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

C27H41N5O4 — CID 98626159

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

ethyl (6R)-6-(2,5-dimethylphenyl)-3-ethyl-4-[[(3S)-3-methyl-4-(propan-2-ylcarbamoyl)piperazin-1-yl]methyl]-2-oxo-1,6-dihydropyrimidine-5-carboxylate (PubChem CID 98626159) has the molecular formula C27H41N5O4 and a molecular weight of 499.66 g/mol. Its IUPAC name is ethyl (6R)-6-(2,5-dimethylphenyl)-3-ethyl-4-[[(3S)-3-methyl-4-(propan-2-ylcarbamoyl)piperazin-1-yl]methyl]-2-oxo-1,6-dihydropyrimidine-5-carboxylate.

Molecular Properties

• Compound Name: ethyl (6R)-6-(2,5-dimethylphenyl)-3-ethyl-4-[[(3S)-3-methyl-4-(propan-2-ylcarbamoyl)piperazin-1-yl]methyl]-2-oxo-1,6-dihydropyrimidine-5-carboxylate
• PubChem CID: 98626159
• Molecular Formula: C27H41N5O4
• Molecular Weight: 499.66 g/mol
• Exact Mass: 499.32
• IUPAC Name: ethyl (6R)-6-(2,5-dimethylphenyl)-3-ethyl-4-[[(3S)-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(CC)C(=O)N[C@@H]1c1cc(C)ccc1C
• InChI: InChI=1S/C27H41N5O4/c1-8-31-22(16-30-12-13-32(20(7)15-30)26(34)28-17(3)4)23(25(33)36-9-2)24(29-27(31)35)21-14-18(5)10-11-19(21)6/h10-11,14,17,20,24H,8-9,12-13,15-16H2,1-7H3,(H,28,34)(H,29,35)/t20-,24+/m0/s1
• InChIKey: QRDDAQCKAOVEQH-GBXCKJPGSA-N
• XLogP: 3.33
• TPSA: 94.22 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	499.66
LogP ≤ 5	3.33
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

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

The IUPAC name of ethyl (6R)-6-(2,5-dimethylphenyl)-3-ethyl-4-[[(3S)-3-methyl-4-(propan-2-ylcarbamoyl)piperazin-1-yl]methyl]-2-oxo-1,6-dihydropyrimidine-5-carboxylate (CID 98626159) is ethyl (6R)-6-(2,5-dimethylphenyl)-3-ethyl-4-[[(3S)-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-(2,5-dimethylphenyl)-3-ethyl-4-[[(3S)-3-methyl-4-(propan-2-ylcarbamoyl)piperazin-1-yl]methyl]-2-oxo-1,6-dihydropyrimidine-5-carboxylate?

The canonical SMILES for ethyl (6R)-6-(2,5-dimethylphenyl)-3-ethyl-4-[[(3S)-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(CC)C(=O)N[C@@H]1c1cc(C)ccc1C.

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

The InChIKey is QRDDAQCKAOVEQH-GBXCKJPGSA-N. The full InChI is InChI=1S/C27H41N5O4/c1-8-31-22(16-30-12-13-32(20(7)15-30)26(34)28-17(3)4)23(25(33)36-9-2)24(29-27(31)35)21-14-18(5)10-11-19(21)6/h10-11,14,17,20,24H,8-9,12-13,15-16H2,1-7H3,(H,28,34)(H,29,35)/t20-,24+/m0/s1.

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

ethyl (6R)-6-(2,5-dimethylphenyl)-3-ethyl-4-[[(3S)-3-methyl-4-(propan-2-ylcarbamoyl)piperazin-1-yl]methyl]-2-oxo-1,6-dihydropyrimidine-5-carboxylate has a molecular weight of 499.66 g/mol, XLogP of 3.33, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl (6R)-6-(2,5-dimethylphenyl)-3-ethyl-4-[[(3S)-3-methyl-4-(propan-2-ylcarbamoyl)piperazin-1-yl]methyl]-2-oxo-1,6-dihydropyrimidine-5-carboxylate is sourced from PubChem (CID 98626159), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).