5-[(1,3-dimethyl-2,6-dioxopyrimidin-4-yl)methylsulfanyl]-7-hexyl-3-methyl-1-propylpyrimido[4,5-d]pyrimidine-2,4-dione

C23H32N6O4S — CID 24575123

About 5-[(1,3-dimethyl-2,6-dioxopyrimidin-4-yl)methylsulfanyl]-7-hexyl-3-methyl-1-propylpyrimido[4,5-d]pyrimidine-2,4-dione

5-[(1,3-dimethyl-2,6-dioxopyrimidin-4-yl)methylsulfanyl]-7-hexyl-3-methyl-1-propylpyrimido[4,5-d]pyrimidine-2,4-dione (PubChem CID 24575123) has the molecular formula C23H32N6O4S and a molecular weight of 488.61 g/mol. Its IUPAC name is 5-[(1,3-dimethyl-2,6-dioxopyrimidin-4-yl)methylsulfanyl]-7-hexyl-3-methyl-1-propylpyrimido[4,5-d]pyrimidine-2,4-dione.

Molecular Properties

• Compound Name: 5-[(1,3-dimethyl-2,6-dioxopyrimidin-4-yl)methylsulfanyl]-7-hexyl-3-methyl-1-propylpyrimido[4,5-d]pyrimidine-2,4-dione
• PubChem CID: 24575123
• Molecular Formula: C23H32N6O4S
• Molecular Weight: 488.61 g/mol
• Exact Mass: 488.22
• IUPAC Name: 5-[(1,3-dimethyl-2,6-dioxopyrimidin-4-yl)methylsulfanyl]-7-hexyl-3-methyl-1-propylpyrimido[4,5-d]pyrimidine-2,4-dione
• SMILES: CCCCCCc1nc(SCc2cc(=O)n(C)c(=O)n2C)c2c(=O)n(C)c(=O)n(CCC)c2n1
• InChI: InChI=1S/C23H32N6O4S/c1-6-8-9-10-11-16-24-19-18(21(31)28(5)23(33)29(19)12-7-2)20(25-16)34-14-15-13-17(30)27(4)22(32)26(15)3/h13H,6-12,14H2,1-5H3
• InChIKey: KJVIYVMMBRXEHT-UHFFFAOYSA-N
• XLogP: 1.71
• TPSA: 113.78 Ų
• H-Bond Acceptors: 11
• Rotatable Bonds: 10
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	488.61
LogP ≤ 5	1.71
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 5-[(1,3-dimethyl-2,6-dioxopyrimidin-4-yl)methylsulfanyl]-7-hexyl-3-methyl-1-propylpyrimido[4,5-d]pyrimidine-2,4-dione?

The IUPAC name of 5-[(1,3-dimethyl-2,6-dioxopyrimidin-4-yl)methylsulfanyl]-7-hexyl-3-methyl-1-propylpyrimido[4,5-d]pyrimidine-2,4-dione (CID 24575123) is 5-[(1,3-dimethyl-2,6-dioxopyrimidin-4-yl)methylsulfanyl]-7-hexyl-3-methyl-1-propylpyrimido[4,5-d]pyrimidine-2,4-dione.

What is the SMILES notation for 5-[(1,3-dimethyl-2,6-dioxopyrimidin-4-yl)methylsulfanyl]-7-hexyl-3-methyl-1-propylpyrimido[4,5-d]pyrimidine-2,4-dione?

The canonical SMILES for 5-[(1,3-dimethyl-2,6-dioxopyrimidin-4-yl)methylsulfanyl]-7-hexyl-3-methyl-1-propylpyrimido[4,5-d]pyrimidine-2,4-dione is CCCCCCc1nc(SCc2cc(=O)n(C)c(=O)n2C)c2c(=O)n(C)c(=O)n(CCC)c2n1.

What is the InChIKey of 5-[(1,3-dimethyl-2,6-dioxopyrimidin-4-yl)methylsulfanyl]-7-hexyl-3-methyl-1-propylpyrimido[4,5-d]pyrimidine-2,4-dione?

The InChIKey is KJVIYVMMBRXEHT-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H32N6O4S/c1-6-8-9-10-11-16-24-19-18(21(31)28(5)23(33)29(19)12-7-2)20(25-16)34-14-15-13-17(30)27(4)22(32)26(15)3/h13H,6-12,14H2,1-5H3.

What are the key properties of 5-[(1,3-dimethyl-2,6-dioxopyrimidin-4-yl)methylsulfanyl]-7-hexyl-3-methyl-1-propylpyrimido[4,5-d]pyrimidine-2,4-dione?

5-[(1,3-dimethyl-2,6-dioxopyrimidin-4-yl)methylsulfanyl]-7-hexyl-3-methyl-1-propylpyrimido[4,5-d]pyrimidine-2,4-dione has a molecular weight of 488.61 g/mol, XLogP of 1.71, 10 rotatable bonds, 0 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[(1,3-dimethyl-2,6-dioxopyrimidin-4-yl)methylsulfanyl]-7-hexyl-3-methyl-1-propylpyrimido[4,5-d]pyrimidine-2,4-dione is sourced from PubChem (CID 24575123), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).