6-N-[2-[[4-(2,4-dichlorophenyl)-5-(morpholin-4-ylmethyl)pyrimidin-2-yl]amino]ethyl]-3-nitropyridine-2,6-diamine

C22H24Cl2N8O3 — CID 22142787

About 6-N-[2-[[4-(2,4-dichlorophenyl)-5-(morpholin-4-ylmethyl)pyrimidin-2-yl]amino]ethyl]-3-nitropyridine-2,6-diamine

6-N-[2-[[4-(2,4-dichlorophenyl)-5-(morpholin-4-ylmethyl)pyrimidin-2-yl]amino]ethyl]-3-nitropyridine-2,6-diamine (PubChem CID 22142787) has the molecular formula C22H24Cl2N8O3 and a molecular weight of 519.39 g/mol. Its IUPAC name is 6-N-[2-[[4-(2,4-dichlorophenyl)-5-(morpholin-4-ylmethyl)pyrimidin-2-yl]amino]ethyl]-3-nitropyridine-2,6-diamine.

Molecular Properties

• Compound Name: 6-N-[2-[[4-(2,4-dichlorophenyl)-5-(morpholin-4-ylmethyl)pyrimidin-2-yl]amino]ethyl]-3-nitropyridine-2,6-diamine
• PubChem CID: 22142787
• Molecular Formula: C22H24Cl2N8O3
• Molecular Weight: 519.39 g/mol
• Exact Mass: 518.13
• IUPAC Name: 6-N-[2-[[4-(2,4-dichlorophenyl)-5-(morpholin-4-ylmethyl)pyrimidin-2-yl]amino]ethyl]-3-nitropyridine-2,6-diamine
• SMILES: Nc1nc(NCCNc2ncc(CN3CCOCC3)c(-c3ccc(Cl)cc3Cl)n2)ccc1[N+](=O)[O-]
• InChI: InChI=1S/C22H24Cl2N8O3/c23-15-1-2-16(17(24)11-15)20-14(13-31-7-9-35-10-8-31)12-28-22(30-20)27-6-5-26-19-4-3-18(32(33)34)21(25)29-19/h1-4,11-12H,5-10,13H2,(H3,25,26,29)(H,27,28,30)
• InChIKey: TXOYZCCRXUHAJY-UHFFFAOYSA-N
• XLogP: 3.69
• TPSA: 144.36 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 10
• Rotatable Bonds: 9
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	519.39
LogP ≤ 5	3.69
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 6-N-[2-[[4-(2,4-dichlorophenyl)-5-(morpholin-4-ylmethyl)pyrimidin-2-yl]amino]ethyl]-3-nitropyridine-2,6-diamine?

The IUPAC name of 6-N-[2-[[4-(2,4-dichlorophenyl)-5-(morpholin-4-ylmethyl)pyrimidin-2-yl]amino]ethyl]-3-nitropyridine-2,6-diamine (CID 22142787) is 6-N-[2-[[4-(2,4-dichlorophenyl)-5-(morpholin-4-ylmethyl)pyrimidin-2-yl]amino]ethyl]-3-nitropyridine-2,6-diamine.

What is the SMILES notation for 6-N-[2-[[4-(2,4-dichlorophenyl)-5-(morpholin-4-ylmethyl)pyrimidin-2-yl]amino]ethyl]-3-nitropyridine-2,6-diamine?

The canonical SMILES for 6-N-[2-[[4-(2,4-dichlorophenyl)-5-(morpholin-4-ylmethyl)pyrimidin-2-yl]amino]ethyl]-3-nitropyridine-2,6-diamine is Nc1nc(NCCNc2ncc(CN3CCOCC3)c(-c3ccc(Cl)cc3Cl)n2)ccc1[N+](=O)[O-].

What is the InChIKey of 6-N-[2-[[4-(2,4-dichlorophenyl)-5-(morpholin-4-ylmethyl)pyrimidin-2-yl]amino]ethyl]-3-nitropyridine-2,6-diamine?

The InChIKey is TXOYZCCRXUHAJY-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24Cl2N8O3/c23-15-1-2-16(17(24)11-15)20-14(13-31-7-9-35-10-8-31)12-28-22(30-20)27-6-5-26-19-4-3-18(32(33)34)21(25)29-19/h1-4,11-12H,5-10,13H2,(H3,25,26,29)(H,27,28,30).

What are the key properties of 6-N-[2-[[4-(2,4-dichlorophenyl)-5-(morpholin-4-ylmethyl)pyrimidin-2-yl]amino]ethyl]-3-nitropyridine-2,6-diamine?

6-N-[2-[[4-(2,4-dichlorophenyl)-5-(morpholin-4-ylmethyl)pyrimidin-2-yl]amino]ethyl]-3-nitropyridine-2,6-diamine has a molecular weight of 519.39 g/mol, XLogP of 3.69, 9 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 6-N-[2-[[4-(2,4-dichlorophenyl)-5-(morpholin-4-ylmethyl)pyrimidin-2-yl]amino]ethyl]-3-nitropyridine-2,6-diamine is sourced from PubChem (CID 22142787), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).