1-[2-[2-(3-chlorophenyl)pyrimidin-4-yl]pyrrolidin-1-yl]-2-[1-(2-methyl-1,3-oxazole-4-carbonyl)piperidin-4-yl]ethanone

C26H28ClN5O3 — CID 110122438

About 1-[2-[2-(3-chlorophenyl)pyrimidin-4-yl]pyrrolidin-1-yl]-2-[1-(2-methyl-1,3-oxazole-4-carbonyl)piperidin-4-yl]ethanone

1-[2-[2-(3-chlorophenyl)pyrimidin-4-yl]pyrrolidin-1-yl]-2-[1-(2-methyl-1,3-oxazole-4-carbonyl)piperidin-4-yl]ethanone (PubChem CID 110122438) has the molecular formula C26H28ClN5O3 and a molecular weight of 494.00 g/mol. Its IUPAC name is 1-[2-[2-(3-chlorophenyl)pyrimidin-4-yl]pyrrolidin-1-yl]-2-[1-(2-methyl-1,3-oxazole-4-carbonyl)piperidin-4-yl]ethanone.

Molecular Properties

• Compound Name: 1-[2-[2-(3-chlorophenyl)pyrimidin-4-yl]pyrrolidin-1-yl]-2-[1-(2-methyl-1,3-oxazole-4-carbonyl)piperidin-4-yl]ethanone
• PubChem CID: 110122438
• Molecular Formula: C26H28ClN5O3
• Molecular Weight: 494.00 g/mol
• Exact Mass: 493.19
• IUPAC Name: 1-[2-[2-(3-chlorophenyl)pyrimidin-4-yl]pyrrolidin-1-yl]-2-[1-(2-methyl-1,3-oxazole-4-carbonyl)piperidin-4-yl]ethanone
• SMILES: Cc1nc(C(=O)N2CCC(CC(=O)N3CCCC3c3ccnc(-c4cccc(Cl)c4)n3)CC2)co1
• InChI: InChI=1S/C26H28ClN5O3/c1-17-29-22(16-35-17)26(34)31-12-8-18(9-13-31)14-24(33)32-11-3-6-23(32)21-7-10-28-25(30-21)19-4-2-5-20(27)15-19/h2,4-5,7,10,15-16,18,23H,3,6,8-9,11-14H2,1H3
• InChIKey: XQJXZXNXYCPOJJ-UHFFFAOYSA-N
• XLogP: 4.70
• TPSA: 92.43 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	494.00
LogP ≤ 5	4.70
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 1-[2-[2-(3-chlorophenyl)pyrimidin-4-yl]pyrrolidin-1-yl]-2-[1-(2-methyl-1,3-oxazole-4-carbonyl)piperidin-4-yl]ethanone?

The IUPAC name of 1-[2-[2-(3-chlorophenyl)pyrimidin-4-yl]pyrrolidin-1-yl]-2-[1-(2-methyl-1,3-oxazole-4-carbonyl)piperidin-4-yl]ethanone (CID 110122438) is 1-[2-[2-(3-chlorophenyl)pyrimidin-4-yl]pyrrolidin-1-yl]-2-[1-(2-methyl-1,3-oxazole-4-carbonyl)piperidin-4-yl]ethanone.

What is the SMILES notation for 1-[2-[2-(3-chlorophenyl)pyrimidin-4-yl]pyrrolidin-1-yl]-2-[1-(2-methyl-1,3-oxazole-4-carbonyl)piperidin-4-yl]ethanone?

The canonical SMILES for 1-[2-[2-(3-chlorophenyl)pyrimidin-4-yl]pyrrolidin-1-yl]-2-[1-(2-methyl-1,3-oxazole-4-carbonyl)piperidin-4-yl]ethanone is Cc1nc(C(=O)N2CCC(CC(=O)N3CCCC3c3ccnc(-c4cccc(Cl)c4)n3)CC2)co1.

What is the InChIKey of 1-[2-[2-(3-chlorophenyl)pyrimidin-4-yl]pyrrolidin-1-yl]-2-[1-(2-methyl-1,3-oxazole-4-carbonyl)piperidin-4-yl]ethanone?

The InChIKey is XQJXZXNXYCPOJJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H28ClN5O3/c1-17-29-22(16-35-17)26(34)31-12-8-18(9-13-31)14-24(33)32-11-3-6-23(32)21-7-10-28-25(30-21)19-4-2-5-20(27)15-19/h2,4-5,7,10,15-16,18,23H,3,6,8-9,11-14H2,1H3.

What are the key properties of 1-[2-[2-(3-chlorophenyl)pyrimidin-4-yl]pyrrolidin-1-yl]-2-[1-(2-methyl-1,3-oxazole-4-carbonyl)piperidin-4-yl]ethanone?

1-[2-[2-(3-chlorophenyl)pyrimidin-4-yl]pyrrolidin-1-yl]-2-[1-(2-methyl-1,3-oxazole-4-carbonyl)piperidin-4-yl]ethanone has a molecular weight of 494.00 g/mol, XLogP of 4.70, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[2-[2-(3-chlorophenyl)pyrimidin-4-yl]pyrrolidin-1-yl]-2-[1-(2-methyl-1,3-oxazole-4-carbonyl)piperidin-4-yl]ethanone is sourced from PubChem (CID 110122438), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).