(3-cyanophenyl)methyl 4-[2-(2-chlorophenyl)ethyl]-6-(1-methyl-2,3-dioxo-4H-quinoxalin-6-yl)-2-oxo-5,6-dihydro-1H-pyrimidine-5-carboxylate

C30H24ClN5O5 — CID 91184946

About (3-cyanophenyl)methyl 4-[2-(2-chlorophenyl)ethyl]-6-(1-methyl-2,3-dioxo-4H-quinoxalin-6-yl)-2-oxo-5,6-dihydro-1H-pyrimidine-5-carboxylate

(3-cyanophenyl)methyl 4-[2-(2-chlorophenyl)ethyl]-6-(1-methyl-2,3-dioxo-4H-quinoxalin-6-yl)-2-oxo-5,6-dihydro-1H-pyrimidine-5-carboxylate (PubChem CID 91184946) has the molecular formula C30H24ClN5O5 and a molecular weight of 570.01 g/mol. Its IUPAC name is (3-cyanophenyl)methyl 4-[2-(2-chlorophenyl)ethyl]-6-(1-methyl-2,3-dioxo-4H-quinoxalin-6-yl)-2-oxo-5,6-dihydro-1H-pyrimidine-5-carboxylate.

Molecular Properties

• Compound Name: (3-cyanophenyl)methyl 4-[2-(2-chlorophenyl)ethyl]-6-(1-methyl-2,3-dioxo-4H-quinoxalin-6-yl)-2-oxo-5,6-dihydro-1H-pyrimidine-5-carboxylate
• PubChem CID: 91184946
• Molecular Formula: C30H24ClN5O5
• Molecular Weight: 570.01 g/mol
• Exact Mass: 569.15
• IUPAC Name: (3-cyanophenyl)methyl 4-[2-(2-chlorophenyl)ethyl]-6-(1-methyl-2,3-dioxo-4H-quinoxalin-6-yl)-2-oxo-5,6-dihydro-1H-pyrimidine-5-carboxylate
• SMILES: Cn1c(=O)c(=O)[nH]c2cc(C3NC(=O)N=C(CCc4ccccc4Cl)C3C(=O)OCc3cccc(C#N)c3)ccc21
• InChI: InChI=1S/C30H24ClN5O5/c1-36-24-12-10-20(14-23(24)33-27(37)28(36)38)26-25(29(39)41-16-18-6-4-5-17(13-18)15-32)22(34-30(40)35-26)11-9-19-7-2-3-8-21(19)31/h2-8,10,12-14,25-26H,9,11,16H2,1H3,(H,33,37)(H,35,40)
• InChIKey: BPYVAEDFTWGDDG-UHFFFAOYSA-N
• XLogP: 3.95
• TPSA: 146.41 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	570.01
LogP ≤ 5	3.95
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (3-cyanophenyl)methyl 4-[2-(2-chlorophenyl)ethyl]-6-(1-methyl-2,3-dioxo-4H-quinoxalin-6-yl)-2-oxo-5,6-dihydro-1H-pyrimidine-5-carboxylate?

The IUPAC name of (3-cyanophenyl)methyl 4-[2-(2-chlorophenyl)ethyl]-6-(1-methyl-2,3-dioxo-4H-quinoxalin-6-yl)-2-oxo-5,6-dihydro-1H-pyrimidine-5-carboxylate (CID 91184946) is (3-cyanophenyl)methyl 4-[2-(2-chlorophenyl)ethyl]-6-(1-methyl-2,3-dioxo-4H-quinoxalin-6-yl)-2-oxo-5,6-dihydro-1H-pyrimidine-5-carboxylate.

What is the SMILES notation for (3-cyanophenyl)methyl 4-[2-(2-chlorophenyl)ethyl]-6-(1-methyl-2,3-dioxo-4H-quinoxalin-6-yl)-2-oxo-5,6-dihydro-1H-pyrimidine-5-carboxylate?

The canonical SMILES for (3-cyanophenyl)methyl 4-[2-(2-chlorophenyl)ethyl]-6-(1-methyl-2,3-dioxo-4H-quinoxalin-6-yl)-2-oxo-5,6-dihydro-1H-pyrimidine-5-carboxylate is Cn1c(=O)c(=O)[nH]c2cc(C3NC(=O)N=C(CCc4ccccc4Cl)C3C(=O)OCc3cccc(C#N)c3)ccc21.

What is the InChIKey of (3-cyanophenyl)methyl 4-[2-(2-chlorophenyl)ethyl]-6-(1-methyl-2,3-dioxo-4H-quinoxalin-6-yl)-2-oxo-5,6-dihydro-1H-pyrimidine-5-carboxylate?

The InChIKey is BPYVAEDFTWGDDG-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H24ClN5O5/c1-36-24-12-10-20(14-23(24)33-27(37)28(36)38)26-25(29(39)41-16-18-6-4-5-17(13-18)15-32)22(34-30(40)35-26)11-9-19-7-2-3-8-21(19)31/h2-8,10,12-14,25-26H,9,11,16H2,1H3,(H,33,37)(H,35,40).

What are the key properties of (3-cyanophenyl)methyl 4-[2-(2-chlorophenyl)ethyl]-6-(1-methyl-2,3-dioxo-4H-quinoxalin-6-yl)-2-oxo-5,6-dihydro-1H-pyrimidine-5-carboxylate?

(3-cyanophenyl)methyl 4-[2-(2-chlorophenyl)ethyl]-6-(1-methyl-2,3-dioxo-4H-quinoxalin-6-yl)-2-oxo-5,6-dihydro-1H-pyrimidine-5-carboxylate has a molecular weight of 570.01 g/mol, XLogP of 3.95, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (3-cyanophenyl)methyl 4-[2-(2-chlorophenyl)ethyl]-6-(1-methyl-2,3-dioxo-4H-quinoxalin-6-yl)-2-oxo-5,6-dihydro-1H-pyrimidine-5-carboxylate is sourced from PubChem (CID 91184946), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).