4-amino-3-(2,6-dichlorophenyl)-7-[4-(4-ethanimidoylpiperazin-1-yl)anilino]pyrimido[4,5-d]pyrimidin-2-one

C24H23Cl2N9O — CID 58455517

About 4-amino-3-(2,6-dichlorophenyl)-7-[4-(4-ethanimidoylpiperazin-1-yl)anilino]pyrimido[4,5-d]pyrimidin-2-one

4-amino-3-(2,6-dichlorophenyl)-7-[4-(4-ethanimidoylpiperazin-1-yl)anilino]pyrimido[4,5-d]pyrimidin-2-one (PubChem CID 58455517) has the molecular formula C24H23Cl2N9O and a molecular weight of 524.42 g/mol. Its IUPAC name is 4-amino-3-(2,6-dichlorophenyl)-7-[4-(4-ethanimidoylpiperazin-1-yl)anilino]pyrimido[4,5-d]pyrimidin-2-one.

Molecular Properties

• Compound Name: 4-amino-3-(2,6-dichlorophenyl)-7-[4-(4-ethanimidoylpiperazin-1-yl)anilino]pyrimido[4,5-d]pyrimidin-2-one
• PubChem CID: 58455517
• Molecular Formula: C24H23Cl2N9O
• Molecular Weight: 524.42 g/mol
• Exact Mass: 523.14
• IUPAC Name: 4-amino-3-(2,6-dichlorophenyl)-7-[4-(4-ethanimidoylpiperazin-1-yl)anilino]pyrimido[4,5-d]pyrimidin-2-one
• SMILES: [H]/N=C(\C)N1CCN(c2ccc(Nc3ncc4c(N)n(-c5c(Cl)cccc5Cl)c(=O)nc4n3)cc2)CC1
• InChI: InChI=1S/C24H23Cl2N9O/c1-14(27)33-9-11-34(12-10-33)16-7-5-15(6-8-16)30-23-29-13-17-21(28)35(24(36)32-22(17)31-23)20-18(25)3-2-4-19(20)26/h2-8,13,27H,9-12,28H2,1H3,(H,30,31,32,36)/b27-14+
• InChIKey: ISYJXQPLKFPGSY-MZJWZYIUSA-N
• XLogP: 3.93
• TPSA: 129.05 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 4
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	524.42
LogP ≤ 5	3.93
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-amino-3-(2,6-dichlorophenyl)-7-[4-(4-ethanimidoylpiperazin-1-yl)anilino]pyrimido[4,5-d]pyrimidin-2-one?

The IUPAC name of 4-amino-3-(2,6-dichlorophenyl)-7-[4-(4-ethanimidoylpiperazin-1-yl)anilino]pyrimido[4,5-d]pyrimidin-2-one (CID 58455517) is 4-amino-3-(2,6-dichlorophenyl)-7-[4-(4-ethanimidoylpiperazin-1-yl)anilino]pyrimido[4,5-d]pyrimidin-2-one.

What is the SMILES notation for 4-amino-3-(2,6-dichlorophenyl)-7-[4-(4-ethanimidoylpiperazin-1-yl)anilino]pyrimido[4,5-d]pyrimidin-2-one?

The canonical SMILES for 4-amino-3-(2,6-dichlorophenyl)-7-[4-(4-ethanimidoylpiperazin-1-yl)anilino]pyrimido[4,5-d]pyrimidin-2-one is [H]/N=C(\C)N1CCN(c2ccc(Nc3ncc4c(N)n(-c5c(Cl)cccc5Cl)c(=O)nc4n3)cc2)CC1.

What is the InChIKey of 4-amino-3-(2,6-dichlorophenyl)-7-[4-(4-ethanimidoylpiperazin-1-yl)anilino]pyrimido[4,5-d]pyrimidin-2-one?

The InChIKey is ISYJXQPLKFPGSY-MZJWZYIUSA-N. The full InChI is InChI=1S/C24H23Cl2N9O/c1-14(27)33-9-11-34(12-10-33)16-7-5-15(6-8-16)30-23-29-13-17-21(28)35(24(36)32-22(17)31-23)20-18(25)3-2-4-19(20)26/h2-8,13,27H,9-12,28H2,1H3,(H,30,31,32,36)/b27-14+.

What are the key properties of 4-amino-3-(2,6-dichlorophenyl)-7-[4-(4-ethanimidoylpiperazin-1-yl)anilino]pyrimido[4,5-d]pyrimidin-2-one?

4-amino-3-(2,6-dichlorophenyl)-7-[4-(4-ethanimidoylpiperazin-1-yl)anilino]pyrimido[4,5-d]pyrimidin-2-one has a molecular weight of 524.42 g/mol, XLogP of 3.93, 4 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 4-amino-3-(2,6-dichlorophenyl)-7-[4-(4-ethanimidoylpiperazin-1-yl)anilino]pyrimido[4,5-d]pyrimidin-2-one is sourced from PubChem (CID 58455517), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).