1-(3,4-dimethylphenyl)-5-oxo-N-[6-(4-phenylpiperazin-1-yl)pyrimidin-4-yl]pyrrolidine-3-carboxamide

C27H30N6O2 — CID 90545263

About 1-(3,4-dimethylphenyl)-5-oxo-N-[6-(4-phenylpiperazin-1-yl)pyrimidin-4-yl]pyrrolidine-3-carboxamide

1-(3,4-dimethylphenyl)-5-oxo-N-[6-(4-phenylpiperazin-1-yl)pyrimidin-4-yl]pyrrolidine-3-carboxamide (PubChem CID 90545263) has the molecular formula C27H30N6O2 and a molecular weight of 470.58 g/mol. Its IUPAC name is 1-(3,4-dimethylphenyl)-5-oxo-N-[6-(4-phenylpiperazin-1-yl)pyrimidin-4-yl]pyrrolidine-3-carboxamide.

Molecular Properties

• Compound Name: 1-(3,4-dimethylphenyl)-5-oxo-N-[6-(4-phenylpiperazin-1-yl)pyrimidin-4-yl]pyrrolidine-3-carboxamide
• PubChem CID: 90545263
• Molecular Formula: C27H30N6O2
• Molecular Weight: 470.58 g/mol
• Exact Mass: 470.24
• IUPAC Name: 1-(3,4-dimethylphenyl)-5-oxo-N-[6-(4-phenylpiperazin-1-yl)pyrimidin-4-yl]pyrrolidine-3-carboxamide
• SMILES: Cc1ccc(N2CC(C(=O)Nc3cc(N4CCN(c5ccccc5)CC4)ncn3)CC2=O)cc1C
• InChI: InChI=1S/C27H30N6O2/c1-19-8-9-23(14-20(19)2)33-17-21(15-26(33)34)27(35)30-24-16-25(29-18-28-24)32-12-10-31(11-13-32)22-6-4-3-5-7-22/h3-9,14,16,18,21H,10-13,15,17H2,1-2H3,(H,28,29,30,35)
• InChIKey: GHPLZSUFTDZBCI-UHFFFAOYSA-N
• XLogP: 3.41
• TPSA: 81.67 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	470.58
LogP ≤ 5	3.41
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 1-(3,4-dimethylphenyl)-5-oxo-N-[6-(4-phenylpiperazin-1-yl)pyrimidin-4-yl]pyrrolidine-3-carboxamide?

The IUPAC name of 1-(3,4-dimethylphenyl)-5-oxo-N-[6-(4-phenylpiperazin-1-yl)pyrimidin-4-yl]pyrrolidine-3-carboxamide (CID 90545263) is 1-(3,4-dimethylphenyl)-5-oxo-N-[6-(4-phenylpiperazin-1-yl)pyrimidin-4-yl]pyrrolidine-3-carboxamide.

What is the SMILES notation for 1-(3,4-dimethylphenyl)-5-oxo-N-[6-(4-phenylpiperazin-1-yl)pyrimidin-4-yl]pyrrolidine-3-carboxamide?

The canonical SMILES for 1-(3,4-dimethylphenyl)-5-oxo-N-[6-(4-phenylpiperazin-1-yl)pyrimidin-4-yl]pyrrolidine-3-carboxamide is Cc1ccc(N2CC(C(=O)Nc3cc(N4CCN(c5ccccc5)CC4)ncn3)CC2=O)cc1C.

What is the InChIKey of 1-(3,4-dimethylphenyl)-5-oxo-N-[6-(4-phenylpiperazin-1-yl)pyrimidin-4-yl]pyrrolidine-3-carboxamide?

The InChIKey is GHPLZSUFTDZBCI-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H30N6O2/c1-19-8-9-23(14-20(19)2)33-17-21(15-26(33)34)27(35)30-24-16-25(29-18-28-24)32-12-10-31(11-13-32)22-6-4-3-5-7-22/h3-9,14,16,18,21H,10-13,15,17H2,1-2H3,(H,28,29,30,35).

What are the key properties of 1-(3,4-dimethylphenyl)-5-oxo-N-[6-(4-phenylpiperazin-1-yl)pyrimidin-4-yl]pyrrolidine-3-carboxamide?

1-(3,4-dimethylphenyl)-5-oxo-N-[6-(4-phenylpiperazin-1-yl)pyrimidin-4-yl]pyrrolidine-3-carboxamide has a molecular weight of 470.58 g/mol, XLogP of 3.41, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(3,4-dimethylphenyl)-5-oxo-N-[6-(4-phenylpiperazin-1-yl)pyrimidin-4-yl]pyrrolidine-3-carboxamide is sourced from PubChem (CID 90545263), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).