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

C25H37N5O4 — CID 93141083

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

ethyl (6S)-3-methyl-6-(3-methylphenyl)-4-[[(3R)-3-methyl-4-(propan-2-ylcarbamoyl)piperazin-1-yl]methyl]-2-oxo-1,6-dihydropyrimidine-5-carboxylate (PubChem CID 93141083) has the molecular formula C25H37N5O4 and a molecular weight of 471.60 g/mol. Its IUPAC name is ethyl (6S)-3-methyl-6-(3-methylphenyl)-4-[[(3R)-3-methyl-4-(propan-2-ylcarbamoyl)piperazin-1-yl]methyl]-2-oxo-1,6-dihydropyrimidine-5-carboxylate.

Molecular Properties

• Compound Name: ethyl (6S)-3-methyl-6-(3-methylphenyl)-4-[[(3R)-3-methyl-4-(propan-2-ylcarbamoyl)piperazin-1-yl]methyl]-2-oxo-1,6-dihydropyrimidine-5-carboxylate
• PubChem CID: 93141083
• Molecular Formula: C25H37N5O4
• Molecular Weight: 471.60 g/mol
• Exact Mass: 471.28
• IUPAC Name: ethyl (6S)-3-methyl-6-(3-methylphenyl)-4-[[(3R)-3-methyl-4-(propan-2-ylcarbamoyl)piperazin-1-yl]methyl]-2-oxo-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]1c1cccc(C)c1
• InChI: InChI=1S/C25H37N5O4/c1-7-34-23(31)21-20(15-29-11-12-30(18(5)14-29)25(33)26-16(2)3)28(6)24(32)27-22(21)19-10-8-9-17(4)13-19/h8-10,13,16,18,22H,7,11-12,14-15H2,1-6H3,(H,26,33)(H,27,32)/t18-,22+/m1/s1
• InChIKey: XNMLTYZMONDAEV-GCJKJVERSA-N
• XLogP: 2.63
• TPSA: 94.22 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	471.60
LogP ≤ 5	2.63
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

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

The IUPAC name of ethyl (6S)-3-methyl-6-(3-methylphenyl)-4-[[(3R)-3-methyl-4-(propan-2-ylcarbamoyl)piperazin-1-yl]methyl]-2-oxo-1,6-dihydropyrimidine-5-carboxylate (CID 93141083) is ethyl (6S)-3-methyl-6-(3-methylphenyl)-4-[[(3R)-3-methyl-4-(propan-2-ylcarbamoyl)piperazin-1-yl]methyl]-2-oxo-1,6-dihydropyrimidine-5-carboxylate.

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

The canonical SMILES for ethyl (6S)-3-methyl-6-(3-methylphenyl)-4-[[(3R)-3-methyl-4-(propan-2-ylcarbamoyl)piperazin-1-yl]methyl]-2-oxo-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]1c1cccc(C)c1.

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

The InChIKey is XNMLTYZMONDAEV-GCJKJVERSA-N. The full InChI is InChI=1S/C25H37N5O4/c1-7-34-23(31)21-20(15-29-11-12-30(18(5)14-29)25(33)26-16(2)3)28(6)24(32)27-22(21)19-10-8-9-17(4)13-19/h8-10,13,16,18,22H,7,11-12,14-15H2,1-6H3,(H,26,33)(H,27,32)/t18-,22+/m1/s1.

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

ethyl (6S)-3-methyl-6-(3-methylphenyl)-4-[[(3R)-3-methyl-4-(propan-2-ylcarbamoyl)piperazin-1-yl]methyl]-2-oxo-1,6-dihydropyrimidine-5-carboxylate has a molecular weight of 471.60 g/mol, XLogP of 2.63, 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-6-(3-methylphenyl)-4-[[(3R)-3-methyl-4-(propan-2-ylcarbamoyl)piperazin-1-yl]methyl]-2-oxo-1,6-dihydropyrimidine-5-carboxylate is sourced from PubChem (CID 93141083), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).