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

C18H23N3O3S — CID 24924573

IUPAC6-[(2,4-diethoxyphenyl)methyl]-2-sulfanylidene-1,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one
SMILESCCOc1ccc(CN2CCc3[nH]c(=S)[nH]c(=O)c3C2)c(OCC)c1
InChIInChI=1S/C18H23N3O3S/c1-3-23-13-6-5-12(16(9-13)24-4-2)10-21-8-7-15-14(11-21)17(22)20-18(25)19-15/h5-6,9H,3-4,7-8,10-11H2,1-2H3,(H2,19,20,22,25)
InChIKeyQZELXCUUFXPNJF-UHFFFAOYSA-N
MW361.47 g/mol
LogP2.79
Rot. Bonds6

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

6-[(2,4-diethoxyphenyl)methyl]-2-sulfanylidene-1,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one (PubChem CID 24924573) has the molecular formula C18H23N3O3S and a molecular weight of 361.47 g/mol. Its IUPAC name is 6-[(2,4-diethoxyphenyl)methyl]-2-sulfanylidene-1,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one.

Molecular Properties

Compound Name6-[(2,4-diethoxyphenyl)methyl]-2-sulfanylidene-1,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one
PubChem CID24924573
Molecular FormulaC18H23N3O3S
Molecular Weight361.47 g/mol
Exact Mass361.15
IUPAC Name6-[(2,4-diethoxyphenyl)methyl]-2-sulfanylidene-1,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one
SMILESCCOc1ccc(CN2CCc3[nH]c(=S)[nH]c(=O)c3C2)c(OCC)c1
InChIInChI=1S/C18H23N3O3S/c1-3-23-13-6-5-12(16(9-13)24-4-2)10-21-8-7-15-14(11-21)17(22)20-18(25)19-15/h5-6,9H,3-4,7-8,10-11H2,1-2H3,(H2,19,20,22,25)
InChIKeyQZELXCUUFXPNJF-UHFFFAOYSA-N
XLogP2.79
TPSA70.35 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.47
LogP ≤ 52.79
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
6-(5-Fluoro-2,4-dimethoxyphenyl)-1-(2-hydroxyethyl)-2-sulfanylidenepyrimidin-4-one
CID 89557770

Frequently Asked Questions

What is the IUPAC name of 6-[(2,4-diethoxyphenyl)methyl]-2-sulfanylidene-1,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one?
The IUPAC name of 6-[(2,4-diethoxyphenyl)methyl]-2-sulfanylidene-1,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one (CID 24924573) is 6-[(2,4-diethoxyphenyl)methyl]-2-sulfanylidene-1,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one.
What is the SMILES notation for 6-[(2,4-diethoxyphenyl)methyl]-2-sulfanylidene-1,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one?
The canonical SMILES for 6-[(2,4-diethoxyphenyl)methyl]-2-sulfanylidene-1,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one is CCOc1ccc(CN2CCc3[nH]c(=S)[nH]c(=O)c3C2)c(OCC)c1.
What is the InChIKey of 6-[(2,4-diethoxyphenyl)methyl]-2-sulfanylidene-1,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one?
The InChIKey is QZELXCUUFXPNJF-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H23N3O3S/c1-3-23-13-6-5-12(16(9-13)24-4-2)10-21-8-7-15-14(11-21)17(22)20-18(25)19-15/h5-6,9H,3-4,7-8,10-11H2,1-2H3,(H2,19,20,22,25).
What are the key properties of 6-[(2,4-diethoxyphenyl)methyl]-2-sulfanylidene-1,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one?
6-[(2,4-diethoxyphenyl)methyl]-2-sulfanylidene-1,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one has a molecular weight of 361.47 g/mol, XLogP of 2.79, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[(2,4-diethoxyphenyl)methyl]-2-sulfanylidene-1,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one is sourced from PubChem (CID 24924573), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).