[6-[2,4-bis(sulfanylidene)-1H-pyrimidin-3-yl]-6-oxohexyl] 2,4-dimethyl-2-propan-2-ylpentanoate

C20H32N2O3S2 — CID 170126028

About [6-[2,4-bis(sulfanylidene)-1H-pyrimidin-3-yl]-6-oxohexyl] 2,4-dimethyl-2-propan-2-ylpentanoate

[6-[2,4-bis(sulfanylidene)-1H-pyrimidin-3-yl]-6-oxohexyl] 2,4-dimethyl-2-propan-2-ylpentanoate (PubChem CID 170126028) has the molecular formula C20H32N2O3S2 and a molecular weight of 412.62 g/mol. Its IUPAC name is [6-[2,4-bis(sulfanylidene)-1H-pyrimidin-3-yl]-6-oxohexyl] 2,4-dimethyl-2-propan-2-ylpentanoate.

Molecular Properties

• Compound Name: [6-[2,4-bis(sulfanylidene)-1H-pyrimidin-3-yl]-6-oxohexyl] 2,4-dimethyl-2-propan-2-ylpentanoate
• PubChem CID: 170126028
• Molecular Formula: C20H32N2O3S2
• Molecular Weight: 412.62 g/mol
• Exact Mass: 412.19
• IUPAC Name: [6-[2,4-bis(sulfanylidene)-1H-pyrimidin-3-yl]-6-oxohexyl] 2,4-dimethyl-2-propan-2-ylpentanoate
• SMILES: CC(C)CC(C)(C(=O)OCCCCCC(=O)n1c(=S)cc[nH]c1=S)C(C)C
• InChI: InChI=1S/C20H32N2O3S2/c1-14(2)13-20(5,15(3)4)18(24)25-12-8-6-7-9-16(23)22-17(26)10-11-21-19(22)27/h10-11,14-15H,6-9,12-13H2,1-5H3,(H,21,27)
• InChIKey: DDLUWJNVLUQULX-UHFFFAOYSA-N
• XLogP: 5.73
• TPSA: 64.09 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 10
• Heavy Atoms: 27
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	412.62
LogP ≤ 5	5.73
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [6-[2,4-bis(sulfanylidene)-1H-pyrimidin-3-yl]-6-oxohexyl] 2,4-dimethyl-2-propan-2-ylpentanoate?

The IUPAC name of [6-[2,4-bis(sulfanylidene)-1H-pyrimidin-3-yl]-6-oxohexyl] 2,4-dimethyl-2-propan-2-ylpentanoate (CID 170126028) is [6-[2,4-bis(sulfanylidene)-1H-pyrimidin-3-yl]-6-oxohexyl] 2,4-dimethyl-2-propan-2-ylpentanoate.

What is the SMILES notation for [6-[2,4-bis(sulfanylidene)-1H-pyrimidin-3-yl]-6-oxohexyl] 2,4-dimethyl-2-propan-2-ylpentanoate?

The canonical SMILES for [6-[2,4-bis(sulfanylidene)-1H-pyrimidin-3-yl]-6-oxohexyl] 2,4-dimethyl-2-propan-2-ylpentanoate is CC(C)CC(C)(C(=O)OCCCCCC(=O)n1c(=S)cc[nH]c1=S)C(C)C.

What is the InChIKey of [6-[2,4-bis(sulfanylidene)-1H-pyrimidin-3-yl]-6-oxohexyl] 2,4-dimethyl-2-propan-2-ylpentanoate?

The InChIKey is DDLUWJNVLUQULX-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H32N2O3S2/c1-14(2)13-20(5,15(3)4)18(24)25-12-8-6-7-9-16(23)22-17(26)10-11-21-19(22)27/h10-11,14-15H,6-9,12-13H2,1-5H3,(H,21,27).

What are the key properties of [6-[2,4-bis(sulfanylidene)-1H-pyrimidin-3-yl]-6-oxohexyl] 2,4-dimethyl-2-propan-2-ylpentanoate?

[6-[2,4-bis(sulfanylidene)-1H-pyrimidin-3-yl]-6-oxohexyl] 2,4-dimethyl-2-propan-2-ylpentanoate has a molecular weight of 412.62 g/mol, XLogP of 5.73, 10 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for [6-[2,4-bis(sulfanylidene)-1H-pyrimidin-3-yl]-6-oxohexyl] 2,4-dimethyl-2-propan-2-ylpentanoate is sourced from PubChem (CID 170126028), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).