2-methoxy-N-[(6-pyrimidin-4-ylsulfanyl-3-pyridinyl)methyl]ethanamine

C13H16N4OS — CID 80651407

IUPAC2-methoxy-N-[(6-pyrimidin-4-ylsulfanyl-3-pyridinyl)methyl]ethanamine
SMILESCOCCNCc1ccc(Sc2ccncn2)nc1
InChIInChI=1S/C13H16N4OS/c1-18-7-6-14-8-11-2-3-12(16-9-11)19-13-4-5-15-10-17-13/h2-5,9-10,14H,6-8H2,1H3
InChIKeyTUJUCWCCTYULRN-UHFFFAOYSA-N
MW276.37 g/mol
LogP1.76
Rot. Bonds7

About 2-methoxy-N-[(6-pyrimidin-4-ylsulfanyl-3-pyridinyl)methyl]ethanamine

2-methoxy-N-[(6-pyrimidin-4-ylsulfanyl-3-pyridinyl)methyl]ethanamine (PubChem CID 80651407) has the molecular formula C13H16N4OS and a molecular weight of 276.37 g/mol. Its IUPAC name is 2-methoxy-N-[(6-pyrimidin-4-ylsulfanyl-3-pyridinyl)methyl]ethanamine.

Molecular Properties

Compound Name2-methoxy-N-[(6-pyrimidin-4-ylsulfanyl-3-pyridinyl)methyl]ethanamine
PubChem CID80651407
Molecular FormulaC13H16N4OS
Molecular Weight276.37 g/mol
Exact Mass276.10
IUPAC Name2-methoxy-N-[(6-pyrimidin-4-ylsulfanyl-3-pyridinyl)methyl]ethanamine
SMILESCOCCNCc1ccc(Sc2ccncn2)nc1
InChIInChI=1S/C13H16N4OS/c1-18-7-6-14-8-11-2-3-12(16-9-11)19-13-4-5-15-10-17-13/h2-5,9-10,14H,6-8H2,1H3
InChIKeyTUJUCWCCTYULRN-UHFFFAOYSA-N
XLogP1.76
TPSA59.93 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.37
LogP ≤ 51.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-methoxy-N-[(6-pyrimidin-4-ylsulfanyl-3-pyridinyl)methyl]ethanamine?
The IUPAC name of 2-methoxy-N-[(6-pyrimidin-4-ylsulfanyl-3-pyridinyl)methyl]ethanamine (CID 80651407) is 2-methoxy-N-[(6-pyrimidin-4-ylsulfanyl-3-pyridinyl)methyl]ethanamine.
What is the SMILES notation for 2-methoxy-N-[(6-pyrimidin-4-ylsulfanyl-3-pyridinyl)methyl]ethanamine?
The canonical SMILES for 2-methoxy-N-[(6-pyrimidin-4-ylsulfanyl-3-pyridinyl)methyl]ethanamine is COCCNCc1ccc(Sc2ccncn2)nc1.
What is the InChIKey of 2-methoxy-N-[(6-pyrimidin-4-ylsulfanyl-3-pyridinyl)methyl]ethanamine?
The InChIKey is TUJUCWCCTYULRN-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16N4OS/c1-18-7-6-14-8-11-2-3-12(16-9-11)19-13-4-5-15-10-17-13/h2-5,9-10,14H,6-8H2,1H3.
What are the key properties of 2-methoxy-N-[(6-pyrimidin-4-ylsulfanyl-3-pyridinyl)methyl]ethanamine?
2-methoxy-N-[(6-pyrimidin-4-ylsulfanyl-3-pyridinyl)methyl]ethanamine has a molecular weight of 276.37 g/mol, XLogP of 1.76, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methoxy-N-[(6-pyrimidin-4-ylsulfanyl-3-pyridinyl)methyl]ethanamine is sourced from PubChem (CID 80651407), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).