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

C16H19N3O4S — CID 24924993

IUPAC6-[(4-hydroxy-2,6-dimethoxyphenyl)methyl]-2-sulfanylidene-1,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one
SMILESCOc1cc(O)cc(OC)c1CN1CCc2[nH]c(=S)[nH]c(=O)c2C1
InChIInChI=1S/C16H19N3O4S/c1-22-13-5-9(20)6-14(23-2)11(13)8-19-4-3-12-10(7-19)15(21)18-16(24)17-12/h5-6,20H,3-4,7-8H2,1-2H3,(H2,17,18,21,24)
InChIKeyCQYLZXBTUJHESR-UHFFFAOYSA-N
MW349.41 g/mol
LogP1.71
Rot. Bonds4

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

6-[(4-hydroxy-2,6-dimethoxyphenyl)methyl]-2-sulfanylidene-1,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one (PubChem CID 24924993) has the molecular formula C16H19N3O4S and a molecular weight of 349.41 g/mol. Its IUPAC name is 6-[(4-hydroxy-2,6-dimethoxyphenyl)methyl]-2-sulfanylidene-1,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one.

Molecular Properties

Compound Name6-[(4-hydroxy-2,6-dimethoxyphenyl)methyl]-2-sulfanylidene-1,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one
PubChem CID24924993
Molecular FormulaC16H19N3O4S
Molecular Weight349.41 g/mol
Exact Mass349.11
IUPAC Name6-[(4-hydroxy-2,6-dimethoxyphenyl)methyl]-2-sulfanylidene-1,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one
SMILESCOc1cc(O)cc(OC)c1CN1CCc2[nH]c(=S)[nH]c(=O)c2C1
InChIInChI=1S/C16H19N3O4S/c1-22-13-5-9(20)6-14(23-2)11(13)8-19-4-3-12-10(7-19)15(21)18-16(24)17-12/h5-6,20H,3-4,7-8H2,1-2H3,(H2,17,18,21,24)
InChIKeyCQYLZXBTUJHESR-UHFFFAOYSA-N
XLogP1.71
TPSA90.58 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.41
LogP ≤ 51.71
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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
(2S)-2-[2-[6-(2,4-dimethoxyphenyl)-4-oxo-2-sulfanylidenepyrimidin-1-yl]ethylamino]propanamide;2,2,2-trifluoroacetic acid
CID 89557282
(2R)-2-[2-[6-(2,4-dimethoxyphenyl)-4-oxo-2-sulfanylidenepyrimidin-1-yl]ethylamino]propanamide;2,2,2-trifluoroacetic acid
CID 89557294

Frequently Asked Questions

What is the IUPAC name of 6-[(4-hydroxy-2,6-dimethoxyphenyl)methyl]-2-sulfanylidene-1,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one?
The IUPAC name of 6-[(4-hydroxy-2,6-dimethoxyphenyl)methyl]-2-sulfanylidene-1,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one (CID 24924993) is 6-[(4-hydroxy-2,6-dimethoxyphenyl)methyl]-2-sulfanylidene-1,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one.
What is the SMILES notation for 6-[(4-hydroxy-2,6-dimethoxyphenyl)methyl]-2-sulfanylidene-1,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one?
The canonical SMILES for 6-[(4-hydroxy-2,6-dimethoxyphenyl)methyl]-2-sulfanylidene-1,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one is COc1cc(O)cc(OC)c1CN1CCc2[nH]c(=S)[nH]c(=O)c2C1.
What is the InChIKey of 6-[(4-hydroxy-2,6-dimethoxyphenyl)methyl]-2-sulfanylidene-1,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one?
The InChIKey is CQYLZXBTUJHESR-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19N3O4S/c1-22-13-5-9(20)6-14(23-2)11(13)8-19-4-3-12-10(7-19)15(21)18-16(24)17-12/h5-6,20H,3-4,7-8H2,1-2H3,(H2,17,18,21,24).
What are the key properties of 6-[(4-hydroxy-2,6-dimethoxyphenyl)methyl]-2-sulfanylidene-1,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one?
6-[(4-hydroxy-2,6-dimethoxyphenyl)methyl]-2-sulfanylidene-1,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one has a molecular weight of 349.41 g/mol, XLogP of 1.71, 4 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[(4-hydroxy-2,6-dimethoxyphenyl)methyl]-2-sulfanylidene-1,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one is sourced from PubChem (CID 24924993), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).