ethyl 2-[(5S,9R)-9-(4-cyanophenyl)-3-(3,5-dichlorophenyl)-1-methyl-2,4-dioxo-1,3,7-triazaspiro[4.4]nonan-7-yl]pyrimidine-5-carboxylate

C27H22Cl2N6O4 — CID 46221419

About ethyl 2-[(5S,9R)-9-(4-cyanophenyl)-3-(3,5-dichlorophenyl)-1-methyl-2,4-dioxo-1,3,7-triazaspiro[4.4]nonan-7-yl]pyrimidine-5-carboxylate

ethyl 2-[(5S,9R)-9-(4-cyanophenyl)-3-(3,5-dichlorophenyl)-1-methyl-2,4-dioxo-1,3,7-triazaspiro[4.4]nonan-7-yl]pyrimidine-5-carboxylate (PubChem CID 46221419) has the molecular formula C27H22Cl2N6O4 and a molecular weight of 565.42 g/mol. Its IUPAC name is ethyl 2-[(5S,9R)-9-(4-cyanophenyl)-3-(3,5-dichlorophenyl)-1-methyl-2,4-dioxo-1,3,7-triazaspiro[4.4]nonan-7-yl]pyrimidine-5-carboxylate.

Molecular Properties

• Compound Name: ethyl 2-[(5S,9R)-9-(4-cyanophenyl)-3-(3,5-dichlorophenyl)-1-methyl-2,4-dioxo-1,3,7-triazaspiro[4.4]nonan-7-yl]pyrimidine-5-carboxylate
• PubChem CID: 46221419
• Molecular Formula: C27H22Cl2N6O4
• Molecular Weight: 565.42 g/mol
• Exact Mass: 564.11
• IUPAC Name: ethyl 2-[(5S,9R)-9-(4-cyanophenyl)-3-(3,5-dichlorophenyl)-1-methyl-2,4-dioxo-1,3,7-triazaspiro[4.4]nonan-7-yl]pyrimidine-5-carboxylate
• SMILES: CCOC(=O)c1cnc(N2C[C@@H](c3ccc(C#N)cc3)[C@]3(C2)C(=O)N(c2cc(Cl)cc(Cl)c2)C(=O)N3C)nc1
• InChI: InChI=1S/C27H22Cl2N6O4/c1-3-39-23(36)18-12-31-25(32-13-18)34-14-22(17-6-4-16(11-30)5-7-17)27(15-34)24(37)35(26(38)33(27)2)21-9-19(28)8-20(29)10-21/h4-10,12-13,22H,3,14-15H2,1-2H3/t22-,27+/m0/s1
• InChIKey: USTZBDZLVTZUIH-WXVAWEFUSA-N
• XLogP: 4.27
• TPSA: 119.73 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 5
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	565.42
LogP ≤ 5	4.27
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[(5S,9R)-9-(4-cyanophenyl)-3-(3,5-dichlorophenyl)-1-methyl-2,4-dioxo-1,3,7-triazaspiro[4.4]nonan-7-yl]pyrimidine-5-carboxylate?

The IUPAC name of ethyl 2-[(5S,9R)-9-(4-cyanophenyl)-3-(3,5-dichlorophenyl)-1-methyl-2,4-dioxo-1,3,7-triazaspiro[4.4]nonan-7-yl]pyrimidine-5-carboxylate (CID 46221419) is ethyl 2-[(5S,9R)-9-(4-cyanophenyl)-3-(3,5-dichlorophenyl)-1-methyl-2,4-dioxo-1,3,7-triazaspiro[4.4]nonan-7-yl]pyrimidine-5-carboxylate.

What is the SMILES notation for ethyl 2-[(5S,9R)-9-(4-cyanophenyl)-3-(3,5-dichlorophenyl)-1-methyl-2,4-dioxo-1,3,7-triazaspiro[4.4]nonan-7-yl]pyrimidine-5-carboxylate?

The canonical SMILES for ethyl 2-[(5S,9R)-9-(4-cyanophenyl)-3-(3,5-dichlorophenyl)-1-methyl-2,4-dioxo-1,3,7-triazaspiro[4.4]nonan-7-yl]pyrimidine-5-carboxylate is CCOC(=O)c1cnc(N2C[C@@H](c3ccc(C#N)cc3)[C@]3(C2)C(=O)N(c2cc(Cl)cc(Cl)c2)C(=O)N3C)nc1.

What is the InChIKey of ethyl 2-[(5S,9R)-9-(4-cyanophenyl)-3-(3,5-dichlorophenyl)-1-methyl-2,4-dioxo-1,3,7-triazaspiro[4.4]nonan-7-yl]pyrimidine-5-carboxylate?

The InChIKey is USTZBDZLVTZUIH-WXVAWEFUSA-N. The full InChI is InChI=1S/C27H22Cl2N6O4/c1-3-39-23(36)18-12-31-25(32-13-18)34-14-22(17-6-4-16(11-30)5-7-17)27(15-34)24(37)35(26(38)33(27)2)21-9-19(28)8-20(29)10-21/h4-10,12-13,22H,3,14-15H2,1-2H3/t22-,27+/m0/s1.

What are the key properties of ethyl 2-[(5S,9R)-9-(4-cyanophenyl)-3-(3,5-dichlorophenyl)-1-methyl-2,4-dioxo-1,3,7-triazaspiro[4.4]nonan-7-yl]pyrimidine-5-carboxylate?

ethyl 2-[(5S,9R)-9-(4-cyanophenyl)-3-(3,5-dichlorophenyl)-1-methyl-2,4-dioxo-1,3,7-triazaspiro[4.4]nonan-7-yl]pyrimidine-5-carboxylate has a molecular weight of 565.42 g/mol, XLogP of 4.27, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 2-[(5S,9R)-9-(4-cyanophenyl)-3-(3,5-dichlorophenyl)-1-methyl-2,4-dioxo-1,3,7-triazaspiro[4.4]nonan-7-yl]pyrimidine-5-carboxylate is sourced from PubChem (CID 46221419), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).