propan-1-amine
CID 64619259
N-[[3-(1H-imidazol-2-ylsulfanylmethyl)-4-methoxyphenyl]methyl]-2-methylpropan-2-amine
CID 107783917
N-[[3-[(2-fluorophenyl)sulfanylmethyl]-4-methoxyphenyl]methyl]ethanamine
CID 64621443

Frequently Asked Questions

What is the IUPAC name of 1-[4-methoxy-3-[(5-methylpyrimidin-2-yl)sulfanylmethyl]phenyl]-N-methylmethanamine?
The IUPAC name of 1-[4-methoxy-3-[(5-methylpyrimidin-2-yl)sulfanylmethyl]phenyl]-N-methylmethanamine (CID 64626408) is 1-[4-methoxy-3-[(5-methylpyrimidin-2-yl)sulfanylmethyl]phenyl]-N-methylmethanamine.
What is the SMILES notation for 1-[4-methoxy-3-[(5-methylpyrimidin-2-yl)sulfanylmethyl]phenyl]-N-methylmethanamine?
The canonical SMILES for 1-[4-methoxy-3-[(5-methylpyrimidin-2-yl)sulfanylmethyl]phenyl]-N-methylmethanamine is CNCc1ccc(OC)c(CSc2ncc(C)cn2)c1.
What is the InChIKey of 1-[4-methoxy-3-[(5-methylpyrimidin-2-yl)sulfanylmethyl]phenyl]-N-methylmethanamine?
The InChIKey is KMZUCTMTSUMJHV-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19N3OS/c1-11-7-17-15(18-8-11)20-10-13-6-12(9-16-2)4-5-14(13)19-3/h4-8,16H,9-10H2,1-3H3.
What are the key properties of 1-[4-methoxy-3-[(5-methylpyrimidin-2-yl)sulfanylmethyl]phenyl]-N-methylmethanamine?
1-[4-methoxy-3-[(5-methylpyrimidin-2-yl)sulfanylmethyl]phenyl]-N-methylmethanamine has a molecular weight of 289.40 g/mol, XLogP of 2.81, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-methoxy-3-[(5-methylpyrimidin-2-yl)sulfanylmethyl]phenyl]-N-methylmethanamine is sourced from PubChem (CID 64626408), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).