6-[(2-hydroxy-5-methoxyphenyl)methyl]-1,5,7,8-tetrahydropyrido[4,3-d]pyrimidine-2-thione

C15H17N3O2S — CID 24929710

IUPAC6-[(2-hydroxy-5-methoxyphenyl)methyl]-1,5,7,8-tetrahydropyrido[4,3-d]pyrimidine-2-thione
SMILESCOc1ccc(O)c(CN2CCc3[nH]c(=S)ncc3C2)c1
InChIInChI=1S/C15H17N3O2S/c1-20-12-2-3-14(19)10(6-12)8-18-5-4-13-11(9-18)7-16-15(21)17-13/h2-3,6-7,19H,4-5,8-9H2,1H3,(H,16,17,21)
InChIKeyUMBPDUNQOBHZFX-UHFFFAOYSA-N
MW303.39 g/mol
LogP2.41
Rot. Bonds3

About 6-[(2-hydroxy-5-methoxyphenyl)methyl]-1,5,7,8-tetrahydropyrido[4,3-d]pyrimidine-2-thione

6-[(2-hydroxy-5-methoxyphenyl)methyl]-1,5,7,8-tetrahydropyrido[4,3-d]pyrimidine-2-thione (PubChem CID 24929710) has the molecular formula C15H17N3O2S and a molecular weight of 303.39 g/mol. Its IUPAC name is 6-[(2-hydroxy-5-methoxyphenyl)methyl]-1,5,7,8-tetrahydropyrido[4,3-d]pyrimidine-2-thione.

Molecular Properties

Compound Name6-[(2-hydroxy-5-methoxyphenyl)methyl]-1,5,7,8-tetrahydropyrido[4,3-d]pyrimidine-2-thione
PubChem CID24929710
Molecular FormulaC15H17N3O2S
Molecular Weight303.39 g/mol
Exact Mass303.10
IUPAC Name6-[(2-hydroxy-5-methoxyphenyl)methyl]-1,5,7,8-tetrahydropyrido[4,3-d]pyrimidine-2-thione
SMILESCOc1ccc(O)c(CN2CCc3[nH]c(=S)ncc3C2)c1
InChIInChI=1S/C15H17N3O2S/c1-20-12-2-3-14(19)10(6-12)8-18-5-4-13-11(9-18)7-16-15(21)17-13/h2-3,6-7,19H,4-5,8-9H2,1H3,(H,16,17,21)
InChIKeyUMBPDUNQOBHZFX-UHFFFAOYSA-N
XLogP2.41
TPSA61.38 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.39
LogP ≤ 52.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 6-[(2-hydroxy-5-methoxyphenyl)methyl]-1,5,7,8-tetrahydropyrido[4,3-d]pyrimidine-2-thione?
The IUPAC name of 6-[(2-hydroxy-5-methoxyphenyl)methyl]-1,5,7,8-tetrahydropyrido[4,3-d]pyrimidine-2-thione (CID 24929710) is 6-[(2-hydroxy-5-methoxyphenyl)methyl]-1,5,7,8-tetrahydropyrido[4,3-d]pyrimidine-2-thione.
What is the SMILES notation for 6-[(2-hydroxy-5-methoxyphenyl)methyl]-1,5,7,8-tetrahydropyrido[4,3-d]pyrimidine-2-thione?
The canonical SMILES for 6-[(2-hydroxy-5-methoxyphenyl)methyl]-1,5,7,8-tetrahydropyrido[4,3-d]pyrimidine-2-thione is COc1ccc(O)c(CN2CCc3[nH]c(=S)ncc3C2)c1.
What is the InChIKey of 6-[(2-hydroxy-5-methoxyphenyl)methyl]-1,5,7,8-tetrahydropyrido[4,3-d]pyrimidine-2-thione?
The InChIKey is UMBPDUNQOBHZFX-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17N3O2S/c1-20-12-2-3-14(19)10(6-12)8-18-5-4-13-11(9-18)7-16-15(21)17-13/h2-3,6-7,19H,4-5,8-9H2,1H3,(H,16,17,21).
What are the key properties of 6-[(2-hydroxy-5-methoxyphenyl)methyl]-1,5,7,8-tetrahydropyrido[4,3-d]pyrimidine-2-thione?
6-[(2-hydroxy-5-methoxyphenyl)methyl]-1,5,7,8-tetrahydropyrido[4,3-d]pyrimidine-2-thione has a molecular weight of 303.39 g/mol, XLogP of 2.41, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[(2-hydroxy-5-methoxyphenyl)methyl]-1,5,7,8-tetrahydropyrido[4,3-d]pyrimidine-2-thione is sourced from PubChem (CID 24929710), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).