6-[4-(4-methoxyphenyl)piperazin-1-yl]-N-(1-methoxypropan-2-yl)-5-nitropyrimidin-4-amine

C19H26N6O4 — CID 23490952

About 6-[4-(4-methoxyphenyl)piperazin-1-yl]-N-(1-methoxypropan-2-yl)-5-nitropyrimidin-4-amine

6-[4-(4-methoxyphenyl)piperazin-1-yl]-N-(1-methoxypropan-2-yl)-5-nitropyrimidin-4-amine (PubChem CID 23490952) has the molecular formula C19H26N6O4 and a molecular weight of 402.46 g/mol. Its IUPAC name is 6-[4-(4-methoxyphenyl)piperazin-1-yl]-N-(1-methoxypropan-2-yl)-5-nitropyrimidin-4-amine.

Molecular Properties

• Compound Name: 6-[4-(4-methoxyphenyl)piperazin-1-yl]-N-(1-methoxypropan-2-yl)-5-nitropyrimidin-4-amine
• PubChem CID: 23490952
• Molecular Formula: C19H26N6O4
• Molecular Weight: 402.46 g/mol
• Exact Mass: 402.20
• IUPAC Name: 6-[4-(4-methoxyphenyl)piperazin-1-yl]-N-(1-methoxypropan-2-yl)-5-nitropyrimidin-4-amine
• SMILES: COCC(C)Nc1ncnc(N2CCN(c3ccc(OC)cc3)CC2)c1[N+](=O)[O-]
• InChI: InChI=1S/C19H26N6O4/c1-14(12-28-2)22-18-17(25(26)27)19(21-13-20-18)24-10-8-23(9-11-24)15-4-6-16(29-3)7-5-15/h4-7,13-14H,8-12H2,1-3H3,(H,20,21,22)
• InChIKey: KBJULKSOGSGEPX-UHFFFAOYSA-N
• XLogP: 2.17
• TPSA: 105.89 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 8
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	402.46
LogP ≤ 5	2.17
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]-N-(1-methoxypropan-2-yl)-5-nitropyrimidin-4-amine?

The IUPAC name of 6-[4-(4-methoxyphenyl)piperazin-1-yl]-N-(1-methoxypropan-2-yl)-5-nitropyrimidin-4-amine (CID 23490952) is 6-[4-(4-methoxyphenyl)piperazin-1-yl]-N-(1-methoxypropan-2-yl)-5-nitropyrimidin-4-amine.

What is the SMILES notation for 6-[4-(4-methoxyphenyl)piperazin-1-yl]-N-(1-methoxypropan-2-yl)-5-nitropyrimidin-4-amine?

The canonical SMILES for 6-[4-(4-methoxyphenyl)piperazin-1-yl]-N-(1-methoxypropan-2-yl)-5-nitropyrimidin-4-amine is COCC(C)Nc1ncnc(N2CCN(c3ccc(OC)cc3)CC2)c1[N+](=O)[O-].

What is the InChIKey of 6-[4-(4-methoxyphenyl)piperazin-1-yl]-N-(1-methoxypropan-2-yl)-5-nitropyrimidin-4-amine?

The InChIKey is KBJULKSOGSGEPX-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H26N6O4/c1-14(12-28-2)22-18-17(25(26)27)19(21-13-20-18)24-10-8-23(9-11-24)15-4-6-16(29-3)7-5-15/h4-7,13-14H,8-12H2,1-3H3,(H,20,21,22).

What are the key properties of 6-[4-(4-methoxyphenyl)piperazin-1-yl]-N-(1-methoxypropan-2-yl)-5-nitropyrimidin-4-amine?

6-[4-(4-methoxyphenyl)piperazin-1-yl]-N-(1-methoxypropan-2-yl)-5-nitropyrimidin-4-amine has a molecular weight of 402.46 g/mol, XLogP of 2.17, 8 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]-N-(1-methoxypropan-2-yl)-5-nitropyrimidin-4-amine is sourced from PubChem (CID 23490952), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).