6-[(2,4-dimethoxy-3-methylphenyl)methyl]-2-sulfanylidene-1,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one

C17H21N3O3S — CID 24924657

IUPAC6-[(2,4-dimethoxy-3-methylphenyl)methyl]-2-sulfanylidene-1,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one
SMILESCOc1ccc(CN2CCc3[nH]c(=S)[nH]c(=O)c3C2)c(OC)c1C
InChIInChI=1S/C17H21N3O3S/c1-10-14(22-2)5-4-11(15(10)23-3)8-20-7-6-13-12(9-20)16(21)19-17(24)18-13/h4-5H,6-9H2,1-3H3,(H2,18,19,21,24)
InChIKeyGDPXPOJXXBTJTH-UHFFFAOYSA-N
MW347.44 g/mol
LogP2.32
Rot. Bonds4

About 6-[(2,4-dimethoxy-3-methylphenyl)methyl]-2-sulfanylidene-1,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one

6-[(2,4-dimethoxy-3-methylphenyl)methyl]-2-sulfanylidene-1,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one (PubChem CID 24924657) has the molecular formula C17H21N3O3S and a molecular weight of 347.44 g/mol. Its IUPAC name is 6-[(2,4-dimethoxy-3-methylphenyl)methyl]-2-sulfanylidene-1,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one.

Molecular Properties

Compound Name6-[(2,4-dimethoxy-3-methylphenyl)methyl]-2-sulfanylidene-1,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one
PubChem CID24924657
Molecular FormulaC17H21N3O3S
Molecular Weight347.44 g/mol
Exact Mass347.13
IUPAC Name6-[(2,4-dimethoxy-3-methylphenyl)methyl]-2-sulfanylidene-1,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one
SMILESCOc1ccc(CN2CCc3[nH]c(=S)[nH]c(=O)c3C2)c(OC)c1C
InChIInChI=1S/C17H21N3O3S/c1-10-14(22-2)5-4-11(15(10)23-3)8-20-7-6-13-12(9-20)16(21)19-17(24)18-13/h4-5H,6-9H2,1-3H3,(H2,18,19,21,24)
InChIKeyGDPXPOJXXBTJTH-UHFFFAOYSA-N
XLogP2.32
TPSA70.35 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.44
LogP ≤ 52.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

N-(2-aminoethyl)-2-[6-(2,4-dimethoxyphenyl)-4-oxo-2-sulfanylidenepyrimidin-1-yl]acetamide
CID 71568996
1-(2-Aminoethyl)-6-(2,4-dimethoxyphenyl)-2-sulfanylidenepyrimidin-4-one
CID 71571305
6-(2,4-Dimethoxyphenyl)-1-(2-hydroxyethyl)-2-thioxo-2,3-dihydropyrimidin-4(1H)-one
CID 86684674
6-(2,4-Dimethoxyphenyl)-1-(2-propan-2-yloxyethyl)-2-sulfanylidenepyrimidin-4-one
CID 89557836
2-[6-(2,4-Dimethoxyphenyl)-4-oxo-2-sulfanylidenepyrimidin-1-yl]acetamide
CID 89557987
1-[2-(3,5-dimethoxyphenyl)ethyl]-6-propyl-2-sulfanylidene-7,8-dihydro-5H-pyrimido[4,5-d]pyrimidin-4-one
CID 44246377
1-[2-(2,4-dimethoxyphenyl)ethyl]-6-propyl-2-sulfanylidene-7,8-dihydro-5H-pyrimido[4,5-d]pyrimidin-4-one
CID 44246373
1-[2-(2,6-dimethoxyphenyl)ethyl]-6-propyl-2-sulfanylidene-7,8-dihydro-5H-pyrimido[4,5-d]pyrimidin-4-one
CID 44246378
1-(2-Aminoethyl)-6-(5-fluoro-2,4-dimethoxyphenyl)-2-sulfanylidenepyrimidin-4-one
CID 89557241
1-(3-Aminopropyl)-6-(5-fluoro-2,4-dimethoxyphenyl)-2-sulfanylidenepyrimidin-4-one
CID 89557255
2-[6-(5-Fluoro-2,4-dimethoxyphenyl)-4-oxo-2-sulfanylidenepyrimidin-1-yl]acetamide
CID 89557605
[(2R)-1-amino-3-[6-(2,4-dimethoxyphenyl)-4-oxo-2-sulfanylidenepyrimidin-1-yl]propan-2-yl] 2,2,2-trifluoroacetate
CID 89557775

Frequently Asked Questions

What is the IUPAC name of 6-[(2,4-dimethoxy-3-methylphenyl)methyl]-2-sulfanylidene-1,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one?
The IUPAC name of 6-[(2,4-dimethoxy-3-methylphenyl)methyl]-2-sulfanylidene-1,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one (CID 24924657) is 6-[(2,4-dimethoxy-3-methylphenyl)methyl]-2-sulfanylidene-1,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one.
What is the SMILES notation for 6-[(2,4-dimethoxy-3-methylphenyl)methyl]-2-sulfanylidene-1,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one?
The canonical SMILES for 6-[(2,4-dimethoxy-3-methylphenyl)methyl]-2-sulfanylidene-1,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one is COc1ccc(CN2CCc3[nH]c(=S)[nH]c(=O)c3C2)c(OC)c1C.
What is the InChIKey of 6-[(2,4-dimethoxy-3-methylphenyl)methyl]-2-sulfanylidene-1,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one?
The InChIKey is GDPXPOJXXBTJTH-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21N3O3S/c1-10-14(22-2)5-4-11(15(10)23-3)8-20-7-6-13-12(9-20)16(21)19-17(24)18-13/h4-5H,6-9H2,1-3H3,(H2,18,19,21,24).
What are the key properties of 6-[(2,4-dimethoxy-3-methylphenyl)methyl]-2-sulfanylidene-1,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one?
6-[(2,4-dimethoxy-3-methylphenyl)methyl]-2-sulfanylidene-1,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one has a molecular weight of 347.44 g/mol, XLogP of 2.32, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[(2,4-dimethoxy-3-methylphenyl)methyl]-2-sulfanylidene-1,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one is sourced from PubChem (CID 24924657), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).