1-(2-aminoethyl)-6-(2,4-dimethoxyphenyl)-2-sulfanylidenepyrimidin-4-one

C14H17N3O3S — CID 71571305

IUPAC1-(2-aminoethyl)-6-(2,4-dimethoxyphenyl)-2-sulfanylidenepyrimidin-4-one
SMILESCOc1ccc(-c2cc(=O)[nH]c(=S)n2CCN)c(OC)c1
InChIInChI=1S/C14H17N3O3S/c1-19-9-3-4-10(12(7-9)20-2)11-8-13(18)16-14(21)17(11)6-5-15/h3-4,7-8H,5-6,15H2,1-2H3,(H,16,18,21)
InChIKeyDEBGOBSRAFGHMO-UHFFFAOYSA-N
MW307.38 g/mol
LogP1.55
Rot. Bonds5

About 1-(2-aminoethyl)-6-(2,4-dimethoxyphenyl)-2-sulfanylidenepyrimidin-4-one

1-(2-aminoethyl)-6-(2,4-dimethoxyphenyl)-2-sulfanylidenepyrimidin-4-one (PubChem CID 71571305) has the molecular formula C14H17N3O3S and a molecular weight of 307.38 g/mol. Its IUPAC name is 1-(2-aminoethyl)-6-(2,4-dimethoxyphenyl)-2-sulfanylidenepyrimidin-4-one.

Molecular Properties

Compound Name1-(2-aminoethyl)-6-(2,4-dimethoxyphenyl)-2-sulfanylidenepyrimidin-4-one
PubChem CID71571305
Molecular FormulaC14H17N3O3S
Molecular Weight307.38 g/mol
Exact Mass307.10
IUPAC Name1-(2-aminoethyl)-6-(2,4-dimethoxyphenyl)-2-sulfanylidenepyrimidin-4-one
SMILESCOc1ccc(-c2cc(=O)[nH]c(=S)n2CCN)c(OC)c1
InChIInChI=1S/C14H17N3O3S/c1-19-9-3-4-10(12(7-9)20-2)11-8-13(18)16-14(21)17(11)6-5-15/h3-4,7-8H,5-6,15H2,1-2H3,(H,16,18,21)
InChIKeyDEBGOBSRAFGHMO-UHFFFAOYSA-N
XLogP1.55
TPSA82.27 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.38
LogP ≤ 51.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

4-(2,4-dimethoxyphenyl)-3-methyl-1H-imidazole-2-thione
CID 118671646
1-[(2S)-3-amino-2-hydroxypropyl]-6-(5-chloro-2-methoxyphenyl)-2-sulfanylidenepyrimidin-4-one
CID 71568993
3-amino-6-(2,4-dimethoxyphenyl)-1-(2-methoxyethyl)pyridin-2-one
CID 82467142
3-[4-(2,4-dimethoxyphenyl)-2-oxo-1,3-thiazol-3-yl]propanoic acid
CID 43286918
6-(2,4-dimethoxyphenyl)-1H-pyridin-2-one
CID 53217944
6-(5-chloro-2-methoxyphenyl)-1-(2-hydroxyheptyl)-2-sulfanylidenepyrimidin-4-one
CID 123552368
1-[(2,4-dimethoxyphenyl)methyl]-2-sulfanylidene-5H-pyrrolo[3,2-d]pyrimidin-4-one
CID 11536981
6-(4-aminooxy-2-methoxyphenyl)-1-methylpyridin-2-one
CID 130459288
5-(2,4-dimethoxyphenyl)-2-methyl-1-(2-morpholin-4-ylethyl)pyrrole-3-carboxamide
CID 3727459
1-(4-chlorophenyl)-5-(2,4-dimethoxyphenyl)-2-methylpyrrole-3-carboxylic acid
CID 10090633
N-[3-(6-methoxy-2-sulfanylidene-3H-benzimidazol-1-yl)propyl]methanesulfonamide
CID 106338210
CID 58223223
CID 58223223

Frequently Asked Questions

What is the IUPAC name of 1-(2-aminoethyl)-6-(2,4-dimethoxyphenyl)-2-sulfanylidenepyrimidin-4-one?
The IUPAC name of 1-(2-aminoethyl)-6-(2,4-dimethoxyphenyl)-2-sulfanylidenepyrimidin-4-one (CID 71571305) is 1-(2-aminoethyl)-6-(2,4-dimethoxyphenyl)-2-sulfanylidenepyrimidin-4-one.
What is the SMILES notation for 1-(2-aminoethyl)-6-(2,4-dimethoxyphenyl)-2-sulfanylidenepyrimidin-4-one?
The canonical SMILES for 1-(2-aminoethyl)-6-(2,4-dimethoxyphenyl)-2-sulfanylidenepyrimidin-4-one is COc1ccc(-c2cc(=O)[nH]c(=S)n2CCN)c(OC)c1.
What is the InChIKey of 1-(2-aminoethyl)-6-(2,4-dimethoxyphenyl)-2-sulfanylidenepyrimidin-4-one?
The InChIKey is DEBGOBSRAFGHMO-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17N3O3S/c1-19-9-3-4-10(12(7-9)20-2)11-8-13(18)16-14(21)17(11)6-5-15/h3-4,7-8H,5-6,15H2,1-2H3,(H,16,18,21).
What are the key properties of 1-(2-aminoethyl)-6-(2,4-dimethoxyphenyl)-2-sulfanylidenepyrimidin-4-one?
1-(2-aminoethyl)-6-(2,4-dimethoxyphenyl)-2-sulfanylidenepyrimidin-4-one has a molecular weight of 307.38 g/mol, XLogP of 1.55, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-aminoethyl)-6-(2,4-dimethoxyphenyl)-2-sulfanylidenepyrimidin-4-one is sourced from PubChem (CID 71571305), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).