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

C17H21N3O2S — CID 24929353

IUPAC6-[(2-ethoxy-3-methoxyphenyl)methyl]-1,5,7,8-tetrahydropyrido[4,3-d]pyrimidine-2-thione
SMILESCCOc1c(CN2CCc3[nH]c(=S)ncc3C2)cccc1OC
InChIInChI=1S/C17H21N3O2S/c1-3-22-16-12(5-4-6-15(16)21-2)10-20-8-7-14-13(11-20)9-18-17(23)19-14/h4-6,9H,3,7-8,10-11H2,1-2H3,(H,18,19,23)
InChIKeyMVWXRYAHERDZBW-UHFFFAOYSA-N
MW331.44 g/mol
LogP3.10
Rot. Bonds5

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

6-[(2-ethoxy-3-methoxyphenyl)methyl]-1,5,7,8-tetrahydropyrido[4,3-d]pyrimidine-2-thione (PubChem CID 24929353) has the molecular formula C17H21N3O2S and a molecular weight of 331.44 g/mol. Its IUPAC name is 6-[(2-ethoxy-3-methoxyphenyl)methyl]-1,5,7,8-tetrahydropyrido[4,3-d]pyrimidine-2-thione.

Molecular Properties

Compound Name6-[(2-ethoxy-3-methoxyphenyl)methyl]-1,5,7,8-tetrahydropyrido[4,3-d]pyrimidine-2-thione
PubChem CID24929353
Molecular FormulaC17H21N3O2S
Molecular Weight331.44 g/mol
Exact Mass331.14
IUPAC Name6-[(2-ethoxy-3-methoxyphenyl)methyl]-1,5,7,8-tetrahydropyrido[4,3-d]pyrimidine-2-thione
SMILESCCOc1c(CN2CCc3[nH]c(=S)ncc3C2)cccc1OC
InChIInChI=1S/C17H21N3O2S/c1-3-22-16-12(5-4-6-15(16)21-2)10-20-8-7-14-13(11-20)9-18-17(23)19-14/h4-6,9H,3,7-8,10-11H2,1-2H3,(H,18,19,23)
InChIKeyMVWXRYAHERDZBW-UHFFFAOYSA-N
XLogP3.10
TPSA50.38 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.44
LogP ≤ 53.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 6-[(2-ethoxy-3-methoxyphenyl)methyl]-1,5,7,8-tetrahydropyrido[4,3-d]pyrimidine-2-thione?
The IUPAC name of 6-[(2-ethoxy-3-methoxyphenyl)methyl]-1,5,7,8-tetrahydropyrido[4,3-d]pyrimidine-2-thione (CID 24929353) is 6-[(2-ethoxy-3-methoxyphenyl)methyl]-1,5,7,8-tetrahydropyrido[4,3-d]pyrimidine-2-thione.
What is the SMILES notation for 6-[(2-ethoxy-3-methoxyphenyl)methyl]-1,5,7,8-tetrahydropyrido[4,3-d]pyrimidine-2-thione?
The canonical SMILES for 6-[(2-ethoxy-3-methoxyphenyl)methyl]-1,5,7,8-tetrahydropyrido[4,3-d]pyrimidine-2-thione is CCOc1c(CN2CCc3[nH]c(=S)ncc3C2)cccc1OC.
What is the InChIKey of 6-[(2-ethoxy-3-methoxyphenyl)methyl]-1,5,7,8-tetrahydropyrido[4,3-d]pyrimidine-2-thione?
The InChIKey is MVWXRYAHERDZBW-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21N3O2S/c1-3-22-16-12(5-4-6-15(16)21-2)10-20-8-7-14-13(11-20)9-18-17(23)19-14/h4-6,9H,3,7-8,10-11H2,1-2H3,(H,18,19,23).
What are the key properties of 6-[(2-ethoxy-3-methoxyphenyl)methyl]-1,5,7,8-tetrahydropyrido[4,3-d]pyrimidine-2-thione?
6-[(2-ethoxy-3-methoxyphenyl)methyl]-1,5,7,8-tetrahydropyrido[4,3-d]pyrimidine-2-thione has a molecular weight of 331.44 g/mol, XLogP of 3.10, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[(2-ethoxy-3-methoxyphenyl)methyl]-1,5,7,8-tetrahydropyrido[4,3-d]pyrimidine-2-thione is sourced from PubChem (CID 24929353), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).