ethyl (6S)-6-(2,5-dimethylphenyl)-3-methyl-4-[[(3R)-3-methyl-4-(propylcarbamoyl)piperazin-1-yl]methyl]-2-oxo-1,6-dihydropyrimidine-5-carboxylate

C26H39N5O4 — CID 93142220

About ethyl (6S)-6-(2,5-dimethylphenyl)-3-methyl-4-[[(3R)-3-methyl-4-(propylcarbamoyl)piperazin-1-yl]methyl]-2-oxo-1,6-dihydropyrimidine-5-carboxylate

ethyl (6S)-6-(2,5-dimethylphenyl)-3-methyl-4-[[(3R)-3-methyl-4-(propylcarbamoyl)piperazin-1-yl]methyl]-2-oxo-1,6-dihydropyrimidine-5-carboxylate (PubChem CID 93142220) has the molecular formula C26H39N5O4 and a molecular weight of 485.63 g/mol. Its IUPAC name is ethyl (6S)-6-(2,5-dimethylphenyl)-3-methyl-4-[[(3R)-3-methyl-4-(propylcarbamoyl)piperazin-1-yl]methyl]-2-oxo-1,6-dihydropyrimidine-5-carboxylate.

Molecular Properties

• Compound Name: ethyl (6S)-6-(2,5-dimethylphenyl)-3-methyl-4-[[(3R)-3-methyl-4-(propylcarbamoyl)piperazin-1-yl]methyl]-2-oxo-1,6-dihydropyrimidine-5-carboxylate
• PubChem CID: 93142220
• Molecular Formula: C26H39N5O4
• Molecular Weight: 485.63 g/mol
• Exact Mass: 485.30
• IUPAC Name: ethyl (6S)-6-(2,5-dimethylphenyl)-3-methyl-4-[[(3R)-3-methyl-4-(propylcarbamoyl)piperazin-1-yl]methyl]-2-oxo-1,6-dihydropyrimidine-5-carboxylate
• SMILES: CCCNC(=O)N1CCN(CC2=C(C(=O)OCC)[C@H](c3cc(C)ccc3C)NC(=O)N2C)C[C@H]1C
• InChI: InChI=1S/C26H39N5O4/c1-7-11-27-25(33)31-13-12-30(15-19(31)5)16-21-22(24(32)35-8-2)23(28-26(34)29(21)6)20-14-17(3)9-10-18(20)4/h9-10,14,19,23H,7-8,11-13,15-16H2,1-6H3,(H,27,33)(H,28,34)/t19-,23+/m1/s1
• InChIKey: KEEONGOKMGOTQL-XXBNENTESA-N
• XLogP: 2.94
• TPSA: 94.22 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	485.63
LogP ≤ 5	2.94
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of ethyl (6S)-6-(2,5-dimethylphenyl)-3-methyl-4-[[(3R)-3-methyl-4-(propylcarbamoyl)piperazin-1-yl]methyl]-2-oxo-1,6-dihydropyrimidine-5-carboxylate?

The IUPAC name of ethyl (6S)-6-(2,5-dimethylphenyl)-3-methyl-4-[[(3R)-3-methyl-4-(propylcarbamoyl)piperazin-1-yl]methyl]-2-oxo-1,6-dihydropyrimidine-5-carboxylate (CID 93142220) is ethyl (6S)-6-(2,5-dimethylphenyl)-3-methyl-4-[[(3R)-3-methyl-4-(propylcarbamoyl)piperazin-1-yl]methyl]-2-oxo-1,6-dihydropyrimidine-5-carboxylate.

What is the SMILES notation for ethyl (6S)-6-(2,5-dimethylphenyl)-3-methyl-4-[[(3R)-3-methyl-4-(propylcarbamoyl)piperazin-1-yl]methyl]-2-oxo-1,6-dihydropyrimidine-5-carboxylate?

The canonical SMILES for ethyl (6S)-6-(2,5-dimethylphenyl)-3-methyl-4-[[(3R)-3-methyl-4-(propylcarbamoyl)piperazin-1-yl]methyl]-2-oxo-1,6-dihydropyrimidine-5-carboxylate is CCCNC(=O)N1CCN(CC2=C(C(=O)OCC)[C@H](c3cc(C)ccc3C)NC(=O)N2C)C[C@H]1C.

What is the InChIKey of ethyl (6S)-6-(2,5-dimethylphenyl)-3-methyl-4-[[(3R)-3-methyl-4-(propylcarbamoyl)piperazin-1-yl]methyl]-2-oxo-1,6-dihydropyrimidine-5-carboxylate?

The InChIKey is KEEONGOKMGOTQL-XXBNENTESA-N. The full InChI is InChI=1S/C26H39N5O4/c1-7-11-27-25(33)31-13-12-30(15-19(31)5)16-21-22(24(32)35-8-2)23(28-26(34)29(21)6)20-14-17(3)9-10-18(20)4/h9-10,14,19,23H,7-8,11-13,15-16H2,1-6H3,(H,27,33)(H,28,34)/t19-,23+/m1/s1.

What are the key properties of ethyl (6S)-6-(2,5-dimethylphenyl)-3-methyl-4-[[(3R)-3-methyl-4-(propylcarbamoyl)piperazin-1-yl]methyl]-2-oxo-1,6-dihydropyrimidine-5-carboxylate?

ethyl (6S)-6-(2,5-dimethylphenyl)-3-methyl-4-[[(3R)-3-methyl-4-(propylcarbamoyl)piperazin-1-yl]methyl]-2-oxo-1,6-dihydropyrimidine-5-carboxylate has a molecular weight of 485.63 g/mol, XLogP of 2.94, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl (6S)-6-(2,5-dimethylphenyl)-3-methyl-4-[[(3R)-3-methyl-4-(propylcarbamoyl)piperazin-1-yl]methyl]-2-oxo-1,6-dihydropyrimidine-5-carboxylate is sourced from PubChem (CID 93142220), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).