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

C18H23N3O2S — CID 24928240

IUPAC6-[(2,3-diethoxyphenyl)methyl]-1,5,7,8-tetrahydropyrido[4,3-d]pyrimidine-2-thione
SMILESCCOc1cccc(CN2CCc3[nH]c(=S)ncc3C2)c1OCC
InChIInChI=1S/C18H23N3O2S/c1-3-22-16-7-5-6-13(17(16)23-4-2)11-21-9-8-15-14(12-21)10-19-18(24)20-15/h5-7,10H,3-4,8-9,11-12H2,1-2H3,(H,19,20,24)
InChIKeyTXTDEAOPDDMTPE-UHFFFAOYSA-N
MW345.47 g/mol
LogP3.49
Rot. Bonds6

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

6-[(2,3-diethoxyphenyl)methyl]-1,5,7,8-tetrahydropyrido[4,3-d]pyrimidine-2-thione (PubChem CID 24928240) has the molecular formula C18H23N3O2S and a molecular weight of 345.47 g/mol. Its IUPAC name is 6-[(2,3-diethoxyphenyl)methyl]-1,5,7,8-tetrahydropyrido[4,3-d]pyrimidine-2-thione.

Molecular Properties

Compound Name6-[(2,3-diethoxyphenyl)methyl]-1,5,7,8-tetrahydropyrido[4,3-d]pyrimidine-2-thione
PubChem CID24928240
Molecular FormulaC18H23N3O2S
Molecular Weight345.47 g/mol
Exact Mass345.15
IUPAC Name6-[(2,3-diethoxyphenyl)methyl]-1,5,7,8-tetrahydropyrido[4,3-d]pyrimidine-2-thione
SMILESCCOc1cccc(CN2CCc3[nH]c(=S)ncc3C2)c1OCC
InChIInChI=1S/C18H23N3O2S/c1-3-22-16-7-5-6-13(17(16)23-4-2)11-21-9-8-15-14(12-21)10-19-18(24)20-15/h5-7,10H,3-4,8-9,11-12H2,1-2H3,(H,19,20,24)
InChIKeyTXTDEAOPDDMTPE-UHFFFAOYSA-N
XLogP3.49
TPSA50.38 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.47
LogP ≤ 53.49
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-[(2,3-diethoxyphenyl)methyl]-1,5,7,8-tetrahydropyrido[4,3-d]pyrimidine-2-thione?
The IUPAC name of 6-[(2,3-diethoxyphenyl)methyl]-1,5,7,8-tetrahydropyrido[4,3-d]pyrimidine-2-thione (CID 24928240) is 6-[(2,3-diethoxyphenyl)methyl]-1,5,7,8-tetrahydropyrido[4,3-d]pyrimidine-2-thione.
What is the SMILES notation for 6-[(2,3-diethoxyphenyl)methyl]-1,5,7,8-tetrahydropyrido[4,3-d]pyrimidine-2-thione?
The canonical SMILES for 6-[(2,3-diethoxyphenyl)methyl]-1,5,7,8-tetrahydropyrido[4,3-d]pyrimidine-2-thione is CCOc1cccc(CN2CCc3[nH]c(=S)ncc3C2)c1OCC.
What is the InChIKey of 6-[(2,3-diethoxyphenyl)methyl]-1,5,7,8-tetrahydropyrido[4,3-d]pyrimidine-2-thione?
The InChIKey is TXTDEAOPDDMTPE-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H23N3O2S/c1-3-22-16-7-5-6-13(17(16)23-4-2)11-21-9-8-15-14(12-21)10-19-18(24)20-15/h5-7,10H,3-4,8-9,11-12H2,1-2H3,(H,19,20,24).
What are the key properties of 6-[(2,3-diethoxyphenyl)methyl]-1,5,7,8-tetrahydropyrido[4,3-d]pyrimidine-2-thione?
6-[(2,3-diethoxyphenyl)methyl]-1,5,7,8-tetrahydropyrido[4,3-d]pyrimidine-2-thione has a molecular weight of 345.47 g/mol, XLogP of 3.49, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[(2,3-diethoxyphenyl)methyl]-1,5,7,8-tetrahydropyrido[4,3-d]pyrimidine-2-thione is sourced from PubChem (CID 24928240), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).