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

C27H34N4O5S — CID 93142143

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

ethyl (6R)-3-ethyl-6-(4-methoxyphenyl)-4-[[(3R)-3-methyl-4-(thiophene-2-carbonyl)piperazin-1-yl]methyl]-2-oxo-1,6-dihydropyrimidine-5-carboxylate (PubChem CID 93142143) has the molecular formula C27H34N4O5S and a molecular weight of 526.66 g/mol. Its IUPAC name is ethyl (6R)-3-ethyl-6-(4-methoxyphenyl)-4-[[(3R)-3-methyl-4-(thiophene-2-carbonyl)piperazin-1-yl]methyl]-2-oxo-1,6-dihydropyrimidine-5-carboxylate.

Molecular Properties

• Compound Name: ethyl (6R)-3-ethyl-6-(4-methoxyphenyl)-4-[[(3R)-3-methyl-4-(thiophene-2-carbonyl)piperazin-1-yl]methyl]-2-oxo-1,6-dihydropyrimidine-5-carboxylate
• PubChem CID: 93142143
• Molecular Formula: C27H34N4O5S
• Molecular Weight: 526.66 g/mol
• Exact Mass: 526.22
• IUPAC Name: ethyl (6R)-3-ethyl-6-(4-methoxyphenyl)-4-[[(3R)-3-methyl-4-(thiophene-2-carbonyl)piperazin-1-yl]methyl]-2-oxo-1,6-dihydropyrimidine-5-carboxylate
• SMILES: CCOC(=O)C1=C(CN2CCN(C(=O)c3cccs3)[C@H](C)C2)N(CC)C(=O)N[C@@H]1c1ccc(OC)cc1
• InChI: InChI=1S/C27H34N4O5S/c1-5-30-21(17-29-13-14-31(18(3)16-29)25(32)22-8-7-15-37-22)23(26(33)36-6-2)24(28-27(30)34)19-9-11-20(35-4)12-10-19/h7-12,15,18,24H,5-6,13-14,16-17H2,1-4H3,(H,28,34)/t18-,24-/m1/s1
• InChIKey: PQPCOCFFFPYUGI-HOYKHHGWSA-N
• XLogP: 3.51
• TPSA: 91.42 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	526.66
LogP ≤ 5	3.51
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

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

The IUPAC name of ethyl (6R)-3-ethyl-6-(4-methoxyphenyl)-4-[[(3R)-3-methyl-4-(thiophene-2-carbonyl)piperazin-1-yl]methyl]-2-oxo-1,6-dihydropyrimidine-5-carboxylate (CID 93142143) is ethyl (6R)-3-ethyl-6-(4-methoxyphenyl)-4-[[(3R)-3-methyl-4-(thiophene-2-carbonyl)piperazin-1-yl]methyl]-2-oxo-1,6-dihydropyrimidine-5-carboxylate.

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

The canonical SMILES for ethyl (6R)-3-ethyl-6-(4-methoxyphenyl)-4-[[(3R)-3-methyl-4-(thiophene-2-carbonyl)piperazin-1-yl]methyl]-2-oxo-1,6-dihydropyrimidine-5-carboxylate is CCOC(=O)C1=C(CN2CCN(C(=O)c3cccs3)[C@H](C)C2)N(CC)C(=O)N[C@@H]1c1ccc(OC)cc1.

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

The InChIKey is PQPCOCFFFPYUGI-HOYKHHGWSA-N. The full InChI is InChI=1S/C27H34N4O5S/c1-5-30-21(17-29-13-14-31(18(3)16-29)25(32)22-8-7-15-37-22)23(26(33)36-6-2)24(28-27(30)34)19-9-11-20(35-4)12-10-19/h7-12,15,18,24H,5-6,13-14,16-17H2,1-4H3,(H,28,34)/t18-,24-/m1/s1.

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

ethyl (6R)-3-ethyl-6-(4-methoxyphenyl)-4-[[(3R)-3-methyl-4-(thiophene-2-carbonyl)piperazin-1-yl]methyl]-2-oxo-1,6-dihydropyrimidine-5-carboxylate has a molecular weight of 526.66 g/mol, XLogP of 3.51, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl (6R)-3-ethyl-6-(4-methoxyphenyl)-4-[[(3R)-3-methyl-4-(thiophene-2-carbonyl)piperazin-1-yl]methyl]-2-oxo-1,6-dihydropyrimidine-5-carboxylate is sourced from PubChem (CID 93142143), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).