4-[[1,3-dimethyl-4-(methylamino)-2,6-dioxopyrimidin-5-yl]diazenyl]-2-(2-methylpropyl)isoindole-1,3-dione;ethane

C27H46N6O4 — CID 143507747

About 4-[[1,3-dimethyl-4-(methylamino)-2,6-dioxopyrimidin-5-yl]diazenyl]-2-(2-methylpropyl)isoindole-1,3-dione;ethane

4-[[1,3-dimethyl-4-(methylamino)-2,6-dioxopyrimidin-5-yl]diazenyl]-2-(2-methylpropyl)isoindole-1,3-dione;ethane (PubChem CID 143507747) has the molecular formula C27H46N6O4 and a molecular weight of 518.70 g/mol. Its IUPAC name is 4-[[1,3-dimethyl-4-(methylamino)-2,6-dioxopyrimidin-5-yl]diazenyl]-2-(2-methylpropyl)isoindole-1,3-dione;ethane.

Molecular Properties

• Compound Name: 4-[[1,3-dimethyl-4-(methylamino)-2,6-dioxopyrimidin-5-yl]diazenyl]-2-(2-methylpropyl)isoindole-1,3-dione;ethane
• PubChem CID: 143507747
• Molecular Formula: C27H46N6O4
• Molecular Weight: 518.70 g/mol
• Exact Mass: 518.36
• IUPAC Name: 4-[[1,3-dimethyl-4-(methylamino)-2,6-dioxopyrimidin-5-yl]diazenyl]-2-(2-methylpropyl)isoindole-1,3-dione;ethane
• SMILES: CC.CC.CC.CC.CNc1c(/N=N/c2cccc3c2C(=O)N(CC(C)C)C3=O)c(=O)n(C)c(=O)n1C
• InChI: InChI=1S/C19H22N6O4.4C2H6/c1-10(2)9-25-16(26)11-7-6-8-12(13(11)17(25)27)21-22-14-15(20-3)23(4)19(29)24(5)18(14)28;4*1-2/h6-8,10,20H,9H2,1-5H3;4*1-2H3/b22-21+
• InChIKey: NZKKYBPPQNDZNO-LUAAAXEOSA-N
• XLogP: 5.90
• TPSA: 118.13 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 5
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	518.70
LogP ≤ 5	5.90
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-[[1,3-dimethyl-4-(methylamino)-2,6-dioxopyrimidin-5-yl]diazenyl]-2-(2-methylpropyl)isoindole-1,3-dione;ethane?

The IUPAC name of 4-[[1,3-dimethyl-4-(methylamino)-2,6-dioxopyrimidin-5-yl]diazenyl]-2-(2-methylpropyl)isoindole-1,3-dione;ethane (CID 143507747) is 4-[[1,3-dimethyl-4-(methylamino)-2,6-dioxopyrimidin-5-yl]diazenyl]-2-(2-methylpropyl)isoindole-1,3-dione;ethane.

What is the SMILES notation for 4-[[1,3-dimethyl-4-(methylamino)-2,6-dioxopyrimidin-5-yl]diazenyl]-2-(2-methylpropyl)isoindole-1,3-dione;ethane?

The canonical SMILES for 4-[[1,3-dimethyl-4-(methylamino)-2,6-dioxopyrimidin-5-yl]diazenyl]-2-(2-methylpropyl)isoindole-1,3-dione;ethane is CC.CC.CC.CC.CNc1c(/N=N/c2cccc3c2C(=O)N(CC(C)C)C3=O)c(=O)n(C)c(=O)n1C.

What is the InChIKey of 4-[[1,3-dimethyl-4-(methylamino)-2,6-dioxopyrimidin-5-yl]diazenyl]-2-(2-methylpropyl)isoindole-1,3-dione;ethane?

The InChIKey is NZKKYBPPQNDZNO-LUAAAXEOSA-N. The full InChI is InChI=1S/C19H22N6O4.4C2H6/c1-10(2)9-25-16(26)11-7-6-8-12(13(11)17(25)27)21-22-14-15(20-3)23(4)19(29)24(5)18(14)28;4*1-2/h6-8,10,20H,9H2,1-5H3;4*1-2H3/b22-21+;;;;.

What are the key properties of 4-[[1,3-dimethyl-4-(methylamino)-2,6-dioxopyrimidin-5-yl]diazenyl]-2-(2-methylpropyl)isoindole-1,3-dione;ethane?

4-[[1,3-dimethyl-4-(methylamino)-2,6-dioxopyrimidin-5-yl]diazenyl]-2-(2-methylpropyl)isoindole-1,3-dione;ethane has a molecular weight of 518.70 g/mol, XLogP of 5.90, 5 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[[1,3-dimethyl-4-(methylamino)-2,6-dioxopyrimidin-5-yl]diazenyl]-2-(2-methylpropyl)isoindole-1,3-dione;ethane is sourced from PubChem (CID 143507747), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).