7-(1H-imidazol-2-ylmethyl)-1,5,6,8-tetrahydropyrido[3,4-d]pyrimidine-2-thione

C11H13N5S — CID 24931337

IUPAC7-(1H-imidazol-2-ylmethyl)-1,5,6,8-tetrahydropyrido[3,4-d]pyrimidine-2-thione
SMILESS=c1ncc2c([nH]1)CN(Cc1ncc[nH]1)CC2
InChIInChI=1S/C11H13N5S/c17-11-14-5-8-1-4-16(6-9(8)15-11)7-10-12-2-3-13-10/h2-3,5H,1,4,6-7H2,(H,12,13)(H,14,15,17)
InChIKeyTYELXCFYYBOLFD-UHFFFAOYSA-N
MW247.33 g/mol
LogP1.42
Rot. Bonds2

About 7-(1H-imidazol-2-ylmethyl)-1,5,6,8-tetrahydropyrido[3,4-d]pyrimidine-2-thione

7-(1H-imidazol-2-ylmethyl)-1,5,6,8-tetrahydropyrido[3,4-d]pyrimidine-2-thione (PubChem CID 24931337) has the molecular formula C11H13N5S and a molecular weight of 247.33 g/mol. Its IUPAC name is 7-(1H-imidazol-2-ylmethyl)-1,5,6,8-tetrahydropyrido[3,4-d]pyrimidine-2-thione.

Molecular Properties

Compound Name7-(1H-imidazol-2-ylmethyl)-1,5,6,8-tetrahydropyrido[3,4-d]pyrimidine-2-thione
PubChem CID24931337
Molecular FormulaC11H13N5S
Molecular Weight247.33 g/mol
Exact Mass247.09
IUPAC Name7-(1H-imidazol-2-ylmethyl)-1,5,6,8-tetrahydropyrido[3,4-d]pyrimidine-2-thione
SMILESS=c1ncc2c([nH]1)CN(Cc1ncc[nH]1)CC2
InChIInChI=1S/C11H13N5S/c17-11-14-5-8-1-4-16(6-9(8)15-11)7-10-12-2-3-13-10/h2-3,5H,1,4,6-7H2,(H,12,13)(H,14,15,17)
InChIKeyTYELXCFYYBOLFD-UHFFFAOYSA-N
XLogP1.42
TPSA60.60 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.33
LogP ≤ 51.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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 7-(1H-imidazol-2-ylmethyl)-1,5,6,8-tetrahydropyrido[3,4-d]pyrimidine-2-thione?
The IUPAC name of 7-(1H-imidazol-2-ylmethyl)-1,5,6,8-tetrahydropyrido[3,4-d]pyrimidine-2-thione (CID 24931337) is 7-(1H-imidazol-2-ylmethyl)-1,5,6,8-tetrahydropyrido[3,4-d]pyrimidine-2-thione.
What is the SMILES notation for 7-(1H-imidazol-2-ylmethyl)-1,5,6,8-tetrahydropyrido[3,4-d]pyrimidine-2-thione?
The canonical SMILES for 7-(1H-imidazol-2-ylmethyl)-1,5,6,8-tetrahydropyrido[3,4-d]pyrimidine-2-thione is S=c1ncc2c([nH]1)CN(Cc1ncc[nH]1)CC2.
What is the InChIKey of 7-(1H-imidazol-2-ylmethyl)-1,5,6,8-tetrahydropyrido[3,4-d]pyrimidine-2-thione?
The InChIKey is TYELXCFYYBOLFD-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13N5S/c17-11-14-5-8-1-4-16(6-9(8)15-11)7-10-12-2-3-13-10/h2-3,5H,1,4,6-7H2,(H,12,13)(H,14,15,17).
What are the key properties of 7-(1H-imidazol-2-ylmethyl)-1,5,6,8-tetrahydropyrido[3,4-d]pyrimidine-2-thione?
7-(1H-imidazol-2-ylmethyl)-1,5,6,8-tetrahydropyrido[3,4-d]pyrimidine-2-thione has a molecular weight of 247.33 g/mol, XLogP of 1.42, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 7-(1H-imidazol-2-ylmethyl)-1,5,6,8-tetrahydropyrido[3,4-d]pyrimidine-2-thione is sourced from PubChem (CID 24931337), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).