N-[2-[[2-methyl-6-[(4-methyl-2-pyridinyl)amino]pyrimidin-4-yl]amino]ethyl]-4-nitrobenzamide

C20H21N7O3 — CID 122315740

About N-[2-[[2-methyl-6-[(4-methyl-2-pyridinyl)amino]pyrimidin-4-yl]amino]ethyl]-4-nitrobenzamide

N-[2-[[2-methyl-6-[(4-methyl-2-pyridinyl)amino]pyrimidin-4-yl]amino]ethyl]-4-nitrobenzamide (PubChem CID 122315740) has the molecular formula C20H21N7O3 and a molecular weight of 407.43 g/mol. Its IUPAC name is N-[2-[[2-methyl-6-[(4-methyl-2-pyridinyl)amino]pyrimidin-4-yl]amino]ethyl]-4-nitrobenzamide.

Molecular Properties

• Compound Name: N-[2-[[2-methyl-6-[(4-methyl-2-pyridinyl)amino]pyrimidin-4-yl]amino]ethyl]-4-nitrobenzamide
• PubChem CID: 122315740
• Molecular Formula: C20H21N7O3
• Molecular Weight: 407.43 g/mol
• Exact Mass: 407.17
• IUPAC Name: N-[2-[[2-methyl-6-[(4-methyl-2-pyridinyl)amino]pyrimidin-4-yl]amino]ethyl]-4-nitrobenzamide
• SMILES: Cc1ccnc(Nc2cc(NCCNC(=O)c3ccc([N+](=O)[O-])cc3)nc(C)n2)c1
• InChI: InChI=1S/C20H21N7O3/c1-13-7-8-21-17(11-13)26-19-12-18(24-14(2)25-19)22-9-10-23-20(28)15-3-5-16(6-4-15)27(29)30/h3-8,11-12H,9-10H2,1-2H3,(H,23,28)(H2,21,22,24,25,26)
• InChIKey: RHWOZSLUQHVEKY-UHFFFAOYSA-N
• XLogP: 2.98
• TPSA: 134.97 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	407.43
LogP ≤ 5	2.98
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

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 N-[2-[[2-methyl-6-[(4-methyl-2-pyridinyl)amino]pyrimidin-4-yl]amino]ethyl]-4-nitrobenzamide?

The IUPAC name of N-[2-[[2-methyl-6-[(4-methyl-2-pyridinyl)amino]pyrimidin-4-yl]amino]ethyl]-4-nitrobenzamide (CID 122315740) is N-[2-[[2-methyl-6-[(4-methyl-2-pyridinyl)amino]pyrimidin-4-yl]amino]ethyl]-4-nitrobenzamide.

What is the SMILES notation for N-[2-[[2-methyl-6-[(4-methyl-2-pyridinyl)amino]pyrimidin-4-yl]amino]ethyl]-4-nitrobenzamide?

The canonical SMILES for N-[2-[[2-methyl-6-[(4-methyl-2-pyridinyl)amino]pyrimidin-4-yl]amino]ethyl]-4-nitrobenzamide is Cc1ccnc(Nc2cc(NCCNC(=O)c3ccc([N+](=O)[O-])cc3)nc(C)n2)c1.

What is the InChIKey of N-[2-[[2-methyl-6-[(4-methyl-2-pyridinyl)amino]pyrimidin-4-yl]amino]ethyl]-4-nitrobenzamide?

The InChIKey is RHWOZSLUQHVEKY-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21N7O3/c1-13-7-8-21-17(11-13)26-19-12-18(24-14(2)25-19)22-9-10-23-20(28)15-3-5-16(6-4-15)27(29)30/h3-8,11-12H,9-10H2,1-2H3,(H,23,28)(H2,21,22,24,25,26).

What are the key properties of N-[2-[[2-methyl-6-[(4-methyl-2-pyridinyl)amino]pyrimidin-4-yl]amino]ethyl]-4-nitrobenzamide?

N-[2-[[2-methyl-6-[(4-methyl-2-pyridinyl)amino]pyrimidin-4-yl]amino]ethyl]-4-nitrobenzamide has a molecular weight of 407.43 g/mol, XLogP of 2.98, 8 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-[[2-methyl-6-[(4-methyl-2-pyridinyl)amino]pyrimidin-4-yl]amino]ethyl]-4-nitrobenzamide is sourced from PubChem (CID 122315740), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).