ethyl 4-[6-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-5-nitropyrimidin-4-yl]piperazine-1-carboxylate

C19H22N6O6 — CID 22530619

About ethyl 4-[6-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-5-nitropyrimidin-4-yl]piperazine-1-carboxylate

ethyl 4-[6-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-5-nitropyrimidin-4-yl]piperazine-1-carboxylate (PubChem CID 22530619) has the molecular formula C19H22N6O6 and a molecular weight of 430.42 g/mol. Its IUPAC name is ethyl 4-[6-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-5-nitropyrimidin-4-yl]piperazine-1-carboxylate.

Molecular Properties

• Compound Name: ethyl 4-[6-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-5-nitropyrimidin-4-yl]piperazine-1-carboxylate
• PubChem CID: 22530619
• Molecular Formula: C19H22N6O6
• Molecular Weight: 430.42 g/mol
• Exact Mass: 430.16
• IUPAC Name: ethyl 4-[6-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-5-nitropyrimidin-4-yl]piperazine-1-carboxylate
• SMILES: CCOC(=O)N1CCN(c2ncnc(Nc3ccc4c(c3)OCCO4)c2[N+](=O)[O-])CC1
• InChI: InChI=1S/C19H22N6O6/c1-2-29-19(26)24-7-5-23(6-8-24)18-16(25(27)28)17(20-12-21-18)22-13-3-4-14-15(11-13)31-10-9-30-14/h3-4,11-12H,2,5-10H2,1H3,(H,20,21,22)
• InChIKey: HRNIRBBTJRODET-UHFFFAOYSA-N
• XLogP: 2.18
• TPSA: 132.19 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 5
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	430.42
LogP ≤ 5	2.18
H-Bond Donors ≤ 5	1
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 ethyl 4-[6-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-5-nitropyrimidin-4-yl]piperazine-1-carboxylate?

The IUPAC name of ethyl 4-[6-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-5-nitropyrimidin-4-yl]piperazine-1-carboxylate (CID 22530619) is ethyl 4-[6-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-5-nitropyrimidin-4-yl]piperazine-1-carboxylate.

What is the SMILES notation for ethyl 4-[6-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-5-nitropyrimidin-4-yl]piperazine-1-carboxylate?

The canonical SMILES for ethyl 4-[6-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-5-nitropyrimidin-4-yl]piperazine-1-carboxylate is CCOC(=O)N1CCN(c2ncnc(Nc3ccc4c(c3)OCCO4)c2[N+](=O)[O-])CC1.

What is the InChIKey of ethyl 4-[6-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-5-nitropyrimidin-4-yl]piperazine-1-carboxylate?

The InChIKey is HRNIRBBTJRODET-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22N6O6/c1-2-29-19(26)24-7-5-23(6-8-24)18-16(25(27)28)17(20-12-21-18)22-13-3-4-14-15(11-13)31-10-9-30-14/h3-4,11-12H,2,5-10H2,1H3,(H,20,21,22).

What are the key properties of ethyl 4-[6-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-5-nitropyrimidin-4-yl]piperazine-1-carboxylate?

ethyl 4-[6-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-5-nitropyrimidin-4-yl]piperazine-1-carboxylate has a molecular weight of 430.42 g/mol, XLogP of 2.18, 5 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 4-[6-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-5-nitropyrimidin-4-yl]piperazine-1-carboxylate is sourced from PubChem (CID 22530619), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).