6-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-N-[(4-chlorophenyl)methyl]-5-nitropyrimidin-4-amine

C23H23ClN6O4 — CID 22534942

About 6-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-N-[(4-chlorophenyl)methyl]-5-nitropyrimidin-4-amine

6-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-N-[(4-chlorophenyl)methyl]-5-nitropyrimidin-4-amine (PubChem CID 22534942) has the molecular formula C23H23ClN6O4 and a molecular weight of 482.93 g/mol. Its IUPAC name is 6-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-N-[(4-chlorophenyl)methyl]-5-nitropyrimidin-4-amine.

Molecular Properties

• Compound Name: 6-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-N-[(4-chlorophenyl)methyl]-5-nitropyrimidin-4-amine
• PubChem CID: 22534942
• Molecular Formula: C23H23ClN6O4
• Molecular Weight: 482.93 g/mol
• Exact Mass: 482.15
• IUPAC Name: 6-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-N-[(4-chlorophenyl)methyl]-5-nitropyrimidin-4-amine
• SMILES: O=[N+]([O-])c1c(NCc2ccc(Cl)cc2)ncnc1N1CCN(Cc2ccc3c(c2)OCO3)CC1
• InChI: InChI=1S/C23H23ClN6O4/c24-18-4-1-16(2-5-18)12-25-22-21(30(31)32)23(27-14-26-22)29-9-7-28(8-10-29)13-17-3-6-19-20(11-17)34-15-33-19/h1-6,11,14H,7-10,12-13,15H2,(H,25,26,27)
• InChIKey: OYTGGNPIFQWWBR-UHFFFAOYSA-N
• XLogP: 3.70
• TPSA: 105.89 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 7
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	482.93
LogP ≤ 5	3.70
H-Bond Donors ≤ 5	1
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 6-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-N-[(4-chlorophenyl)methyl]-5-nitropyrimidin-4-amine?

The IUPAC name of 6-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-N-[(4-chlorophenyl)methyl]-5-nitropyrimidin-4-amine (CID 22534942) is 6-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-N-[(4-chlorophenyl)methyl]-5-nitropyrimidin-4-amine.

What is the SMILES notation for 6-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-N-[(4-chlorophenyl)methyl]-5-nitropyrimidin-4-amine?

The canonical SMILES for 6-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-N-[(4-chlorophenyl)methyl]-5-nitropyrimidin-4-amine is O=[N+]([O-])c1c(NCc2ccc(Cl)cc2)ncnc1N1CCN(Cc2ccc3c(c2)OCO3)CC1.

What is the InChIKey of 6-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-N-[(4-chlorophenyl)methyl]-5-nitropyrimidin-4-amine?

The InChIKey is OYTGGNPIFQWWBR-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23ClN6O4/c24-18-4-1-16(2-5-18)12-25-22-21(30(31)32)23(27-14-26-22)29-9-7-28(8-10-29)13-17-3-6-19-20(11-17)34-15-33-19/h1-6,11,14H,7-10,12-13,15H2,(H,25,26,27).

What are the key properties of 6-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-N-[(4-chlorophenyl)methyl]-5-nitropyrimidin-4-amine?

6-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-N-[(4-chlorophenyl)methyl]-5-nitropyrimidin-4-amine has a molecular weight of 482.93 g/mol, XLogP of 3.70, 7 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-N-[(4-chlorophenyl)methyl]-5-nitropyrimidin-4-amine is sourced from PubChem (CID 22534942), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).