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

C16H19N3O4S — CID 24926103

IUPAC6-[(3-hydroxy-4,5-dimethoxyphenyl)methyl]-2-sulfanylidene-1,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one
SMILESCOc1cc(CN2CCc3[nH]c(=S)[nH]c(=O)c3C2)cc(O)c1OC
InChIInChI=1S/C16H19N3O4S/c1-22-13-6-9(5-12(20)14(13)23-2)7-19-4-3-11-10(8-19)15(21)18-16(24)17-11/h5-6,20H,3-4,7-8H2,1-2H3,(H2,17,18,21,24)
InChIKeyXPJUOHUTCVAJGM-UHFFFAOYSA-N
MW349.41 g/mol
LogP1.71
Rot. Bonds4

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

6-[(3-hydroxy-4,5-dimethoxyphenyl)methyl]-2-sulfanylidene-1,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one (PubChem CID 24926103) has the molecular formula C16H19N3O4S and a molecular weight of 349.41 g/mol. Its IUPAC name is 6-[(3-hydroxy-4,5-dimethoxyphenyl)methyl]-2-sulfanylidene-1,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one.

Molecular Properties

Compound Name6-[(3-hydroxy-4,5-dimethoxyphenyl)methyl]-2-sulfanylidene-1,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one
PubChem CID24926103
Molecular FormulaC16H19N3O4S
Molecular Weight349.41 g/mol
Exact Mass349.11
IUPAC Name6-[(3-hydroxy-4,5-dimethoxyphenyl)methyl]-2-sulfanylidene-1,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one
SMILESCOc1cc(CN2CCc3[nH]c(=S)[nH]c(=O)c3C2)cc(O)c1OC
InChIInChI=1S/C16H19N3O4S/c1-22-13-6-9(5-12(20)14(13)23-2)7-19-4-3-11-10(8-19)15(21)18-16(24)17-11/h5-6,20H,3-4,7-8H2,1-2H3,(H2,17,18,21,24)
InChIKeyXPJUOHUTCVAJGM-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

4-(3-hydroxy-4-methoxyphenyl)-6-(3,4,5-trimethoxyphenyl)-3,4-dihydro-1H-pyrimidine-2-thione
CID 25111255
N,N-diethyl-4-(3-hydroxy-4-methoxyphenyl)-6-methyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxamide
CID 156020833
CID 44246403
CID 44246403
ethyl 4-(4-hydroxy-3,5-dimethoxyphenyl)-6-methyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 17469863
4-hydroxy-N-[(4-hydroxy-3,5-dimethoxyphenyl)methyl]-6-oxo-1,3-diphenyl-2-sulfanylidenepyrimidine-5-carboxamide
CID 155551829
6-Hydroxy-2-sulfanyl-4-(3,4,5-trimethoxyphenyl)pyrimidine-5-carbonitrile
CID 1969566
8-Ethyl-11-(3-hydroxy-4-methoxyphenyl)-7-sulfanylidene-6,8,10,12-tetrazatricyclo[7.4.0.02,6]tridec-1(9)-en-13-one
CID 44514282
(5Z)-6-hydroxy-5-(4-hydroxy-3,5-dimethoxybenzylidene)-3-(4-methoxybenzyl)pyrimidine-2,4(3H,5H)-dione
CID 5508868
(5E)-5-[(4-hydroxy-3,5-dimethoxyphenyl)methylidene]-1-[(4-methoxyphenyl)methyl]-1,3-diazinane-2,4,6-trione
CID 5291605
1-ethyl-5-(4-hydroxy-3,5-dimethoxybenzylidene)-2-thioxodihydro-4,6(1H,5H)-pyrimidinedione
CID 5343425
1-benzyl-5-(4-hydroxy-3,5-dimethoxybenzylidene)-2,4,6(1H,3H,5H)-pyrimidinetrione
CID 5735944
6-[4-[(2,4-Dihydroxy-5-methoxybenzylamino)butylamino]methyl]uracil
CID 25210543

Frequently Asked Questions

What is the IUPAC name of 6-[(3-hydroxy-4,5-dimethoxyphenyl)methyl]-2-sulfanylidene-1,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one?
The IUPAC name of 6-[(3-hydroxy-4,5-dimethoxyphenyl)methyl]-2-sulfanylidene-1,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one (CID 24926103) is 6-[(3-hydroxy-4,5-dimethoxyphenyl)methyl]-2-sulfanylidene-1,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one.
What is the SMILES notation for 6-[(3-hydroxy-4,5-dimethoxyphenyl)methyl]-2-sulfanylidene-1,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one?
The canonical SMILES for 6-[(3-hydroxy-4,5-dimethoxyphenyl)methyl]-2-sulfanylidene-1,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one is COc1cc(CN2CCc3[nH]c(=S)[nH]c(=O)c3C2)cc(O)c1OC.
What is the InChIKey of 6-[(3-hydroxy-4,5-dimethoxyphenyl)methyl]-2-sulfanylidene-1,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one?
The InChIKey is XPJUOHUTCVAJGM-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19N3O4S/c1-22-13-6-9(5-12(20)14(13)23-2)7-19-4-3-11-10(8-19)15(21)18-16(24)17-11/h5-6,20H,3-4,7-8H2,1-2H3,(H2,17,18,21,24).
What are the key properties of 6-[(3-hydroxy-4,5-dimethoxyphenyl)methyl]-2-sulfanylidene-1,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one?
6-[(3-hydroxy-4,5-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-[(3-hydroxy-4,5-dimethoxyphenyl)methyl]-2-sulfanylidene-1,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one is sourced from PubChem (CID 24926103), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).