6-[4-(4-methoxyphenyl)piperazin-1-yl]-5-nitro-N-(pyridin-3-ylmethyl)pyrimidin-4-amine

C21H23N7O3 — CID 23481252

About 6-[4-(4-methoxyphenyl)piperazin-1-yl]-5-nitro-N-(pyridin-3-ylmethyl)pyrimidin-4-amine

6-[4-(4-methoxyphenyl)piperazin-1-yl]-5-nitro-N-(pyridin-3-ylmethyl)pyrimidin-4-amine (PubChem CID 23481252) has the molecular formula C21H23N7O3 and a molecular weight of 421.46 g/mol. Its IUPAC name is 6-[4-(4-methoxyphenyl)piperazin-1-yl]-5-nitro-N-(pyridin-3-ylmethyl)pyrimidin-4-amine.

Molecular Properties

• Compound Name: 6-[4-(4-methoxyphenyl)piperazin-1-yl]-5-nitro-N-(pyridin-3-ylmethyl)pyrimidin-4-amine
• PubChem CID: 23481252
• Molecular Formula: C21H23N7O3
• Molecular Weight: 421.46 g/mol
• Exact Mass: 421.19
• IUPAC Name: 6-[4-(4-methoxyphenyl)piperazin-1-yl]-5-nitro-N-(pyridin-3-ylmethyl)pyrimidin-4-amine
• SMILES: COc1ccc(N2CCN(c3ncnc(NCc4cccnc4)c3[N+](=O)[O-])CC2)cc1
• InChI: InChI=1S/C21H23N7O3/c1-31-18-6-4-17(5-7-18)26-9-11-27(12-10-26)21-19(28(29)30)20(24-15-25-21)23-14-16-3-2-8-22-13-16/h2-8,13,15H,9-12,14H2,1H3,(H,23,24,25)
• InChIKey: YZZXJHQROLPFKB-UHFFFAOYSA-N
• XLogP: 2.73
• TPSA: 109.55 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 7
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	421.46
LogP ≤ 5	2.73
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_C(246)', '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 6-[4-(4-methoxyphenyl)piperazin-1-yl]-5-nitro-N-(pyridin-3-ylmethyl)pyrimidin-4-amine?

The IUPAC name of 6-[4-(4-methoxyphenyl)piperazin-1-yl]-5-nitro-N-(pyridin-3-ylmethyl)pyrimidin-4-amine (CID 23481252) is 6-[4-(4-methoxyphenyl)piperazin-1-yl]-5-nitro-N-(pyridin-3-ylmethyl)pyrimidin-4-amine.

What is the SMILES notation for 6-[4-(4-methoxyphenyl)piperazin-1-yl]-5-nitro-N-(pyridin-3-ylmethyl)pyrimidin-4-amine?

The canonical SMILES for 6-[4-(4-methoxyphenyl)piperazin-1-yl]-5-nitro-N-(pyridin-3-ylmethyl)pyrimidin-4-amine is COc1ccc(N2CCN(c3ncnc(NCc4cccnc4)c3[N+](=O)[O-])CC2)cc1.

What is the InChIKey of 6-[4-(4-methoxyphenyl)piperazin-1-yl]-5-nitro-N-(pyridin-3-ylmethyl)pyrimidin-4-amine?

The InChIKey is YZZXJHQROLPFKB-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23N7O3/c1-31-18-6-4-17(5-7-18)26-9-11-27(12-10-26)21-19(28(29)30)20(24-15-25-21)23-14-16-3-2-8-22-13-16/h2-8,13,15H,9-12,14H2,1H3,(H,23,24,25).

What are the key properties of 6-[4-(4-methoxyphenyl)piperazin-1-yl]-5-nitro-N-(pyridin-3-ylmethyl)pyrimidin-4-amine?

6-[4-(4-methoxyphenyl)piperazin-1-yl]-5-nitro-N-(pyridin-3-ylmethyl)pyrimidin-4-amine has a molecular weight of 421.46 g/mol, XLogP of 2.73, 7 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[4-(4-methoxyphenyl)piperazin-1-yl]-5-nitro-N-(pyridin-3-ylmethyl)pyrimidin-4-amine is sourced from PubChem (CID 23481252), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).