ethyl (6S)-3-methyl-4-[[(3S)-3-methyl-4-(propan-2-ylcarbamoyl)piperazin-1-yl]methyl]-2-oxo-6-phenyl-1,6-dihydropyrimidine-5-carboxylate

C24H35N5O4 — CID 129422575

About ethyl (6S)-3-methyl-4-[[(3S)-3-methyl-4-(propan-2-ylcarbamoyl)piperazin-1-yl]methyl]-2-oxo-6-phenyl-1,6-dihydropyrimidine-5-carboxylate

ethyl (6S)-3-methyl-4-[[(3S)-3-methyl-4-(propan-2-ylcarbamoyl)piperazin-1-yl]methyl]-2-oxo-6-phenyl-1,6-dihydropyrimidine-5-carboxylate (PubChem CID 129422575) has the molecular formula C24H35N5O4 and a molecular weight of 457.58 g/mol. Its IUPAC name is ethyl (6S)-3-methyl-4-[[(3S)-3-methyl-4-(propan-2-ylcarbamoyl)piperazin-1-yl]methyl]-2-oxo-6-phenyl-1,6-dihydropyrimidine-5-carboxylate.

Molecular Properties

• Compound Name: ethyl (6S)-3-methyl-4-[[(3S)-3-methyl-4-(propan-2-ylcarbamoyl)piperazin-1-yl]methyl]-2-oxo-6-phenyl-1,6-dihydropyrimidine-5-carboxylate
• PubChem CID: 129422575
• Molecular Formula: C24H35N5O4
• Molecular Weight: 457.58 g/mol
• Exact Mass: 457.27
• IUPAC Name: ethyl (6S)-3-methyl-4-[[(3S)-3-methyl-4-(propan-2-ylcarbamoyl)piperazin-1-yl]methyl]-2-oxo-6-phenyl-1,6-dihydropyrimidine-5-carboxylate
• SMILES: CCOC(=O)C1=C(CN2CCN(C(=O)NC(C)C)[C@@H](C)C2)N(C)C(=O)N[C@H]1c1ccccc1
• InChI: InChI=1S/C24H35N5O4/c1-6-33-22(30)20-19(27(5)23(31)26-21(20)18-10-8-7-9-11-18)15-28-12-13-29(17(4)14-28)24(32)25-16(2)3/h7-11,16-17,21H,6,12-15H2,1-5H3,(H,25,32)(H,26,31)/t17-,21-/m0/s1
• InChIKey: BVXFDWQYDCKMBR-UWJYYQICSA-N
• XLogP: 2.32
• TPSA: 94.22 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	457.58
LogP ≤ 5	2.32
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

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

The IUPAC name of ethyl (6S)-3-methyl-4-[[(3S)-3-methyl-4-(propan-2-ylcarbamoyl)piperazin-1-yl]methyl]-2-oxo-6-phenyl-1,6-dihydropyrimidine-5-carboxylate (CID 129422575) is ethyl (6S)-3-methyl-4-[[(3S)-3-methyl-4-(propan-2-ylcarbamoyl)piperazin-1-yl]methyl]-2-oxo-6-phenyl-1,6-dihydropyrimidine-5-carboxylate.

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

The canonical SMILES for ethyl (6S)-3-methyl-4-[[(3S)-3-methyl-4-(propan-2-ylcarbamoyl)piperazin-1-yl]methyl]-2-oxo-6-phenyl-1,6-dihydropyrimidine-5-carboxylate is CCOC(=O)C1=C(CN2CCN(C(=O)NC(C)C)[C@@H](C)C2)N(C)C(=O)N[C@H]1c1ccccc1.

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

The InChIKey is BVXFDWQYDCKMBR-UWJYYQICSA-N. The full InChI is InChI=1S/C24H35N5O4/c1-6-33-22(30)20-19(27(5)23(31)26-21(20)18-10-8-7-9-11-18)15-28-12-13-29(17(4)14-28)24(32)25-16(2)3/h7-11,16-17,21H,6,12-15H2,1-5H3,(H,25,32)(H,26,31)/t17-,21-/m0/s1.

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

ethyl (6S)-3-methyl-4-[[(3S)-3-methyl-4-(propan-2-ylcarbamoyl)piperazin-1-yl]methyl]-2-oxo-6-phenyl-1,6-dihydropyrimidine-5-carboxylate has a molecular weight of 457.58 g/mol, XLogP of 2.32, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl (6S)-3-methyl-4-[[(3S)-3-methyl-4-(propan-2-ylcarbamoyl)piperazin-1-yl]methyl]-2-oxo-6-phenyl-1,6-dihydropyrimidine-5-carboxylate is sourced from PubChem (CID 129422575), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).