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

C30H40N4O4S — CID 98625669

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

ethyl (6R)-6-(4-tert-butylphenyl)-3-ethyl-4-[[(3S)-3-methyl-4-(thiophene-2-carbonyl)piperazin-1-yl]methyl]-2-oxo-1,6-dihydropyrimidine-5-carboxylate (PubChem CID 98625669) has the molecular formula C30H40N4O4S and a molecular weight of 552.74 g/mol. Its IUPAC name is ethyl (6R)-6-(4-tert-butylphenyl)-3-ethyl-4-[[(3S)-3-methyl-4-(thiophene-2-carbonyl)piperazin-1-yl]methyl]-2-oxo-1,6-dihydropyrimidine-5-carboxylate.

Molecular Properties

• Compound Name: ethyl (6R)-6-(4-tert-butylphenyl)-3-ethyl-4-[[(3S)-3-methyl-4-(thiophene-2-carbonyl)piperazin-1-yl]methyl]-2-oxo-1,6-dihydropyrimidine-5-carboxylate
• PubChem CID: 98625669
• Molecular Formula: C30H40N4O4S
• Molecular Weight: 552.74 g/mol
• Exact Mass: 552.28
• IUPAC Name: ethyl (6R)-6-(4-tert-butylphenyl)-3-ethyl-4-[[(3S)-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(C(C)(C)C)cc1
• InChI: InChI=1S/C30H40N4O4S/c1-7-33-23(19-32-15-16-34(20(3)18-32)27(35)24-10-9-17-39-24)25(28(36)38-8-2)26(31-29(33)37)21-11-13-22(14-12-21)30(4,5)6/h9-14,17,20,26H,7-8,15-16,18-19H2,1-6H3,(H,31,37)/t20-,26+/m0/s1
• InChIKey: OYJZPCSNOUIHAG-RXFWQSSRSA-N
• XLogP: 4.80
• TPSA: 82.19 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	552.74
LogP ≤ 5	4.80
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

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

The IUPAC name of ethyl (6R)-6-(4-tert-butylphenyl)-3-ethyl-4-[[(3S)-3-methyl-4-(thiophene-2-carbonyl)piperazin-1-yl]methyl]-2-oxo-1,6-dihydropyrimidine-5-carboxylate (CID 98625669) is ethyl (6R)-6-(4-tert-butylphenyl)-3-ethyl-4-[[(3S)-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)-6-(4-tert-butylphenyl)-3-ethyl-4-[[(3S)-3-methyl-4-(thiophene-2-carbonyl)piperazin-1-yl]methyl]-2-oxo-1,6-dihydropyrimidine-5-carboxylate?

The canonical SMILES for ethyl (6R)-6-(4-tert-butylphenyl)-3-ethyl-4-[[(3S)-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(C(C)(C)C)cc1.

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

The InChIKey is OYJZPCSNOUIHAG-RXFWQSSRSA-N. The full InChI is InChI=1S/C30H40N4O4S/c1-7-33-23(19-32-15-16-34(20(3)18-32)27(35)24-10-9-17-39-24)25(28(36)38-8-2)26(31-29(33)37)21-11-13-22(14-12-21)30(4,5)6/h9-14,17,20,26H,7-8,15-16,18-19H2,1-6H3,(H,31,37)/t20-,26+/m0/s1.

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

ethyl (6R)-6-(4-tert-butylphenyl)-3-ethyl-4-[[(3S)-3-methyl-4-(thiophene-2-carbonyl)piperazin-1-yl]methyl]-2-oxo-1,6-dihydropyrimidine-5-carboxylate has a molecular weight of 552.74 g/mol, XLogP of 4.80, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl (6R)-6-(4-tert-butylphenyl)-3-ethyl-4-[[(3S)-3-methyl-4-(thiophene-2-carbonyl)piperazin-1-yl]methyl]-2-oxo-1,6-dihydropyrimidine-5-carboxylate is sourced from PubChem (CID 98625669), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).