[3-(2-chlorophenyl)-5-methyl-1,2-oxazol-4-yl]-[4-[2-methyl-6-(4-methylanilino)pyrimidin-4-yl]piperazin-1-yl]methanone

C27H27ClN6O2 — CID 122348887

About [3-(2-chlorophenyl)-5-methyl-1,2-oxazol-4-yl]-[4-[2-methyl-6-(4-methylanilino)pyrimidin-4-yl]piperazin-1-yl]methanone

[3-(2-chlorophenyl)-5-methyl-1,2-oxazol-4-yl]-[4-[2-methyl-6-(4-methylanilino)pyrimidin-4-yl]piperazin-1-yl]methanone (PubChem CID 122348887) has the molecular formula C27H27ClN6O2 and a molecular weight of 503.01 g/mol. Its IUPAC name is [3-(2-chlorophenyl)-5-methyl-1,2-oxazol-4-yl]-[4-[2-methyl-6-(4-methylanilino)pyrimidin-4-yl]piperazin-1-yl]methanone.

Molecular Properties

• Compound Name: [3-(2-chlorophenyl)-5-methyl-1,2-oxazol-4-yl]-[4-[2-methyl-6-(4-methylanilino)pyrimidin-4-yl]piperazin-1-yl]methanone
• PubChem CID: 122348887
• Molecular Formula: C27H27ClN6O2
• Molecular Weight: 503.01 g/mol
• Exact Mass: 502.19
• IUPAC Name: [3-(2-chlorophenyl)-5-methyl-1,2-oxazol-4-yl]-[4-[2-methyl-6-(4-methylanilino)pyrimidin-4-yl]piperazin-1-yl]methanone
• SMILES: Cc1ccc(Nc2cc(N3CCN(C(=O)c4c(-c5ccccc5Cl)noc4C)CC3)nc(C)n2)cc1
• InChI: InChI=1S/C27H27ClN6O2/c1-17-8-10-20(11-9-17)31-23-16-24(30-19(3)29-23)33-12-14-34(15-13-33)27(35)25-18(2)36-32-26(25)21-6-4-5-7-22(21)28/h4-11,16H,12-15H2,1-3H3,(H,29,30,31)
• InChIKey: YTQMXOGAVOJHED-UHFFFAOYSA-N
• XLogP: 5.42
• TPSA: 87.39 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	503.01
LogP ≤ 5	5.42
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of [3-(2-chlorophenyl)-5-methyl-1,2-oxazol-4-yl]-[4-[2-methyl-6-(4-methylanilino)pyrimidin-4-yl]piperazin-1-yl]methanone?

The IUPAC name of [3-(2-chlorophenyl)-5-methyl-1,2-oxazol-4-yl]-[4-[2-methyl-6-(4-methylanilino)pyrimidin-4-yl]piperazin-1-yl]methanone (CID 122348887) is [3-(2-chlorophenyl)-5-methyl-1,2-oxazol-4-yl]-[4-[2-methyl-6-(4-methylanilino)pyrimidin-4-yl]piperazin-1-yl]methanone.

What is the SMILES notation for [3-(2-chlorophenyl)-5-methyl-1,2-oxazol-4-yl]-[4-[2-methyl-6-(4-methylanilino)pyrimidin-4-yl]piperazin-1-yl]methanone?

The canonical SMILES for [3-(2-chlorophenyl)-5-methyl-1,2-oxazol-4-yl]-[4-[2-methyl-6-(4-methylanilino)pyrimidin-4-yl]piperazin-1-yl]methanone is Cc1ccc(Nc2cc(N3CCN(C(=O)c4c(-c5ccccc5Cl)noc4C)CC3)nc(C)n2)cc1.

What is the InChIKey of [3-(2-chlorophenyl)-5-methyl-1,2-oxazol-4-yl]-[4-[2-methyl-6-(4-methylanilino)pyrimidin-4-yl]piperazin-1-yl]methanone?

The InChIKey is YTQMXOGAVOJHED-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H27ClN6O2/c1-17-8-10-20(11-9-17)31-23-16-24(30-19(3)29-23)33-12-14-34(15-13-33)27(35)25-18(2)36-32-26(25)21-6-4-5-7-22(21)28/h4-11,16H,12-15H2,1-3H3,(H,29,30,31).

What are the key properties of [3-(2-chlorophenyl)-5-methyl-1,2-oxazol-4-yl]-[4-[2-methyl-6-(4-methylanilino)pyrimidin-4-yl]piperazin-1-yl]methanone?

[3-(2-chlorophenyl)-5-methyl-1,2-oxazol-4-yl]-[4-[2-methyl-6-(4-methylanilino)pyrimidin-4-yl]piperazin-1-yl]methanone has a molecular weight of 503.01 g/mol, XLogP of 5.42, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for [3-(2-chlorophenyl)-5-methyl-1,2-oxazol-4-yl]-[4-[2-methyl-6-(4-methylanilino)pyrimidin-4-yl]piperazin-1-yl]methanone is sourced from PubChem (CID 122348887), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).