2-[4-[(1,4-dimethoxy-1,4-dioxobutan-2-yl)carbamothioyl]piperazin-1-yl]-8-ethyl-5-oxopyrido[2,3-d]pyrimidine-6-carboxylic acid

C21H26N6O7S — CID 2962665

About 2-[4-[(1,4-dimethoxy-1,4-dioxobutan-2-yl)carbamothioyl]piperazin-1-yl]-8-ethyl-5-oxopyrido[2,3-d]pyrimidine-6-carboxylic acid

2-[4-[(1,4-dimethoxy-1,4-dioxobutan-2-yl)carbamothioyl]piperazin-1-yl]-8-ethyl-5-oxopyrido[2,3-d]pyrimidine-6-carboxylic acid (PubChem CID 2962665) has the molecular formula C21H26N6O7S and a molecular weight of 506.54 g/mol. Its IUPAC name is 2-[4-[(1,4-dimethoxy-1,4-dioxobutan-2-yl)carbamothioyl]piperazin-1-yl]-8-ethyl-5-oxopyrido[2,3-d]pyrimidine-6-carboxylic acid.

Molecular Properties

• Compound Name: 2-[4-[(1,4-dimethoxy-1,4-dioxobutan-2-yl)carbamothioyl]piperazin-1-yl]-8-ethyl-5-oxopyrido[2,3-d]pyrimidine-6-carboxylic acid
• PubChem CID: 2962665
• Molecular Formula: C21H26N6O7S
• Molecular Weight: 506.54 g/mol
• Exact Mass: 506.16
• IUPAC Name: 2-[4-[(1,4-dimethoxy-1,4-dioxobutan-2-yl)carbamothioyl]piperazin-1-yl]-8-ethyl-5-oxopyrido[2,3-d]pyrimidine-6-carboxylic acid
• SMILES: CCn1cc(C(=O)O)c(=O)c2cnc(N3CCN(C(=S)NC(CC(=O)OC)C(=O)OC)CC3)nc21
• InChI: InChI=1S/C21H26N6O7S/c1-4-25-11-13(18(30)31)16(29)12-10-22-20(24-17(12)25)26-5-7-27(8-6-26)21(35)23-14(19(32)34-3)9-15(28)33-2/h10-11,14H,4-9H2,1-3H3,(H,23,35)(H,30,31)
• InChIKey: NDOGAZSYEIUYHB-UHFFFAOYSA-N
• XLogP: -0.39
• TPSA: 156.19 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 11
• Rotatable Bonds: 7
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	506.54
LogP ≤ 5	-0.39
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[4-[(1,4-dimethoxy-1,4-dioxobutan-2-yl)carbamothioyl]piperazin-1-yl]-8-ethyl-5-oxopyrido[2,3-d]pyrimidine-6-carboxylic acid?

The IUPAC name of 2-[4-[(1,4-dimethoxy-1,4-dioxobutan-2-yl)carbamothioyl]piperazin-1-yl]-8-ethyl-5-oxopyrido[2,3-d]pyrimidine-6-carboxylic acid (CID 2962665) is 2-[4-[(1,4-dimethoxy-1,4-dioxobutan-2-yl)carbamothioyl]piperazin-1-yl]-8-ethyl-5-oxopyrido[2,3-d]pyrimidine-6-carboxylic acid.

What is the SMILES notation for 2-[4-[(1,4-dimethoxy-1,4-dioxobutan-2-yl)carbamothioyl]piperazin-1-yl]-8-ethyl-5-oxopyrido[2,3-d]pyrimidine-6-carboxylic acid?

The canonical SMILES for 2-[4-[(1,4-dimethoxy-1,4-dioxobutan-2-yl)carbamothioyl]piperazin-1-yl]-8-ethyl-5-oxopyrido[2,3-d]pyrimidine-6-carboxylic acid is CCn1cc(C(=O)O)c(=O)c2cnc(N3CCN(C(=S)NC(CC(=O)OC)C(=O)OC)CC3)nc21.

What is the InChIKey of 2-[4-[(1,4-dimethoxy-1,4-dioxobutan-2-yl)carbamothioyl]piperazin-1-yl]-8-ethyl-5-oxopyrido[2,3-d]pyrimidine-6-carboxylic acid?

The InChIKey is NDOGAZSYEIUYHB-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26N6O7S/c1-4-25-11-13(18(30)31)16(29)12-10-22-20(24-17(12)25)26-5-7-27(8-6-26)21(35)23-14(19(32)34-3)9-15(28)33-2/h10-11,14H,4-9H2,1-3H3,(H,23,35)(H,30,31).

What are the key properties of 2-[4-[(1,4-dimethoxy-1,4-dioxobutan-2-yl)carbamothioyl]piperazin-1-yl]-8-ethyl-5-oxopyrido[2,3-d]pyrimidine-6-carboxylic acid?

2-[4-[(1,4-dimethoxy-1,4-dioxobutan-2-yl)carbamothioyl]piperazin-1-yl]-8-ethyl-5-oxopyrido[2,3-d]pyrimidine-6-carboxylic acid has a molecular weight of 506.54 g/mol, XLogP of -0.39, 7 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-[(1,4-dimethoxy-1,4-dioxobutan-2-yl)carbamothioyl]piperazin-1-yl]-8-ethyl-5-oxopyrido[2,3-d]pyrimidine-6-carboxylic acid is sourced from PubChem (CID 2962665), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).