benzyl 5-[[6-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-5-nitropyrimidin-4-yl]amino]pentanoate

C28H32N6O6 — CID 3465858

About benzyl 5-[[6-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-5-nitropyrimidin-4-yl]amino]pentanoate

benzyl 5-[[6-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-5-nitropyrimidin-4-yl]amino]pentanoate (PubChem CID 3465858) has the molecular formula C28H32N6O6 and a molecular weight of 548.60 g/mol. Its IUPAC name is benzyl 5-[[6-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-5-nitropyrimidin-4-yl]amino]pentanoate.

Molecular Properties

• Compound Name: benzyl 5-[[6-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-5-nitropyrimidin-4-yl]amino]pentanoate
• PubChem CID: 3465858
• Molecular Formula: C28H32N6O6
• Molecular Weight: 548.60 g/mol
• Exact Mass: 548.24
• IUPAC Name: benzyl 5-[[6-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-5-nitropyrimidin-4-yl]amino]pentanoate
• SMILES: O=C(CCCCNc1ncnc(N2CCN(Cc3ccc4c(c3)OCO4)CC2)c1[N+](=O)[O-])OCc1ccccc1
• InChI: InChI=1S/C28H32N6O6/c35-25(38-18-21-6-2-1-3-7-21)8-4-5-11-29-27-26(34(36)37)28(31-19-30-27)33-14-12-32(13-15-33)17-22-9-10-23-24(16-22)40-20-39-23/h1-3,6-7,9-10,16,19H,4-5,8,11-15,17-18,20H2,(H,29,30,31)
• InChIKey: FABXTYLLLQXDKG-UHFFFAOYSA-N
• XLogP: 3.76
• TPSA: 132.19 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 11
• Rotatable Bonds: 12
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	548.60
LogP ≤ 5	3.76
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	11

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 benzyl 5-[[6-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-5-nitropyrimidin-4-yl]amino]pentanoate?

The IUPAC name of benzyl 5-[[6-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-5-nitropyrimidin-4-yl]amino]pentanoate (CID 3465858) is benzyl 5-[[6-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-5-nitropyrimidin-4-yl]amino]pentanoate.

What is the SMILES notation for benzyl 5-[[6-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-5-nitropyrimidin-4-yl]amino]pentanoate?

The canonical SMILES for benzyl 5-[[6-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-5-nitropyrimidin-4-yl]amino]pentanoate is O=C(CCCCNc1ncnc(N2CCN(Cc3ccc4c(c3)OCO4)CC2)c1[N+](=O)[O-])OCc1ccccc1.

What is the InChIKey of benzyl 5-[[6-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-5-nitropyrimidin-4-yl]amino]pentanoate?

The InChIKey is FABXTYLLLQXDKG-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H32N6O6/c35-25(38-18-21-6-2-1-3-7-21)8-4-5-11-29-27-26(34(36)37)28(31-19-30-27)33-14-12-32(13-15-33)17-22-9-10-23-24(16-22)40-20-39-23/h1-3,6-7,9-10,16,19H,4-5,8,11-15,17-18,20H2,(H,29,30,31).

What are the key properties of benzyl 5-[[6-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-5-nitropyrimidin-4-yl]amino]pentanoate?

benzyl 5-[[6-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-5-nitropyrimidin-4-yl]amino]pentanoate has a molecular weight of 548.60 g/mol, XLogP of 3.76, 12 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for benzyl 5-[[6-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-5-nitropyrimidin-4-yl]amino]pentanoate is sourced from PubChem (CID 3465858), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).