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

C18H22N4O2S — CID 24923754

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

6-[(6-cyclopentyloxy-3-pyridinyl)methyl]-2-sulfanylidene-1,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one (PubChem CID 24923754) has the molecular formula C18H22N4O2S and a molecular weight of 358.47 g/mol. Its IUPAC name is 6-[(6-cyclopentyloxy-3-pyridinyl)methyl]-2-sulfanylidene-1,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one.

Molecular Properties

• Compound Name: 6-[(6-cyclopentyloxy-3-pyridinyl)methyl]-2-sulfanylidene-1,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one
• PubChem CID: 24923754
• Molecular Formula: C18H22N4O2S
• Molecular Weight: 358.47 g/mol
• Exact Mass: 358.15
• IUPAC Name: 6-[(6-cyclopentyloxy-3-pyridinyl)methyl]-2-sulfanylidene-1,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one
• SMILES: O=c1[nH]c(=S)[nH]c2c1CN(Cc1ccc(OC3CCCC3)nc1)CC2
• InChI: InChI=1S/C18H22N4O2S/c23-17-14-11-22(8-7-15(14)20-18(25)21-17)10-12-5-6-16(19-9-12)24-13-3-1-2-4-13/h5-6,9,13H,1-4,7-8,10-11H2,(H2,20,21,23,25)
• InChIKey: OCPVMVBSHGZZRD-UHFFFAOYSA-N
• XLogP: 2.71
• TPSA: 74.01 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 4
• Heavy Atoms: 25
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	358.47
LogP ≤ 5	2.71
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-[(6-cyclopentyloxy-3-pyridinyl)methyl]-2-sulfanylidene-1,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one?

The IUPAC name of 6-[(6-cyclopentyloxy-3-pyridinyl)methyl]-2-sulfanylidene-1,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one (CID 24923754) is 6-[(6-cyclopentyloxy-3-pyridinyl)methyl]-2-sulfanylidene-1,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one.

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

The canonical SMILES for 6-[(6-cyclopentyloxy-3-pyridinyl)methyl]-2-sulfanylidene-1,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one is O=c1[nH]c(=S)[nH]c2c1CN(Cc1ccc(OC3CCCC3)nc1)CC2.

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

The InChIKey is OCPVMVBSHGZZRD-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22N4O2S/c23-17-14-11-22(8-7-15(14)20-18(25)21-17)10-12-5-6-16(19-9-12)24-13-3-1-2-4-13/h5-6,9,13H,1-4,7-8,10-11H2,(H2,20,21,23,25).

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

6-[(6-cyclopentyloxy-3-pyridinyl)methyl]-2-sulfanylidene-1,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one has a molecular weight of 358.47 g/mol, XLogP of 2.71, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[(6-cyclopentyloxy-3-pyridinyl)methyl]-2-sulfanylidene-1,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one is sourced from PubChem (CID 24923754), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).