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

C15H17N3O2S — CID 24925770

IUPAC6-[(2-hydroxy-5-methylphenyl)methyl]-2-sulfanylidene-1,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one
SMILESCc1ccc(O)c(CN2CCc3[nH]c(=S)[nH]c(=O)c3C2)c1
InChIInChI=1S/C15H17N3O2S/c1-9-2-3-13(19)10(6-9)7-18-5-4-12-11(8-18)14(20)17-15(21)16-12/h2-3,6,19H,4-5,7-8H2,1H3,(H2,16,17,20,21)
InChIKeyZQAAQXDJZUOEQK-UHFFFAOYSA-N
MW303.39 g/mol
LogP2.00
Rot. Bonds2

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

6-[(2-hydroxy-5-methylphenyl)methyl]-2-sulfanylidene-1,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one (PubChem CID 24925770) has the molecular formula C15H17N3O2S and a molecular weight of 303.39 g/mol. Its IUPAC name is 6-[(2-hydroxy-5-methylphenyl)methyl]-2-sulfanylidene-1,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one.

Molecular Properties

Compound Name6-[(2-hydroxy-5-methylphenyl)methyl]-2-sulfanylidene-1,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one
PubChem CID24925770
Molecular FormulaC15H17N3O2S
Molecular Weight303.39 g/mol
Exact Mass303.10
IUPAC Name6-[(2-hydroxy-5-methylphenyl)methyl]-2-sulfanylidene-1,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one
SMILESCc1ccc(O)c(CN2CCc3[nH]c(=S)[nH]c(=O)c3C2)c1
InChIInChI=1S/C15H17N3O2S/c1-9-2-3-13(19)10(6-9)7-18-5-4-12-11(8-18)14(20)17-15(21)16-12/h2-3,6,19H,4-5,7-8H2,1H3,(H2,16,17,20,21)
InChIKeyZQAAQXDJZUOEQK-UHFFFAOYSA-N
XLogP2.00
TPSA72.12 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.39
LogP ≤ 52.00
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

6-(2-Hydroxyphenyl)-2-sulfanylidene-2,3-dihydropyrimidin-4(1H)-one
CID 1204322
6-[(2-Fluoro-6-methoxyphenyl)methyl]-2-sulfanylidene-1,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one
CID 24925623
6-[(3-Fluoro-2-hydroxyphenyl)methyl]-2-sulfanylidene-1,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one
CID 24926796
7-[(3-Fluoro-2-hydroxyphenyl)methyl]-2-sulfanylidene-1,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one
CID 24934442
5-[[(2-hydroxy-3,5-dimethylphenyl)methyl-methylamino]methyl]-6-methyl-1H-pyrimidine-2,4-dione
CID 266648
6-(2-methoxybenzyl)-2-thioxo-2,3,5,6,7,8-hexahydropyrido[4,3-d]pyrimidin-4(1H)-one
CID 24925853
1-(3-Aminopropyl)-6-(2-methoxy-5-methylphenyl)-2-sulfanylidenepyrimidin-4-one
CID 71524708
2-[6-(2-Hydroxyphenyl)-4-oxo-2-sulfanylidenepyrimidin-1-yl]acetamide
CID 89557359
6-(2-Hydroxyphenyl)-1-(2-methoxyethyl)-2-sulfanylidenepyrimidin-4-one
CID 89558005
1-(2-Hydroxyethyl)-6-(2-hydroxyphenyl)-2-sulfanylidenepyrimidin-4-one
CID 89558033
[4-(4-hydroxy-3-methylphenyl)-6-methyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidin-5-yl]-piperidin-1-ylmethanone
CID 174192170
6-cyclohexyl-1-[2-(4-hydroxyphenyl)ethyl]-2-sulfanylidene-7,8-dihydro-5H-pyrimido[4,5-d]pyrimidin-4-one
CID 4907058

Frequently Asked Questions

What is the IUPAC name of 6-[(2-hydroxy-5-methylphenyl)methyl]-2-sulfanylidene-1,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one?
The IUPAC name of 6-[(2-hydroxy-5-methylphenyl)methyl]-2-sulfanylidene-1,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one (CID 24925770) is 6-[(2-hydroxy-5-methylphenyl)methyl]-2-sulfanylidene-1,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one.
What is the SMILES notation for 6-[(2-hydroxy-5-methylphenyl)methyl]-2-sulfanylidene-1,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one?
The canonical SMILES for 6-[(2-hydroxy-5-methylphenyl)methyl]-2-sulfanylidene-1,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one is Cc1ccc(O)c(CN2CCc3[nH]c(=S)[nH]c(=O)c3C2)c1.
What is the InChIKey of 6-[(2-hydroxy-5-methylphenyl)methyl]-2-sulfanylidene-1,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one?
The InChIKey is ZQAAQXDJZUOEQK-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17N3O2S/c1-9-2-3-13(19)10(6-9)7-18-5-4-12-11(8-18)14(20)17-15(21)16-12/h2-3,6,19H,4-5,7-8H2,1H3,(H2,16,17,20,21).
What are the key properties of 6-[(2-hydroxy-5-methylphenyl)methyl]-2-sulfanylidene-1,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one?
6-[(2-hydroxy-5-methylphenyl)methyl]-2-sulfanylidene-1,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one has a molecular weight of 303.39 g/mol, XLogP of 2.00, 2 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[(2-hydroxy-5-methylphenyl)methyl]-2-sulfanylidene-1,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one is sourced from PubChem (CID 24925770), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).