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

C29H37N5O5 — CID 93144237

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

ethyl (6S)-3-ethyl-6-(3-methoxyphenyl)-4-[[(3R)-3-methyl-4-(phenylcarbamoyl)piperazin-1-yl]methyl]-2-oxo-1,6-dihydropyrimidine-5-carboxylate (PubChem CID 93144237) has the molecular formula C29H37N5O5 and a molecular weight of 535.65 g/mol. Its IUPAC name is ethyl (6S)-3-ethyl-6-(3-methoxyphenyl)-4-[[(3R)-3-methyl-4-(phenylcarbamoyl)piperazin-1-yl]methyl]-2-oxo-1,6-dihydropyrimidine-5-carboxylate.

Molecular Properties

• Compound Name: ethyl (6S)-3-ethyl-6-(3-methoxyphenyl)-4-[[(3R)-3-methyl-4-(phenylcarbamoyl)piperazin-1-yl]methyl]-2-oxo-1,6-dihydropyrimidine-5-carboxylate
• PubChem CID: 93144237
• Molecular Formula: C29H37N5O5
• Molecular Weight: 535.65 g/mol
• Exact Mass: 535.28
• IUPAC Name: ethyl (6S)-3-ethyl-6-(3-methoxyphenyl)-4-[[(3R)-3-methyl-4-(phenylcarbamoyl)piperazin-1-yl]methyl]-2-oxo-1,6-dihydropyrimidine-5-carboxylate
• SMILES: CCOC(=O)C1=C(CN2CCN(C(=O)Nc3ccccc3)[C@H](C)C2)N(CC)C(=O)N[C@H]1c1cccc(OC)c1
• InChI: InChI=1S/C29H37N5O5/c1-5-33-24(19-32-15-16-34(20(3)18-32)28(36)30-22-12-8-7-9-13-22)25(27(35)39-6-2)26(31-29(33)37)21-11-10-14-23(17-21)38-4/h7-14,17,20,26H,5-6,15-16,18-19H2,1-4H3,(H,30,36)(H,31,37)/t20-,26+/m1/s1
• InChIKey: FEPGSYVHOPFJFK-IBVKSMDESA-N
• XLogP: 3.84
• TPSA: 103.45 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	535.65
LogP ≤ 5	3.84
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

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

The IUPAC name of ethyl (6S)-3-ethyl-6-(3-methoxyphenyl)-4-[[(3R)-3-methyl-4-(phenylcarbamoyl)piperazin-1-yl]methyl]-2-oxo-1,6-dihydropyrimidine-5-carboxylate (CID 93144237) is ethyl (6S)-3-ethyl-6-(3-methoxyphenyl)-4-[[(3R)-3-methyl-4-(phenylcarbamoyl)piperazin-1-yl]methyl]-2-oxo-1,6-dihydropyrimidine-5-carboxylate.

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

The canonical SMILES for ethyl (6S)-3-ethyl-6-(3-methoxyphenyl)-4-[[(3R)-3-methyl-4-(phenylcarbamoyl)piperazin-1-yl]methyl]-2-oxo-1,6-dihydropyrimidine-5-carboxylate is CCOC(=O)C1=C(CN2CCN(C(=O)Nc3ccccc3)[C@H](C)C2)N(CC)C(=O)N[C@H]1c1cccc(OC)c1.

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

The InChIKey is FEPGSYVHOPFJFK-IBVKSMDESA-N. The full InChI is InChI=1S/C29H37N5O5/c1-5-33-24(19-32-15-16-34(20(3)18-32)28(36)30-22-12-8-7-9-13-22)25(27(35)39-6-2)26(31-29(33)37)21-11-10-14-23(17-21)38-4/h7-14,17,20,26H,5-6,15-16,18-19H2,1-4H3,(H,30,36)(H,31,37)/t20-,26+/m1/s1.

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

ethyl (6S)-3-ethyl-6-(3-methoxyphenyl)-4-[[(3R)-3-methyl-4-(phenylcarbamoyl)piperazin-1-yl]methyl]-2-oxo-1,6-dihydropyrimidine-5-carboxylate has a molecular weight of 535.65 g/mol, XLogP of 3.84, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl (6S)-3-ethyl-6-(3-methoxyphenyl)-4-[[(3R)-3-methyl-4-(phenylcarbamoyl)piperazin-1-yl]methyl]-2-oxo-1,6-dihydropyrimidine-5-carboxylate is sourced from PubChem (CID 93144237), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).