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

C26H39N5O6 — CID 93142389

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

ethyl (6R)-6-(3,5-dimethoxyphenyl)-3-methyl-4-[[(3R)-3-methyl-4-(propan-2-ylcarbamoyl)piperazin-1-yl]methyl]-2-oxo-1,6-dihydropyrimidine-5-carboxylate (PubChem CID 93142389) has the molecular formula C26H39N5O6 and a molecular weight of 517.63 g/mol. Its IUPAC name is ethyl (6R)-6-(3,5-dimethoxyphenyl)-3-methyl-4-[[(3R)-3-methyl-4-(propan-2-ylcarbamoyl)piperazin-1-yl]methyl]-2-oxo-1,6-dihydropyrimidine-5-carboxylate.

Molecular Properties

• Compound Name: ethyl (6R)-6-(3,5-dimethoxyphenyl)-3-methyl-4-[[(3R)-3-methyl-4-(propan-2-ylcarbamoyl)piperazin-1-yl]methyl]-2-oxo-1,6-dihydropyrimidine-5-carboxylate
• PubChem CID: 93142389
• Molecular Formula: C26H39N5O6
• Molecular Weight: 517.63 g/mol
• Exact Mass: 517.29
• IUPAC Name: ethyl (6R)-6-(3,5-dimethoxyphenyl)-3-methyl-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]1c1cc(OC)cc(OC)c1
• InChI: InChI=1S/C26H39N5O6/c1-8-37-24(32)22-21(15-30-9-10-31(17(4)14-30)26(34)27-16(2)3)29(5)25(33)28-23(22)18-11-19(35-6)13-20(12-18)36-7/h11-13,16-17,23H,8-10,14-15H2,1-7H3,(H,27,34)(H,28,33)/t17-,23-/m1/s1
• InChIKey: PNLJXRTXXHKWNE-UZUQRXQVSA-N
• XLogP: 2.34
• TPSA: 112.68 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	517.63
LogP ≤ 5	2.34
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

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

The IUPAC name of ethyl (6R)-6-(3,5-dimethoxyphenyl)-3-methyl-4-[[(3R)-3-methyl-4-(propan-2-ylcarbamoyl)piperazin-1-yl]methyl]-2-oxo-1,6-dihydropyrimidine-5-carboxylate (CID 93142389) is ethyl (6R)-6-(3,5-dimethoxyphenyl)-3-methyl-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 (6R)-6-(3,5-dimethoxyphenyl)-3-methyl-4-[[(3R)-3-methyl-4-(propan-2-ylcarbamoyl)piperazin-1-yl]methyl]-2-oxo-1,6-dihydropyrimidine-5-carboxylate?

The canonical SMILES for ethyl (6R)-6-(3,5-dimethoxyphenyl)-3-methyl-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]1c1cc(OC)cc(OC)c1.

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

The InChIKey is PNLJXRTXXHKWNE-UZUQRXQVSA-N. The full InChI is InChI=1S/C26H39N5O6/c1-8-37-24(32)22-21(15-30-9-10-31(17(4)14-30)26(34)27-16(2)3)29(5)25(33)28-23(22)18-11-19(35-6)13-20(12-18)36-7/h11-13,16-17,23H,8-10,14-15H2,1-7H3,(H,27,34)(H,28,33)/t17-,23-/m1/s1.

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

ethyl (6R)-6-(3,5-dimethoxyphenyl)-3-methyl-4-[[(3R)-3-methyl-4-(propan-2-ylcarbamoyl)piperazin-1-yl]methyl]-2-oxo-1,6-dihydropyrimidine-5-carboxylate has a molecular weight of 517.63 g/mol, XLogP of 2.34, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl (6R)-6-(3,5-dimethoxyphenyl)-3-methyl-4-[[(3R)-3-methyl-4-(propan-2-ylcarbamoyl)piperazin-1-yl]methyl]-2-oxo-1,6-dihydropyrimidine-5-carboxylate is sourced from PubChem (CID 93142389), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).