methyl 4-(2,1,3-benzoxadiazol-5-yl)-2-methoxy-6-methyl-3-[3-(4-pyridin-2-ylpiperidin-1-yl)propylcarbamoyl]-4H-pyrimidine-5-carboxylate

C28H33N7O5 — CID 15512871

About methyl 4-(2,1,3-benzoxadiazol-5-yl)-2-methoxy-6-methyl-3-[3-(4-pyridin-2-ylpiperidin-1-yl)propylcarbamoyl]-4H-pyrimidine-5-carboxylate

methyl 4-(2,1,3-benzoxadiazol-5-yl)-2-methoxy-6-methyl-3-[3-(4-pyridin-2-ylpiperidin-1-yl)propylcarbamoyl]-4H-pyrimidine-5-carboxylate (PubChem CID 15512871) has the molecular formula C28H33N7O5 and a molecular weight of 547.62 g/mol. Its IUPAC name is methyl 4-(2,1,3-benzoxadiazol-5-yl)-2-methoxy-6-methyl-3-[3-(4-pyridin-2-ylpiperidin-1-yl)propylcarbamoyl]-4H-pyrimidine-5-carboxylate.

Molecular Properties

• Compound Name: methyl 4-(2,1,3-benzoxadiazol-5-yl)-2-methoxy-6-methyl-3-[3-(4-pyridin-2-ylpiperidin-1-yl)propylcarbamoyl]-4H-pyrimidine-5-carboxylate
• PubChem CID: 15512871
• Molecular Formula: C28H33N7O5
• Molecular Weight: 547.62 g/mol
• Exact Mass: 547.25
• IUPAC Name: methyl 4-(2,1,3-benzoxadiazol-5-yl)-2-methoxy-6-methyl-3-[3-(4-pyridin-2-ylpiperidin-1-yl)propylcarbamoyl]-4H-pyrimidine-5-carboxylate
• SMILES: COC(=O)C1=C(C)N=C(OC)N(C(=O)NCCCN2CCC(c3ccccn3)CC2)C1c1ccc2nonc2c1
• InChI: InChI=1S/C28H33N7O5/c1-18-24(26(36)38-2)25(20-8-9-22-23(17-20)33-40-32-22)35(28(31-18)39-3)27(37)30-13-6-14-34-15-10-19(11-16-34)21-7-4-5-12-29-21/h4-5,7-9,12,17,19,25H,6,10-11,13-16H2,1-3H3,(H,30,37)
• InChIKey: KZUYBQATMIPDMD-UHFFFAOYSA-N
• XLogP: 3.40
• TPSA: 135.28 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 7
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	547.62
LogP ≤ 5	3.40
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of methyl 4-(2,1,3-benzoxadiazol-5-yl)-2-methoxy-6-methyl-3-[3-(4-pyridin-2-ylpiperidin-1-yl)propylcarbamoyl]-4H-pyrimidine-5-carboxylate?

The IUPAC name of methyl 4-(2,1,3-benzoxadiazol-5-yl)-2-methoxy-6-methyl-3-[3-(4-pyridin-2-ylpiperidin-1-yl)propylcarbamoyl]-4H-pyrimidine-5-carboxylate (CID 15512871) is methyl 4-(2,1,3-benzoxadiazol-5-yl)-2-methoxy-6-methyl-3-[3-(4-pyridin-2-ylpiperidin-1-yl)propylcarbamoyl]-4H-pyrimidine-5-carboxylate.

What is the SMILES notation for methyl 4-(2,1,3-benzoxadiazol-5-yl)-2-methoxy-6-methyl-3-[3-(4-pyridin-2-ylpiperidin-1-yl)propylcarbamoyl]-4H-pyrimidine-5-carboxylate?

The canonical SMILES for methyl 4-(2,1,3-benzoxadiazol-5-yl)-2-methoxy-6-methyl-3-[3-(4-pyridin-2-ylpiperidin-1-yl)propylcarbamoyl]-4H-pyrimidine-5-carboxylate is COC(=O)C1=C(C)N=C(OC)N(C(=O)NCCCN2CCC(c3ccccn3)CC2)C1c1ccc2nonc2c1.

What is the InChIKey of methyl 4-(2,1,3-benzoxadiazol-5-yl)-2-methoxy-6-methyl-3-[3-(4-pyridin-2-ylpiperidin-1-yl)propylcarbamoyl]-4H-pyrimidine-5-carboxylate?

The InChIKey is KZUYBQATMIPDMD-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H33N7O5/c1-18-24(26(36)38-2)25(20-8-9-22-23(17-20)33-40-32-22)35(28(31-18)39-3)27(37)30-13-6-14-34-15-10-19(11-16-34)21-7-4-5-12-29-21/h4-5,7-9,12,17,19,25H,6,10-11,13-16H2,1-3H3,(H,30,37).

What are the key properties of methyl 4-(2,1,3-benzoxadiazol-5-yl)-2-methoxy-6-methyl-3-[3-(4-pyridin-2-ylpiperidin-1-yl)propylcarbamoyl]-4H-pyrimidine-5-carboxylate?

methyl 4-(2,1,3-benzoxadiazol-5-yl)-2-methoxy-6-methyl-3-[3-(4-pyridin-2-ylpiperidin-1-yl)propylcarbamoyl]-4H-pyrimidine-5-carboxylate has a molecular weight of 547.62 g/mol, XLogP of 3.40, 7 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 4-(2,1,3-benzoxadiazol-5-yl)-2-methoxy-6-methyl-3-[3-(4-pyridin-2-ylpiperidin-1-yl)propylcarbamoyl]-4H-pyrimidine-5-carboxylate is sourced from PubChem (CID 15512871), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).