butyl 4-[6-[(6-cyclopropylsulfonyl-2-methyl-3-pyridinyl)oxy]-5-methylpyrimidin-4-yl]oxypiperidine-1-carboxylate

C24H32N4O6S — CID 46700959

About butyl 4-[6-[(6-cyclopropylsulfonyl-2-methyl-3-pyridinyl)oxy]-5-methylpyrimidin-4-yl]oxypiperidine-1-carboxylate

butyl 4-[6-[(6-cyclopropylsulfonyl-2-methyl-3-pyridinyl)oxy]-5-methylpyrimidin-4-yl]oxypiperidine-1-carboxylate (PubChem CID 46700959) has the molecular formula C24H32N4O6S and a molecular weight of 504.61 g/mol. Its IUPAC name is butyl 4-[6-[(6-cyclopropylsulfonyl-2-methyl-3-pyridinyl)oxy]-5-methylpyrimidin-4-yl]oxypiperidine-1-carboxylate.

Molecular Properties

• Compound Name: butyl 4-[6-[(6-cyclopropylsulfonyl-2-methyl-3-pyridinyl)oxy]-5-methylpyrimidin-4-yl]oxypiperidine-1-carboxylate
• PubChem CID: 46700959
• Molecular Formula: C24H32N4O6S
• Molecular Weight: 504.61 g/mol
• Exact Mass: 504.20
• IUPAC Name: butyl 4-[6-[(6-cyclopropylsulfonyl-2-methyl-3-pyridinyl)oxy]-5-methylpyrimidin-4-yl]oxypiperidine-1-carboxylate
• SMILES: CCCCOC(=O)N1CCC(Oc2ncnc(Oc3ccc(S(=O)(=O)C4CC4)nc3C)c2C)CC1
• InChI: InChI=1S/C24H32N4O6S/c1-4-5-14-32-24(29)28-12-10-18(11-13-28)33-22-16(2)23(26-15-25-22)34-20-8-9-21(27-17(20)3)35(30,31)19-6-7-19/h8-9,15,18-19H,4-7,10-14H2,1-3H3
• InChIKey: AVJXWVVVGYFMLP-UHFFFAOYSA-N
• XLogP: 4.00
• TPSA: 120.81 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 9
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	504.61
LogP ≤ 5	4.00
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of butyl 4-[6-[(6-cyclopropylsulfonyl-2-methyl-3-pyridinyl)oxy]-5-methylpyrimidin-4-yl]oxypiperidine-1-carboxylate?

The IUPAC name of butyl 4-[6-[(6-cyclopropylsulfonyl-2-methyl-3-pyridinyl)oxy]-5-methylpyrimidin-4-yl]oxypiperidine-1-carboxylate (CID 46700959) is butyl 4-[6-[(6-cyclopropylsulfonyl-2-methyl-3-pyridinyl)oxy]-5-methylpyrimidin-4-yl]oxypiperidine-1-carboxylate.

What is the SMILES notation for butyl 4-[6-[(6-cyclopropylsulfonyl-2-methyl-3-pyridinyl)oxy]-5-methylpyrimidin-4-yl]oxypiperidine-1-carboxylate?

The canonical SMILES for butyl 4-[6-[(6-cyclopropylsulfonyl-2-methyl-3-pyridinyl)oxy]-5-methylpyrimidin-4-yl]oxypiperidine-1-carboxylate is CCCCOC(=O)N1CCC(Oc2ncnc(Oc3ccc(S(=O)(=O)C4CC4)nc3C)c2C)CC1.

What is the InChIKey of butyl 4-[6-[(6-cyclopropylsulfonyl-2-methyl-3-pyridinyl)oxy]-5-methylpyrimidin-4-yl]oxypiperidine-1-carboxylate?

The InChIKey is AVJXWVVVGYFMLP-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H32N4O6S/c1-4-5-14-32-24(29)28-12-10-18(11-13-28)33-22-16(2)23(26-15-25-22)34-20-8-9-21(27-17(20)3)35(30,31)19-6-7-19/h8-9,15,18-19H,4-7,10-14H2,1-3H3.

What are the key properties of butyl 4-[6-[(6-cyclopropylsulfonyl-2-methyl-3-pyridinyl)oxy]-5-methylpyrimidin-4-yl]oxypiperidine-1-carboxylate?

butyl 4-[6-[(6-cyclopropylsulfonyl-2-methyl-3-pyridinyl)oxy]-5-methylpyrimidin-4-yl]oxypiperidine-1-carboxylate has a molecular weight of 504.61 g/mol, XLogP of 4.00, 9 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for butyl 4-[6-[(6-cyclopropylsulfonyl-2-methyl-3-pyridinyl)oxy]-5-methylpyrimidin-4-yl]oxypiperidine-1-carboxylate is sourced from PubChem (CID 46700959), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).