6-[[2,5-dimethyl-1-(3-methyl-2-pyridinyl)pyrrol-3-yl]methyl]-1,5,7,8-tetrahydropyrido[4,3-d]pyrimidine-2-thione

C20H23N5S — CID 24917106

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

6-[[2,5-dimethyl-1-(3-methyl-2-pyridinyl)pyrrol-3-yl]methyl]-1,5,7,8-tetrahydropyrido[4,3-d]pyrimidine-2-thione (PubChem CID 24917106) has the molecular formula C20H23N5S and a molecular weight of 365.51 g/mol. Its IUPAC name is 6-[[2,5-dimethyl-1-(3-methyl-2-pyridinyl)pyrrol-3-yl]methyl]-1,5,7,8-tetrahydropyrido[4,3-d]pyrimidine-2-thione.

Molecular Properties

• Compound Name: 6-[[2,5-dimethyl-1-(3-methyl-2-pyridinyl)pyrrol-3-yl]methyl]-1,5,7,8-tetrahydropyrido[4,3-d]pyrimidine-2-thione
• PubChem CID: 24917106
• Molecular Formula: C20H23N5S
• Molecular Weight: 365.51 g/mol
• Exact Mass: 365.17
• IUPAC Name: 6-[[2,5-dimethyl-1-(3-methyl-2-pyridinyl)pyrrol-3-yl]methyl]-1,5,7,8-tetrahydropyrido[4,3-d]pyrimidine-2-thione
• SMILES: Cc1cccnc1-n1c(C)cc(CN2CCc3[nH]c(=S)ncc3C2)c1C
• InChI: InChI=1S/C20H23N5S/c1-13-5-4-7-21-19(13)25-14(2)9-16(15(25)3)11-24-8-6-18-17(12-24)10-22-20(26)23-18/h4-5,7,9-10H,6,8,11-12H2,1-3H3,(H,22,23,26)
• InChIKey: ULAAVBIREQBSGQ-UHFFFAOYSA-N
• XLogP: 3.81
• TPSA: 49.74 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 3
• Heavy Atoms: 26
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	365.51
LogP ≤ 5	3.81
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'pyrrole_A(118)', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 6-[[2,5-dimethyl-1-(3-methyl-2-pyridinyl)pyrrol-3-yl]methyl]-1,5,7,8-tetrahydropyrido[4,3-d]pyrimidine-2-thione?

The IUPAC name of 6-[[2,5-dimethyl-1-(3-methyl-2-pyridinyl)pyrrol-3-yl]methyl]-1,5,7,8-tetrahydropyrido[4,3-d]pyrimidine-2-thione (CID 24917106) is 6-[[2,5-dimethyl-1-(3-methyl-2-pyridinyl)pyrrol-3-yl]methyl]-1,5,7,8-tetrahydropyrido[4,3-d]pyrimidine-2-thione.

What is the SMILES notation for 6-[[2,5-dimethyl-1-(3-methyl-2-pyridinyl)pyrrol-3-yl]methyl]-1,5,7,8-tetrahydropyrido[4,3-d]pyrimidine-2-thione?

The canonical SMILES for 6-[[2,5-dimethyl-1-(3-methyl-2-pyridinyl)pyrrol-3-yl]methyl]-1,5,7,8-tetrahydropyrido[4,3-d]pyrimidine-2-thione is Cc1cccnc1-n1c(C)cc(CN2CCc3[nH]c(=S)ncc3C2)c1C.

What is the InChIKey of 6-[[2,5-dimethyl-1-(3-methyl-2-pyridinyl)pyrrol-3-yl]methyl]-1,5,7,8-tetrahydropyrido[4,3-d]pyrimidine-2-thione?

The InChIKey is ULAAVBIREQBSGQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23N5S/c1-13-5-4-7-21-19(13)25-14(2)9-16(15(25)3)11-24-8-6-18-17(12-24)10-22-20(26)23-18/h4-5,7,9-10H,6,8,11-12H2,1-3H3,(H,22,23,26).

What are the key properties of 6-[[2,5-dimethyl-1-(3-methyl-2-pyridinyl)pyrrol-3-yl]methyl]-1,5,7,8-tetrahydropyrido[4,3-d]pyrimidine-2-thione?

6-[[2,5-dimethyl-1-(3-methyl-2-pyridinyl)pyrrol-3-yl]methyl]-1,5,7,8-tetrahydropyrido[4,3-d]pyrimidine-2-thione has a molecular weight of 365.51 g/mol, XLogP of 3.81, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[[2,5-dimethyl-1-(3-methyl-2-pyridinyl)pyrrol-3-yl]methyl]-1,5,7,8-tetrahydropyrido[4,3-d]pyrimidine-2-thione is sourced from PubChem (CID 24917106), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).