4-amino-3-(2,6-dichlorophenyl)-7-[3-[3-(dimethylamino)propoxy]-4-methylanilino]pyrimido[4,5-d]pyrimidin-2-one

C24H25Cl2N7O2 — CID 58455471

About 4-amino-3-(2,6-dichlorophenyl)-7-[3-[3-(dimethylamino)propoxy]-4-methylanilino]pyrimido[4,5-d]pyrimidin-2-one

4-amino-3-(2,6-dichlorophenyl)-7-[3-[3-(dimethylamino)propoxy]-4-methylanilino]pyrimido[4,5-d]pyrimidin-2-one (PubChem CID 58455471) has the molecular formula C24H25Cl2N7O2 and a molecular weight of 514.42 g/mol. Its IUPAC name is 4-amino-3-(2,6-dichlorophenyl)-7-[3-[3-(dimethylamino)propoxy]-4-methylanilino]pyrimido[4,5-d]pyrimidin-2-one.

Molecular Properties

• Compound Name: 4-amino-3-(2,6-dichlorophenyl)-7-[3-[3-(dimethylamino)propoxy]-4-methylanilino]pyrimido[4,5-d]pyrimidin-2-one
• PubChem CID: 58455471
• Molecular Formula: C24H25Cl2N7O2
• Molecular Weight: 514.42 g/mol
• Exact Mass: 513.14
• IUPAC Name: 4-amino-3-(2,6-dichlorophenyl)-7-[3-[3-(dimethylamino)propoxy]-4-methylanilino]pyrimido[4,5-d]pyrimidin-2-one
• SMILES: Cc1ccc(Nc2ncc3c(N)n(-c4c(Cl)cccc4Cl)c(=O)nc3n2)cc1OCCCN(C)C
• InChI: InChI=1S/C24H25Cl2N7O2/c1-14-8-9-15(12-19(14)35-11-5-10-32(2)3)29-23-28-13-16-21(27)33(24(34)31-22(16)30-23)20-17(25)6-4-7-18(20)26/h4,6-9,12-13H,5,10-11,27H2,1-3H3,(H,29,30,31,34)
• InChIKey: VXZKSKHYBFHWCE-UHFFFAOYSA-N
• XLogP: 4.45
• TPSA: 111.19 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 8
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	514.42
LogP ≤ 5	4.45
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-amino-3-(2,6-dichlorophenyl)-7-[3-[3-(dimethylamino)propoxy]-4-methylanilino]pyrimido[4,5-d]pyrimidin-2-one?

The IUPAC name of 4-amino-3-(2,6-dichlorophenyl)-7-[3-[3-(dimethylamino)propoxy]-4-methylanilino]pyrimido[4,5-d]pyrimidin-2-one (CID 58455471) is 4-amino-3-(2,6-dichlorophenyl)-7-[3-[3-(dimethylamino)propoxy]-4-methylanilino]pyrimido[4,5-d]pyrimidin-2-one.

What is the SMILES notation for 4-amino-3-(2,6-dichlorophenyl)-7-[3-[3-(dimethylamino)propoxy]-4-methylanilino]pyrimido[4,5-d]pyrimidin-2-one?

The canonical SMILES for 4-amino-3-(2,6-dichlorophenyl)-7-[3-[3-(dimethylamino)propoxy]-4-methylanilino]pyrimido[4,5-d]pyrimidin-2-one is Cc1ccc(Nc2ncc3c(N)n(-c4c(Cl)cccc4Cl)c(=O)nc3n2)cc1OCCCN(C)C.

What is the InChIKey of 4-amino-3-(2,6-dichlorophenyl)-7-[3-[3-(dimethylamino)propoxy]-4-methylanilino]pyrimido[4,5-d]pyrimidin-2-one?

The InChIKey is VXZKSKHYBFHWCE-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H25Cl2N7O2/c1-14-8-9-15(12-19(14)35-11-5-10-32(2)3)29-23-28-13-16-21(27)33(24(34)31-22(16)30-23)20-17(25)6-4-7-18(20)26/h4,6-9,12-13H,5,10-11,27H2,1-3H3,(H,29,30,31,34).

What are the key properties of 4-amino-3-(2,6-dichlorophenyl)-7-[3-[3-(dimethylamino)propoxy]-4-methylanilino]pyrimido[4,5-d]pyrimidin-2-one?

4-amino-3-(2,6-dichlorophenyl)-7-[3-[3-(dimethylamino)propoxy]-4-methylanilino]pyrimido[4,5-d]pyrimidin-2-one has a molecular weight of 514.42 g/mol, XLogP of 4.45, 8 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 4-amino-3-(2,6-dichlorophenyl)-7-[3-[3-(dimethylamino)propoxy]-4-methylanilino]pyrimido[4,5-d]pyrimidin-2-one is sourced from PubChem (CID 58455471), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).