2-[2-[(2-methoxyethylamino)methyl]phenyl]sulfanyl-1H-pyrimidin-6-one

C14H17N3O2S — CID 63807968

IUPAC2-[2-[(2-methoxyethylamino)methyl]phenyl]sulfanyl-1H-pyrimidin-6-one
SMILESCOCCNCc1ccccc1Sc1nccc(=O)[nH]1
InChIInChI=1S/C14H17N3O2S/c1-19-9-8-15-10-11-4-2-3-5-12(11)20-14-16-7-6-13(18)17-14/h2-7,15H,8-10H2,1H3,(H,16,17,18)
InChIKeyLZYBNEFWLYEVDN-UHFFFAOYSA-N
MW291.38 g/mol
LogP1.66
Rot. Bonds7

About 2-[2-[(2-methoxyethylamino)methyl]phenyl]sulfanyl-1H-pyrimidin-6-one

2-[2-[(2-methoxyethylamino)methyl]phenyl]sulfanyl-1H-pyrimidin-6-one (PubChem CID 63807968) has the molecular formula C14H17N3O2S and a molecular weight of 291.38 g/mol. Its IUPAC name is 2-[2-[(2-methoxyethylamino)methyl]phenyl]sulfanyl-1H-pyrimidin-6-one.

Molecular Properties

Compound Name2-[2-[(2-methoxyethylamino)methyl]phenyl]sulfanyl-1H-pyrimidin-6-one
PubChem CID63807968
Molecular FormulaC14H17N3O2S
Molecular Weight291.38 g/mol
Exact Mass291.10
IUPAC Name2-[2-[(2-methoxyethylamino)methyl]phenyl]sulfanyl-1H-pyrimidin-6-one
SMILESCOCCNCc1ccccc1Sc1nccc(=O)[nH]1
InChIInChI=1S/C14H17N3O2S/c1-19-9-8-15-10-11-4-2-3-5-12(11)20-14-16-7-6-13(18)17-14/h2-7,15H,8-10H2,1H3,(H,16,17,18)
InChIKeyLZYBNEFWLYEVDN-UHFFFAOYSA-N
XLogP1.66
TPSA67.01 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.38
LogP ≤ 51.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

N-[(2-ethylsulfanylphenyl)methyl]-2-methoxyethanamine
CID 63806580
5-[2-[(2-methoxyethylamino)methyl]phenyl]sulfanyl-N,N-dimethyl-1,3,4-thiadiazol-2-amine
CID 63804810
2-[2-[(1R)-1-aminoethyl]phenyl]sulfanyl-1H-pyrimidin-6-one
CID 28982147
2-(2-methoxyphenoxy)-N-[[2-(2-methoxyphenyl)sulfanylphenyl]methyl]ethanamine
CID 141088604
2-[2-[1-(propylamino)propyl]phenyl]sulfanyl-1H-pyrimidin-6-one
CID 115995801
2-methoxy-N-[[2-[(2-methylphenyl)methylsulfanyl]phenyl]methyl]ethanamine
CID 63809190
2-methoxy-N-(quinolin-4-ylmethyl)ethanamine
CID 62543983
N-[[2-(1H-imidazol-2-ylsulfanyl)phenyl]methyl]ethanamine
CID 107783150
N-[[2-(2-methoxyphenyl)sulfanylphenyl]methyl]-2-phenoxyethanamine
CID 141088572
3-[2-[(2-methoxyethylamino)methyl]phenyl]sulfanylpropan-1-ol
CID 66126419
2-methoxy-N-[[2-[(2-methoxyphenyl)methyl]-1H-imidazol-5-yl]methyl]ethanamine
CID 63109514
2-methoxy-N-[[2-(2-pyridin-2-ylethoxy)phenyl]methyl]ethanamine
CID 63058176

Frequently Asked Questions

What is the IUPAC name of 2-[2-[(2-methoxyethylamino)methyl]phenyl]sulfanyl-1H-pyrimidin-6-one?
The IUPAC name of 2-[2-[(2-methoxyethylamino)methyl]phenyl]sulfanyl-1H-pyrimidin-6-one (CID 63807968) is 2-[2-[(2-methoxyethylamino)methyl]phenyl]sulfanyl-1H-pyrimidin-6-one.
What is the SMILES notation for 2-[2-[(2-methoxyethylamino)methyl]phenyl]sulfanyl-1H-pyrimidin-6-one?
The canonical SMILES for 2-[2-[(2-methoxyethylamino)methyl]phenyl]sulfanyl-1H-pyrimidin-6-one is COCCNCc1ccccc1Sc1nccc(=O)[nH]1.
What is the InChIKey of 2-[2-[(2-methoxyethylamino)methyl]phenyl]sulfanyl-1H-pyrimidin-6-one?
The InChIKey is LZYBNEFWLYEVDN-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17N3O2S/c1-19-9-8-15-10-11-4-2-3-5-12(11)20-14-16-7-6-13(18)17-14/h2-7,15H,8-10H2,1H3,(H,16,17,18).
What are the key properties of 2-[2-[(2-methoxyethylamino)methyl]phenyl]sulfanyl-1H-pyrimidin-6-one?
2-[2-[(2-methoxyethylamino)methyl]phenyl]sulfanyl-1H-pyrimidin-6-one has a molecular weight of 291.38 g/mol, XLogP of 1.66, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[(2-methoxyethylamino)methyl]phenyl]sulfanyl-1H-pyrimidin-6-one is sourced from PubChem (CID 63807968), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).