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

C25H37N5O6 — CID 93142392

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

ethyl (6S)-6-(3,4-dimethoxyphenyl)-3-methyl-2-oxo-4-[[4-(propan-2-ylcarbamoyl)piperazin-1-yl]methyl]-1,6-dihydropyrimidine-5-carboxylate (PubChem CID 93142392) has the molecular formula C25H37N5O6 and a molecular weight of 503.60 g/mol. Its IUPAC name is ethyl (6S)-6-(3,4-dimethoxyphenyl)-3-methyl-2-oxo-4-[[4-(propan-2-ylcarbamoyl)piperazin-1-yl]methyl]-1,6-dihydropyrimidine-5-carboxylate.

Molecular Properties

• Compound Name: ethyl (6S)-6-(3,4-dimethoxyphenyl)-3-methyl-2-oxo-4-[[4-(propan-2-ylcarbamoyl)piperazin-1-yl]methyl]-1,6-dihydropyrimidine-5-carboxylate
• PubChem CID: 93142392
• Molecular Formula: C25H37N5O6
• Molecular Weight: 503.60 g/mol
• Exact Mass: 503.27
• IUPAC Name: ethyl (6S)-6-(3,4-dimethoxyphenyl)-3-methyl-2-oxo-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(C)C(=O)N[C@H]1c1ccc(OC)c(OC)c1
• InChI: InChI=1S/C25H37N5O6/c1-7-36-23(31)21-18(15-29-10-12-30(13-11-29)25(33)26-16(2)3)28(4)24(32)27-22(21)17-8-9-19(34-5)20(14-17)35-6/h8-9,14,16,22H,7,10-13,15H2,1-6H3,(H,26,33)(H,27,32)/t22-/m0/s1
• InChIKey: JPEZTSHHDSEMNZ-QFIPXVFZSA-N
• XLogP: 1.95
• TPSA: 112.68 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	503.60
LogP ≤ 5	1.95
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

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

The IUPAC name of ethyl (6S)-6-(3,4-dimethoxyphenyl)-3-methyl-2-oxo-4-[[4-(propan-2-ylcarbamoyl)piperazin-1-yl]methyl]-1,6-dihydropyrimidine-5-carboxylate (CID 93142392) is ethyl (6S)-6-(3,4-dimethoxyphenyl)-3-methyl-2-oxo-4-[[4-(propan-2-ylcarbamoyl)piperazin-1-yl]methyl]-1,6-dihydropyrimidine-5-carboxylate.

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

The canonical SMILES for ethyl (6S)-6-(3,4-dimethoxyphenyl)-3-methyl-2-oxo-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(C)C(=O)N[C@H]1c1ccc(OC)c(OC)c1.

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

The InChIKey is JPEZTSHHDSEMNZ-QFIPXVFZSA-N. The full InChI is InChI=1S/C25H37N5O6/c1-7-36-23(31)21-18(15-29-10-12-30(13-11-29)25(33)26-16(2)3)28(4)24(32)27-22(21)17-8-9-19(34-5)20(14-17)35-6/h8-9,14,16,22H,7,10-13,15H2,1-6H3,(H,26,33)(H,27,32)/t22-/m0/s1.

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

ethyl (6S)-6-(3,4-dimethoxyphenyl)-3-methyl-2-oxo-4-[[4-(propan-2-ylcarbamoyl)piperazin-1-yl]methyl]-1,6-dihydropyrimidine-5-carboxylate has a molecular weight of 503.60 g/mol, XLogP of 1.95, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl (6S)-6-(3,4-dimethoxyphenyl)-3-methyl-2-oxo-4-[[4-(propan-2-ylcarbamoyl)piperazin-1-yl]methyl]-1,6-dihydropyrimidine-5-carboxylate is sourced from PubChem (CID 93142392), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).