6-[(1-propan-2-ylbenzimidazol-2-yl)methyl]-2-sulfanylidene-1,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one

C18H21N5OS — CID 24922039

About 6-[(1-propan-2-ylbenzimidazol-2-yl)methyl]-2-sulfanylidene-1,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one

6-[(1-propan-2-ylbenzimidazol-2-yl)methyl]-2-sulfanylidene-1,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one (PubChem CID 24922039) has the molecular formula C18H21N5OS and a molecular weight of 355.47 g/mol. Its IUPAC name is 6-[(1-propan-2-ylbenzimidazol-2-yl)methyl]-2-sulfanylidene-1,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one.

Molecular Properties

• Compound Name: 6-[(1-propan-2-ylbenzimidazol-2-yl)methyl]-2-sulfanylidene-1,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one
• PubChem CID: 24922039
• Molecular Formula: C18H21N5OS
• Molecular Weight: 355.47 g/mol
• Exact Mass: 355.15
• IUPAC Name: 6-[(1-propan-2-ylbenzimidazol-2-yl)methyl]-2-sulfanylidene-1,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one
• SMILES: CC(C)n1c(CN2CCc3[nH]c(=S)[nH]c(=O)c3C2)nc2ccccc21
• InChI: InChI=1S/C18H21N5OS/c1-11(2)23-15-6-4-3-5-14(15)19-16(23)10-22-8-7-13-12(9-22)17(24)21-18(25)20-13/h3-6,11H,7-10H2,1-2H3,(H2,20,21,24,25)
• InChIKey: MIHIRSHIRQGSGQ-UHFFFAOYSA-N
• XLogP: 2.92
• TPSA: 69.71 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 3
• Heavy Atoms: 25
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	355.47
LogP ≤ 5	2.92
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 6-[(1-propan-2-ylbenzimidazol-2-yl)methyl]-2-sulfanylidene-1,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one?

The IUPAC name of 6-[(1-propan-2-ylbenzimidazol-2-yl)methyl]-2-sulfanylidene-1,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one (CID 24922039) is 6-[(1-propan-2-ylbenzimidazol-2-yl)methyl]-2-sulfanylidene-1,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one.

What is the SMILES notation for 6-[(1-propan-2-ylbenzimidazol-2-yl)methyl]-2-sulfanylidene-1,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one?

The canonical SMILES for 6-[(1-propan-2-ylbenzimidazol-2-yl)methyl]-2-sulfanylidene-1,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one is CC(C)n1c(CN2CCc3[nH]c(=S)[nH]c(=O)c3C2)nc2ccccc21.

What is the InChIKey of 6-[(1-propan-2-ylbenzimidazol-2-yl)methyl]-2-sulfanylidene-1,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one?

The InChIKey is MIHIRSHIRQGSGQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21N5OS/c1-11(2)23-15-6-4-3-5-14(15)19-16(23)10-22-8-7-13-12(9-22)17(24)21-18(25)20-13/h3-6,11H,7-10H2,1-2H3,(H2,20,21,24,25).

What are the key properties of 6-[(1-propan-2-ylbenzimidazol-2-yl)methyl]-2-sulfanylidene-1,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one?

6-[(1-propan-2-ylbenzimidazol-2-yl)methyl]-2-sulfanylidene-1,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one has a molecular weight of 355.47 g/mol, XLogP of 2.92, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[(1-propan-2-ylbenzimidazol-2-yl)methyl]-2-sulfanylidene-1,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one is sourced from PubChem (CID 24922039), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).