N-(2,3-dihydro-1,4-benzodioxin-6-yl)-6-(2-methylpiperidin-1-yl)-5-nitropyrimidin-4-amine

C18H21N5O4 — CID 23492094

About N-(2,3-dihydro-1,4-benzodioxin-6-yl)-6-(2-methylpiperidin-1-yl)-5-nitropyrimidin-4-amine

N-(2,3-dihydro-1,4-benzodioxin-6-yl)-6-(2-methylpiperidin-1-yl)-5-nitropyrimidin-4-amine (PubChem CID 23492094) has the molecular formula C18H21N5O4 and a molecular weight of 371.40 g/mol. Its IUPAC name is N-(2,3-dihydro-1,4-benzodioxin-6-yl)-6-(2-methylpiperidin-1-yl)-5-nitropyrimidin-4-amine.

Molecular Properties

• Compound Name: N-(2,3-dihydro-1,4-benzodioxin-6-yl)-6-(2-methylpiperidin-1-yl)-5-nitropyrimidin-4-amine
• PubChem CID: 23492094
• Molecular Formula: C18H21N5O4
• Molecular Weight: 371.40 g/mol
• Exact Mass: 371.16
• IUPAC Name: N-(2,3-dihydro-1,4-benzodioxin-6-yl)-6-(2-methylpiperidin-1-yl)-5-nitropyrimidin-4-amine
• SMILES: CC1CCCCN1c1ncnc(Nc2ccc3c(c2)OCCO3)c1[N+](=O)[O-]
• InChI: InChI=1S/C18H21N5O4/c1-12-4-2-3-7-22(12)18-16(23(24)25)17(19-11-20-18)21-13-5-6-14-15(10-13)27-9-8-26-14/h5-6,10-12H,2-4,7-9H2,1H3,(H,19,20,21)
• InChIKey: PBAUQJYBYYKGAM-UHFFFAOYSA-N
• XLogP: 3.28
• TPSA: 102.65 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 4
• Heavy Atoms: 27
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	371.40
LogP ≤ 5	3.28
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

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 N-(2,3-dihydro-1,4-benzodioxin-6-yl)-6-(2-methylpiperidin-1-yl)-5-nitropyrimidin-4-amine?

The IUPAC name of N-(2,3-dihydro-1,4-benzodioxin-6-yl)-6-(2-methylpiperidin-1-yl)-5-nitropyrimidin-4-amine (CID 23492094) is N-(2,3-dihydro-1,4-benzodioxin-6-yl)-6-(2-methylpiperidin-1-yl)-5-nitropyrimidin-4-amine.

What is the SMILES notation for N-(2,3-dihydro-1,4-benzodioxin-6-yl)-6-(2-methylpiperidin-1-yl)-5-nitropyrimidin-4-amine?

The canonical SMILES for N-(2,3-dihydro-1,4-benzodioxin-6-yl)-6-(2-methylpiperidin-1-yl)-5-nitropyrimidin-4-amine is CC1CCCCN1c1ncnc(Nc2ccc3c(c2)OCCO3)c1[N+](=O)[O-].

What is the InChIKey of N-(2,3-dihydro-1,4-benzodioxin-6-yl)-6-(2-methylpiperidin-1-yl)-5-nitropyrimidin-4-amine?

The InChIKey is PBAUQJYBYYKGAM-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21N5O4/c1-12-4-2-3-7-22(12)18-16(23(24)25)17(19-11-20-18)21-13-5-6-14-15(10-13)27-9-8-26-14/h5-6,10-12H,2-4,7-9H2,1H3,(H,19,20,21).

What are the key properties of N-(2,3-dihydro-1,4-benzodioxin-6-yl)-6-(2-methylpiperidin-1-yl)-5-nitropyrimidin-4-amine?

N-(2,3-dihydro-1,4-benzodioxin-6-yl)-6-(2-methylpiperidin-1-yl)-5-nitropyrimidin-4-amine has a molecular weight of 371.40 g/mol, XLogP of 3.28, 4 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-(2,3-dihydro-1,4-benzodioxin-6-yl)-6-(2-methylpiperidin-1-yl)-5-nitropyrimidin-4-amine is sourced from PubChem (CID 23492094), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).