1-[4-[[5-nitro-6-(4-propan-2-ylanilino)pyrimidin-4-yl]amino]phenyl]ethanone

C21H21N5O3 — CID 23486554

About 1-[4-[[5-nitro-6-(4-propan-2-ylanilino)pyrimidin-4-yl]amino]phenyl]ethanone

1-[4-[[5-nitro-6-(4-propan-2-ylanilino)pyrimidin-4-yl]amino]phenyl]ethanone (PubChem CID 23486554) has the molecular formula C21H21N5O3 and a molecular weight of 391.43 g/mol. Its IUPAC name is 1-[4-[[5-nitro-6-(4-propan-2-ylanilino)pyrimidin-4-yl]amino]phenyl]ethanone.

Molecular Properties

• Compound Name: 1-[4-[[5-nitro-6-(4-propan-2-ylanilino)pyrimidin-4-yl]amino]phenyl]ethanone
• PubChem CID: 23486554
• Molecular Formula: C21H21N5O3
• Molecular Weight: 391.43 g/mol
• Exact Mass: 391.16
• IUPAC Name: 1-[4-[[5-nitro-6-(4-propan-2-ylanilino)pyrimidin-4-yl]amino]phenyl]ethanone
• SMILES: CC(=O)c1ccc(Nc2ncnc(Nc3ccc(C(C)C)cc3)c2[N+](=O)[O-])cc1
• InChI: InChI=1S/C21H21N5O3/c1-13(2)15-4-8-17(9-5-15)24-20-19(26(28)29)21(23-12-22-20)25-18-10-6-16(7-11-18)14(3)27/h4-13H,1-3H3,(H2,22,23,24,25)
• InChIKey: MEOKZUZPOUIXJP-UHFFFAOYSA-N
• XLogP: 5.20
• TPSA: 110.05 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	391.43
LogP ≤ 5	5.20
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'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 1-[4-[[5-nitro-6-(4-propan-2-ylanilino)pyrimidin-4-yl]amino]phenyl]ethanone?

The IUPAC name of 1-[4-[[5-nitro-6-(4-propan-2-ylanilino)pyrimidin-4-yl]amino]phenyl]ethanone (CID 23486554) is 1-[4-[[5-nitro-6-(4-propan-2-ylanilino)pyrimidin-4-yl]amino]phenyl]ethanone.

What is the SMILES notation for 1-[4-[[5-nitro-6-(4-propan-2-ylanilino)pyrimidin-4-yl]amino]phenyl]ethanone?

The canonical SMILES for 1-[4-[[5-nitro-6-(4-propan-2-ylanilino)pyrimidin-4-yl]amino]phenyl]ethanone is CC(=O)c1ccc(Nc2ncnc(Nc3ccc(C(C)C)cc3)c2[N+](=O)[O-])cc1.

What is the InChIKey of 1-[4-[[5-nitro-6-(4-propan-2-ylanilino)pyrimidin-4-yl]amino]phenyl]ethanone?

The InChIKey is MEOKZUZPOUIXJP-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21N5O3/c1-13(2)15-4-8-17(9-5-15)24-20-19(26(28)29)21(23-12-22-20)25-18-10-6-16(7-11-18)14(3)27/h4-13H,1-3H3,(H2,22,23,24,25).

What are the key properties of 1-[4-[[5-nitro-6-(4-propan-2-ylanilino)pyrimidin-4-yl]amino]phenyl]ethanone?

1-[4-[[5-nitro-6-(4-propan-2-ylanilino)pyrimidin-4-yl]amino]phenyl]ethanone has a molecular weight of 391.43 g/mol, XLogP of 5.20, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[4-[[5-nitro-6-(4-propan-2-ylanilino)pyrimidin-4-yl]amino]phenyl]ethanone is sourced from PubChem (CID 23486554), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).