2-[[6-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-5-nitropyrimidin-4-yl]amino]-N-naphthalen-2-ylacetamide

C28H27N7O5 — CID 3569299

About 2-[[6-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-5-nitropyrimidin-4-yl]amino]-N-naphthalen-2-ylacetamide

2-[[6-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-5-nitropyrimidin-4-yl]amino]-N-naphthalen-2-ylacetamide (PubChem CID 3569299) has the molecular formula C28H27N7O5 and a molecular weight of 541.57 g/mol. Its IUPAC name is 2-[[6-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-5-nitropyrimidin-4-yl]amino]-N-naphthalen-2-ylacetamide.

Molecular Properties

• Compound Name: 2-[[6-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-5-nitropyrimidin-4-yl]amino]-N-naphthalen-2-ylacetamide
• PubChem CID: 3569299
• Molecular Formula: C28H27N7O5
• Molecular Weight: 541.57 g/mol
• Exact Mass: 541.21
• IUPAC Name: 2-[[6-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-5-nitropyrimidin-4-yl]amino]-N-naphthalen-2-ylacetamide
• SMILES: O=C(CNc1ncnc(N2CCN(Cc3ccc4c(c3)OCO4)CC2)c1[N+](=O)[O-])Nc1ccc2ccccc2c1
• InChI: InChI=1S/C28H27N7O5/c36-25(32-22-7-6-20-3-1-2-4-21(20)14-22)15-29-27-26(35(37)38)28(31-17-30-27)34-11-9-33(10-12-34)16-19-5-8-23-24(13-19)40-18-39-23/h1-8,13-14,17H,9-12,15-16,18H2,(H,32,36)(H,29,30,31)
• InChIKey: HFSUNHZPCNPWLK-UHFFFAOYSA-N
• XLogP: 3.64
• TPSA: 134.99 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 8
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	541.57
LogP ≤ 5	3.64
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

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 2-[[6-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-5-nitropyrimidin-4-yl]amino]-N-naphthalen-2-ylacetamide?

The IUPAC name of 2-[[6-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-5-nitropyrimidin-4-yl]amino]-N-naphthalen-2-ylacetamide (CID 3569299) is 2-[[6-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-5-nitropyrimidin-4-yl]amino]-N-naphthalen-2-ylacetamide.

What is the SMILES notation for 2-[[6-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-5-nitropyrimidin-4-yl]amino]-N-naphthalen-2-ylacetamide?

The canonical SMILES for 2-[[6-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-5-nitropyrimidin-4-yl]amino]-N-naphthalen-2-ylacetamide is O=C(CNc1ncnc(N2CCN(Cc3ccc4c(c3)OCO4)CC2)c1[N+](=O)[O-])Nc1ccc2ccccc2c1.

What is the InChIKey of 2-[[6-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-5-nitropyrimidin-4-yl]amino]-N-naphthalen-2-ylacetamide?

The InChIKey is HFSUNHZPCNPWLK-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H27N7O5/c36-25(32-22-7-6-20-3-1-2-4-21(20)14-22)15-29-27-26(35(37)38)28(31-17-30-27)34-11-9-33(10-12-34)16-19-5-8-23-24(13-19)40-18-39-23/h1-8,13-14,17H,9-12,15-16,18H2,(H,32,36)(H,29,30,31).

What are the key properties of 2-[[6-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-5-nitropyrimidin-4-yl]amino]-N-naphthalen-2-ylacetamide?

2-[[6-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-5-nitropyrimidin-4-yl]amino]-N-naphthalen-2-ylacetamide has a molecular weight of 541.57 g/mol, XLogP of 3.64, 8 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[6-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-5-nitropyrimidin-4-yl]amino]-N-naphthalen-2-ylacetamide is sourced from PubChem (CID 3569299), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).