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

C16H19N3O2S — CID 24928807

IUPAC6-[(2,5-dimethoxyphenyl)methyl]-1,5,7,8-tetrahydropyrido[4,3-d]pyrimidine-2-thione
SMILESCOc1ccc(OC)c(CN2CCc3[nH]c(=S)ncc3C2)c1
InChIInChI=1S/C16H19N3O2S/c1-20-13-3-4-15(21-2)11(7-13)9-19-6-5-14-12(10-19)8-17-16(22)18-14/h3-4,7-8H,5-6,9-10H2,1-2H3,(H,17,18,22)
InChIKeyUGURLLWNKGPGJQ-UHFFFAOYSA-N
MW317.41 g/mol
LogP2.71
Rot. Bonds4

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

6-[(2,5-dimethoxyphenyl)methyl]-1,5,7,8-tetrahydropyrido[4,3-d]pyrimidine-2-thione (PubChem CID 24928807) has the molecular formula C16H19N3O2S and a molecular weight of 317.41 g/mol. Its IUPAC name is 6-[(2,5-dimethoxyphenyl)methyl]-1,5,7,8-tetrahydropyrido[4,3-d]pyrimidine-2-thione.

Molecular Properties

Compound Name6-[(2,5-dimethoxyphenyl)methyl]-1,5,7,8-tetrahydropyrido[4,3-d]pyrimidine-2-thione
PubChem CID24928807
Molecular FormulaC16H19N3O2S
Molecular Weight317.41 g/mol
Exact Mass317.12
IUPAC Name6-[(2,5-dimethoxyphenyl)methyl]-1,5,7,8-tetrahydropyrido[4,3-d]pyrimidine-2-thione
SMILESCOc1ccc(OC)c(CN2CCc3[nH]c(=S)ncc3C2)c1
InChIInChI=1S/C16H19N3O2S/c1-20-13-3-4-15(21-2)11(7-13)9-19-6-5-14-12(10-19)8-17-16(22)18-14/h3-4,7-8H,5-6,9-10H2,1-2H3,(H,17,18,22)
InChIKeyUGURLLWNKGPGJQ-UHFFFAOYSA-N
XLogP2.71
TPSA50.38 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.41
LogP ≤ 52.71
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-[(2,5-dimethoxyphenyl)methyl]-1,5,7,8-tetrahydropyrido[4,3-d]pyrimidine-2-thione?
The IUPAC name of 6-[(2,5-dimethoxyphenyl)methyl]-1,5,7,8-tetrahydropyrido[4,3-d]pyrimidine-2-thione (CID 24928807) is 6-[(2,5-dimethoxyphenyl)methyl]-1,5,7,8-tetrahydropyrido[4,3-d]pyrimidine-2-thione.
What is the SMILES notation for 6-[(2,5-dimethoxyphenyl)methyl]-1,5,7,8-tetrahydropyrido[4,3-d]pyrimidine-2-thione?
The canonical SMILES for 6-[(2,5-dimethoxyphenyl)methyl]-1,5,7,8-tetrahydropyrido[4,3-d]pyrimidine-2-thione is COc1ccc(OC)c(CN2CCc3[nH]c(=S)ncc3C2)c1.
What is the InChIKey of 6-[(2,5-dimethoxyphenyl)methyl]-1,5,7,8-tetrahydropyrido[4,3-d]pyrimidine-2-thione?
The InChIKey is UGURLLWNKGPGJQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19N3O2S/c1-20-13-3-4-15(21-2)11(7-13)9-19-6-5-14-12(10-19)8-17-16(22)18-14/h3-4,7-8H,5-6,9-10H2,1-2H3,(H,17,18,22).
What are the key properties of 6-[(2,5-dimethoxyphenyl)methyl]-1,5,7,8-tetrahydropyrido[4,3-d]pyrimidine-2-thione?
6-[(2,5-dimethoxyphenyl)methyl]-1,5,7,8-tetrahydropyrido[4,3-d]pyrimidine-2-thione has a molecular weight of 317.41 g/mol, XLogP of 2.71, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[(2,5-dimethoxyphenyl)methyl]-1,5,7,8-tetrahydropyrido[4,3-d]pyrimidine-2-thione is sourced from PubChem (CID 24928807), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).