5-[(2-methylsulfanyl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl)methyl]benzene-1,2,4-triol

C15H17N3O3S — CID 24928418

IUPAC5-[(2-methylsulfanyl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl)methyl]benzene-1,2,4-triol
SMILESCSc1ncc2c(n1)CCN(Cc1cc(O)c(O)cc1O)C2
InChIInChI=1S/C15H17N3O3S/c1-22-15-16-6-10-8-18(3-2-11(10)17-15)7-9-4-13(20)14(21)5-12(9)19/h4-6,19-21H,2-3,7-8H2,1H3
InChIKeyBAYOQMAESPGXST-UHFFFAOYSA-N
MW319.39 g/mol
LogP1.87
Rot. Bonds3

About 5-[(2-methylsulfanyl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl)methyl]benzene-1,2,4-triol

5-[(2-methylsulfanyl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl)methyl]benzene-1,2,4-triol (PubChem CID 24928418) has the molecular formula C15H17N3O3S and a molecular weight of 319.39 g/mol. Its IUPAC name is 5-[(2-methylsulfanyl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl)methyl]benzene-1,2,4-triol.

Molecular Properties

Compound Name5-[(2-methylsulfanyl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl)methyl]benzene-1,2,4-triol
PubChem CID24928418
Molecular FormulaC15H17N3O3S
Molecular Weight319.39 g/mol
Exact Mass319.10
IUPAC Name5-[(2-methylsulfanyl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl)methyl]benzene-1,2,4-triol
SMILESCSc1ncc2c(n1)CCN(Cc1cc(O)c(O)cc1O)C2
InChIInChI=1S/C15H17N3O3S/c1-22-15-16-6-10-8-18(3-2-11(10)17-15)7-9-4-13(20)14(21)5-12(9)19/h4-6,19-21H,2-3,7-8H2,1H3
InChIKeyBAYOQMAESPGXST-UHFFFAOYSA-N
XLogP1.87
TPSA89.71 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.39
LogP ≤ 51.87
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}, {'alert_name': 'catechol_A(92)', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}, {'alert_name': 'hydroquinone', 'substructure': 'N/A'}

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Related Compounds

6-[(2,6-dichloro-3-pyridinyl)methyl]-2-methylsulfanyl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine
CID 24916718
6-[(1-ethyl-5-methylpyrazol-4-yl)methyl]-2-methylsulfanyl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine
CID 24911993
6-[(2-fluoro-3-pyridinyl)methyl]-2-methylsulfanyl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine
CID 24913085
6-[(4-methyl-3-pyridinyl)methyl]-2-methylsulfanyl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine
CID 24917074
2-[(2-methylsulfanyl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl)methyl]benzonitrile
CID 24929300
6-[(5-tert-butyl-1H-pyrazol-4-yl)methyl]-2-methylsulfanyl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine
CID 24916340
6-[(5-methyl-1H-pyrazol-3-yl)methyl]-2-methylsulfanyl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine
CID 24910166
2-methylsulfanyl-6-[(2,3,6-trifluorophenyl)methyl]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine
CID 24928187
6-[(2-methylpyrazol-3-yl)methyl]-2-methylsulfanyl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine
CID 24913379
6-[(4-methyl-2-phenylpyrimidin-5-yl)methyl]-2-methylsulfanyl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine
CID 24912602
4-methyl-2-[(2-methylsulfanyl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl)methyl]-1,3-thiazole
CID 24909119
6-[(5-chloro-1H-indol-3-yl)methyl]-2-methylsulfanyl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine
CID 24910334

Frequently Asked Questions

What is the IUPAC name of 5-[(2-methylsulfanyl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl)methyl]benzene-1,2,4-triol?
The IUPAC name of 5-[(2-methylsulfanyl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl)methyl]benzene-1,2,4-triol (CID 24928418) is 5-[(2-methylsulfanyl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl)methyl]benzene-1,2,4-triol.
What is the SMILES notation for 5-[(2-methylsulfanyl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl)methyl]benzene-1,2,4-triol?
The canonical SMILES for 5-[(2-methylsulfanyl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl)methyl]benzene-1,2,4-triol is CSc1ncc2c(n1)CCN(Cc1cc(O)c(O)cc1O)C2.
What is the InChIKey of 5-[(2-methylsulfanyl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl)methyl]benzene-1,2,4-triol?
The InChIKey is BAYOQMAESPGXST-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17N3O3S/c1-22-15-16-6-10-8-18(3-2-11(10)17-15)7-9-4-13(20)14(21)5-12(9)19/h4-6,19-21H,2-3,7-8H2,1H3.
What are the key properties of 5-[(2-methylsulfanyl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl)methyl]benzene-1,2,4-triol?
5-[(2-methylsulfanyl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl)methyl]benzene-1,2,4-triol has a molecular weight of 319.39 g/mol, XLogP of 1.87, 3 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(2-methylsulfanyl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl)methyl]benzene-1,2,4-triol is sourced from PubChem (CID 24928418), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).