[4-[[4-(4-chlorophenyl)pyrimidin-2-yl]amino]phenyl]-[4-(5-methyl-1,2-oxazole-4-carbonyl)piperazin-1-yl]methanone

C26H23ClN6O3 — CID 58716930

About [4-[[4-(4-chlorophenyl)pyrimidin-2-yl]amino]phenyl]-[4-(5-methyl-1,2-oxazole-4-carbonyl)piperazin-1-yl]methanone

[4-[[4-(4-chlorophenyl)pyrimidin-2-yl]amino]phenyl]-[4-(5-methyl-1,2-oxazole-4-carbonyl)piperazin-1-yl]methanone (PubChem CID 58716930) has the molecular formula C26H23ClN6O3 and a molecular weight of 502.96 g/mol. Its IUPAC name is [4-[[4-(4-chlorophenyl)pyrimidin-2-yl]amino]phenyl]-[4-(5-methyl-1,2-oxazole-4-carbonyl)piperazin-1-yl]methanone.

Molecular Properties

• Compound Name: [4-[[4-(4-chlorophenyl)pyrimidin-2-yl]amino]phenyl]-[4-(5-methyl-1,2-oxazole-4-carbonyl)piperazin-1-yl]methanone
• PubChem CID: 58716930
• Molecular Formula: C26H23ClN6O3
• Molecular Weight: 502.96 g/mol
• Exact Mass: 502.15
• IUPAC Name: [4-[[4-(4-chlorophenyl)pyrimidin-2-yl]amino]phenyl]-[4-(5-methyl-1,2-oxazole-4-carbonyl)piperazin-1-yl]methanone
• SMILES: Cc1oncc1C(=O)N1CCN(C(=O)c2ccc(Nc3nccc(-c4ccc(Cl)cc4)n3)cc2)CC1
• InChI: InChI=1S/C26H23ClN6O3/c1-17-22(16-29-36-17)25(35)33-14-12-32(13-15-33)24(34)19-4-8-21(9-5-19)30-26-28-11-10-23(31-26)18-2-6-20(27)7-3-18/h2-11,16H,12-15H2,1H3,(H,28,30,31)
• InChIKey: OZSDUUVQBKBHDU-UHFFFAOYSA-N
• XLogP: 4.44
• TPSA: 104.46 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	502.96
LogP ≤ 5	4.44
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of [4-[[4-(4-chlorophenyl)pyrimidin-2-yl]amino]phenyl]-[4-(5-methyl-1,2-oxazole-4-carbonyl)piperazin-1-yl]methanone?

The IUPAC name of [4-[[4-(4-chlorophenyl)pyrimidin-2-yl]amino]phenyl]-[4-(5-methyl-1,2-oxazole-4-carbonyl)piperazin-1-yl]methanone (CID 58716930) is [4-[[4-(4-chlorophenyl)pyrimidin-2-yl]amino]phenyl]-[4-(5-methyl-1,2-oxazole-4-carbonyl)piperazin-1-yl]methanone.

What is the SMILES notation for [4-[[4-(4-chlorophenyl)pyrimidin-2-yl]amino]phenyl]-[4-(5-methyl-1,2-oxazole-4-carbonyl)piperazin-1-yl]methanone?

The canonical SMILES for [4-[[4-(4-chlorophenyl)pyrimidin-2-yl]amino]phenyl]-[4-(5-methyl-1,2-oxazole-4-carbonyl)piperazin-1-yl]methanone is Cc1oncc1C(=O)N1CCN(C(=O)c2ccc(Nc3nccc(-c4ccc(Cl)cc4)n3)cc2)CC1.

What is the InChIKey of [4-[[4-(4-chlorophenyl)pyrimidin-2-yl]amino]phenyl]-[4-(5-methyl-1,2-oxazole-4-carbonyl)piperazin-1-yl]methanone?

The InChIKey is OZSDUUVQBKBHDU-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H23ClN6O3/c1-17-22(16-29-36-17)25(35)33-14-12-32(13-15-33)24(34)19-4-8-21(9-5-19)30-26-28-11-10-23(31-26)18-2-6-20(27)7-3-18/h2-11,16H,12-15H2,1H3,(H,28,30,31).

What are the key properties of [4-[[4-(4-chlorophenyl)pyrimidin-2-yl]amino]phenyl]-[4-(5-methyl-1,2-oxazole-4-carbonyl)piperazin-1-yl]methanone?

[4-[[4-(4-chlorophenyl)pyrimidin-2-yl]amino]phenyl]-[4-(5-methyl-1,2-oxazole-4-carbonyl)piperazin-1-yl]methanone has a molecular weight of 502.96 g/mol, XLogP of 4.44, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for [4-[[4-(4-chlorophenyl)pyrimidin-2-yl]amino]phenyl]-[4-(5-methyl-1,2-oxazole-4-carbonyl)piperazin-1-yl]methanone is sourced from PubChem (CID 58716930), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).