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

C30H39N5O5 — CID 98360630

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

ethyl (6S)-3-ethyl-2-oxo-6-(3-phenoxyphenyl)-4-[[4-(propan-2-ylcarbamoyl)piperazin-1-yl]methyl]-1,6-dihydropyrimidine-5-carboxylate (PubChem CID 98360630) has the molecular formula C30H39N5O5 and a molecular weight of 549.67 g/mol. Its IUPAC name is ethyl (6S)-3-ethyl-2-oxo-6-(3-phenoxyphenyl)-4-[[4-(propan-2-ylcarbamoyl)piperazin-1-yl]methyl]-1,6-dihydropyrimidine-5-carboxylate.

Molecular Properties

• Compound Name: ethyl (6S)-3-ethyl-2-oxo-6-(3-phenoxyphenyl)-4-[[4-(propan-2-ylcarbamoyl)piperazin-1-yl]methyl]-1,6-dihydropyrimidine-5-carboxylate
• PubChem CID: 98360630
• Molecular Formula: C30H39N5O5
• Molecular Weight: 549.67 g/mol
• Exact Mass: 549.30
• IUPAC Name: ethyl (6S)-3-ethyl-2-oxo-6-(3-phenoxyphenyl)-4-[[4-(propan-2-ylcarbamoyl)piperazin-1-yl]methyl]-1,6-dihydropyrimidine-5-carboxylate
• SMILES: CCOC(=O)C1=C(CN2CCN(C(=O)NC(C)C)CC2)N(CC)C(=O)N[C@H]1c1cccc(Oc2ccccc2)c1
• InChI: InChI=1S/C30H39N5O5/c1-5-35-25(20-33-15-17-34(18-16-33)29(37)31-21(3)4)26(28(36)39-6-2)27(32-30(35)38)22-11-10-14-24(19-22)40-23-12-8-7-9-13-23/h7-14,19,21,27H,5-6,15-18,20H2,1-4H3,(H,31,37)(H,32,38)/t27-/m0/s1
• InChIKey: YGAVRIHVPAZGLS-MHZLTWQESA-N
• XLogP: 4.12
• TPSA: 103.45 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	549.67
LogP ≤ 5	4.12
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

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

The IUPAC name of ethyl (6S)-3-ethyl-2-oxo-6-(3-phenoxyphenyl)-4-[[4-(propan-2-ylcarbamoyl)piperazin-1-yl]methyl]-1,6-dihydropyrimidine-5-carboxylate (CID 98360630) is ethyl (6S)-3-ethyl-2-oxo-6-(3-phenoxyphenyl)-4-[[4-(propan-2-ylcarbamoyl)piperazin-1-yl]methyl]-1,6-dihydropyrimidine-5-carboxylate.

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

The canonical SMILES for ethyl (6S)-3-ethyl-2-oxo-6-(3-phenoxyphenyl)-4-[[4-(propan-2-ylcarbamoyl)piperazin-1-yl]methyl]-1,6-dihydropyrimidine-5-carboxylate is CCOC(=O)C1=C(CN2CCN(C(=O)NC(C)C)CC2)N(CC)C(=O)N[C@H]1c1cccc(Oc2ccccc2)c1.

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

The InChIKey is YGAVRIHVPAZGLS-MHZLTWQESA-N. The full InChI is InChI=1S/C30H39N5O5/c1-5-35-25(20-33-15-17-34(18-16-33)29(37)31-21(3)4)26(28(36)39-6-2)27(32-30(35)38)22-11-10-14-24(19-22)40-23-12-8-7-9-13-23/h7-14,19,21,27H,5-6,15-18,20H2,1-4H3,(H,31,37)(H,32,38)/t27-/m0/s1.

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

ethyl (6S)-3-ethyl-2-oxo-6-(3-phenoxyphenyl)-4-[[4-(propan-2-ylcarbamoyl)piperazin-1-yl]methyl]-1,6-dihydropyrimidine-5-carboxylate has a molecular weight of 549.67 g/mol, XLogP of 4.12, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl (6S)-3-ethyl-2-oxo-6-(3-phenoxyphenyl)-4-[[4-(propan-2-ylcarbamoyl)piperazin-1-yl]methyl]-1,6-dihydropyrimidine-5-carboxylate is sourced from PubChem (CID 98360630), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).