4-(2,4-dichlorophenyl)-8-(2,6-dichlorophenyl)-2-(2-methoxyethylamino)-5,6-dihydropyrimido[4,5-d]pyrimidin-7-one

C21H17Cl4N5O2 — CID 23647638

About 4-(2,4-dichlorophenyl)-8-(2,6-dichlorophenyl)-2-(2-methoxyethylamino)-5,6-dihydropyrimido[4,5-d]pyrimidin-7-one

4-(2,4-dichlorophenyl)-8-(2,6-dichlorophenyl)-2-(2-methoxyethylamino)-5,6-dihydropyrimido[4,5-d]pyrimidin-7-one (PubChem CID 23647638) has the molecular formula C21H17Cl4N5O2 and a molecular weight of 513.21 g/mol. Its IUPAC name is 4-(2,4-dichlorophenyl)-8-(2,6-dichlorophenyl)-2-(2-methoxyethylamino)-5,6-dihydropyrimido[4,5-d]pyrimidin-7-one.

Molecular Properties

• Compound Name: 4-(2,4-dichlorophenyl)-8-(2,6-dichlorophenyl)-2-(2-methoxyethylamino)-5,6-dihydropyrimido[4,5-d]pyrimidin-7-one
• PubChem CID: 23647638
• Molecular Formula: C21H17Cl4N5O2
• Molecular Weight: 513.21 g/mol
• Exact Mass: 511.01
• IUPAC Name: 4-(2,4-dichlorophenyl)-8-(2,6-dichlorophenyl)-2-(2-methoxyethylamino)-5,6-dihydropyrimido[4,5-d]pyrimidin-7-one
• SMILES: COCCNc1nc(-c2ccc(Cl)cc2Cl)c2c(n1)N(c1c(Cl)cccc1Cl)C(=O)NC2
• InChI: InChI=1S/C21H17Cl4N5O2/c1-32-8-7-26-20-28-17(12-6-5-11(22)9-16(12)25)13-10-27-21(31)30(19(13)29-20)18-14(23)3-2-4-15(18)24/h2-6,9H,7-8,10H2,1H3,(H,27,31)(H,26,28,29)
• InChIKey: QDCOHEUEFPCTFZ-UHFFFAOYSA-N
• XLogP: 6.18
• TPSA: 79.38 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	513.21
LogP ≤ 5	6.18
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-(2,4-dichlorophenyl)-8-(2,6-dichlorophenyl)-2-(2-methoxyethylamino)-5,6-dihydropyrimido[4,5-d]pyrimidin-7-one?

The IUPAC name of 4-(2,4-dichlorophenyl)-8-(2,6-dichlorophenyl)-2-(2-methoxyethylamino)-5,6-dihydropyrimido[4,5-d]pyrimidin-7-one (CID 23647638) is 4-(2,4-dichlorophenyl)-8-(2,6-dichlorophenyl)-2-(2-methoxyethylamino)-5,6-dihydropyrimido[4,5-d]pyrimidin-7-one.

What is the SMILES notation for 4-(2,4-dichlorophenyl)-8-(2,6-dichlorophenyl)-2-(2-methoxyethylamino)-5,6-dihydropyrimido[4,5-d]pyrimidin-7-one?

The canonical SMILES for 4-(2,4-dichlorophenyl)-8-(2,6-dichlorophenyl)-2-(2-methoxyethylamino)-5,6-dihydropyrimido[4,5-d]pyrimidin-7-one is COCCNc1nc(-c2ccc(Cl)cc2Cl)c2c(n1)N(c1c(Cl)cccc1Cl)C(=O)NC2.

What is the InChIKey of 4-(2,4-dichlorophenyl)-8-(2,6-dichlorophenyl)-2-(2-methoxyethylamino)-5,6-dihydropyrimido[4,5-d]pyrimidin-7-one?

The InChIKey is QDCOHEUEFPCTFZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17Cl4N5O2/c1-32-8-7-26-20-28-17(12-6-5-11(22)9-16(12)25)13-10-27-21(31)30(19(13)29-20)18-14(23)3-2-4-15(18)24/h2-6,9H,7-8,10H2,1H3,(H,27,31)(H,26,28,29).

What are the key properties of 4-(2,4-dichlorophenyl)-8-(2,6-dichlorophenyl)-2-(2-methoxyethylamino)-5,6-dihydropyrimido[4,5-d]pyrimidin-7-one?

4-(2,4-dichlorophenyl)-8-(2,6-dichlorophenyl)-2-(2-methoxyethylamino)-5,6-dihydropyrimido[4,5-d]pyrimidin-7-one has a molecular weight of 513.21 g/mol, XLogP of 6.18, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 4-(2,4-dichlorophenyl)-8-(2,6-dichlorophenyl)-2-(2-methoxyethylamino)-5,6-dihydropyrimido[4,5-d]pyrimidin-7-one is sourced from PubChem (CID 23647638), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).