1-[2-[6-[4-(furan-2-carbonyl)piperazin-1-yl]-5-nitropyrimidin-4-yl]oxyphenyl]propan-1-one

C22H21N5O6 — CID 3351185

About 1-[2-[6-[4-(furan-2-carbonyl)piperazin-1-yl]-5-nitropyrimidin-4-yl]oxyphenyl]propan-1-one

1-[2-[6-[4-(furan-2-carbonyl)piperazin-1-yl]-5-nitropyrimidin-4-yl]oxyphenyl]propan-1-one (PubChem CID 3351185) has the molecular formula C22H21N5O6 and a molecular weight of 451.44 g/mol. Its IUPAC name is 1-[2-[6-[4-(furan-2-carbonyl)piperazin-1-yl]-5-nitropyrimidin-4-yl]oxyphenyl]propan-1-one.

Molecular Properties

• Compound Name: 1-[2-[6-[4-(furan-2-carbonyl)piperazin-1-yl]-5-nitropyrimidin-4-yl]oxyphenyl]propan-1-one
• PubChem CID: 3351185
• Molecular Formula: C22H21N5O6
• Molecular Weight: 451.44 g/mol
• Exact Mass: 451.15
• IUPAC Name: 1-[2-[6-[4-(furan-2-carbonyl)piperazin-1-yl]-5-nitropyrimidin-4-yl]oxyphenyl]propan-1-one
• SMILES: CCC(=O)c1ccccc1Oc1ncnc(N2CCN(C(=O)c3ccco3)CC2)c1[N+](=O)[O-]
• InChI: InChI=1S/C22H21N5O6/c1-2-16(28)15-6-3-4-7-17(15)33-21-19(27(30)31)20(23-14-24-21)25-9-11-26(12-10-25)22(29)18-8-5-13-32-18/h3-8,13-14H,2,9-12H2,1H3
• InChIKey: VLTPIIOBSMVSRC-UHFFFAOYSA-N
• XLogP: 3.33
• TPSA: 131.91 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 7
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	451.44
LogP ≤ 5	3.33
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	9

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-[2-[6-[4-(furan-2-carbonyl)piperazin-1-yl]-5-nitropyrimidin-4-yl]oxyphenyl]propan-1-one?

The IUPAC name of 1-[2-[6-[4-(furan-2-carbonyl)piperazin-1-yl]-5-nitropyrimidin-4-yl]oxyphenyl]propan-1-one (CID 3351185) is 1-[2-[6-[4-(furan-2-carbonyl)piperazin-1-yl]-5-nitropyrimidin-4-yl]oxyphenyl]propan-1-one.

What is the SMILES notation for 1-[2-[6-[4-(furan-2-carbonyl)piperazin-1-yl]-5-nitropyrimidin-4-yl]oxyphenyl]propan-1-one?

The canonical SMILES for 1-[2-[6-[4-(furan-2-carbonyl)piperazin-1-yl]-5-nitropyrimidin-4-yl]oxyphenyl]propan-1-one is CCC(=O)c1ccccc1Oc1ncnc(N2CCN(C(=O)c3ccco3)CC2)c1[N+](=O)[O-].

What is the InChIKey of 1-[2-[6-[4-(furan-2-carbonyl)piperazin-1-yl]-5-nitropyrimidin-4-yl]oxyphenyl]propan-1-one?

The InChIKey is VLTPIIOBSMVSRC-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21N5O6/c1-2-16(28)15-6-3-4-7-17(15)33-21-19(27(30)31)20(23-14-24-21)25-9-11-26(12-10-25)22(29)18-8-5-13-32-18/h3-8,13-14H,2,9-12H2,1H3.

What are the key properties of 1-[2-[6-[4-(furan-2-carbonyl)piperazin-1-yl]-5-nitropyrimidin-4-yl]oxyphenyl]propan-1-one?

1-[2-[6-[4-(furan-2-carbonyl)piperazin-1-yl]-5-nitropyrimidin-4-yl]oxyphenyl]propan-1-one has a molecular weight of 451.44 g/mol, XLogP of 3.33, 7 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[2-[6-[4-(furan-2-carbonyl)piperazin-1-yl]-5-nitropyrimidin-4-yl]oxyphenyl]propan-1-one is sourced from PubChem (CID 3351185), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).