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

C28H33FN4O4 — CID 98625394

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

ethyl (6R)-6-(4-fluorophenyl)-3-methyl-4-[[(3S)-3-methyl-4-(4-methylbenzoyl)piperazin-1-yl]methyl]-2-oxo-1,6-dihydropyrimidine-5-carboxylate (PubChem CID 98625394) has the molecular formula C28H33FN4O4 and a molecular weight of 508.59 g/mol. Its IUPAC name is ethyl (6R)-6-(4-fluorophenyl)-3-methyl-4-[[(3S)-3-methyl-4-(4-methylbenzoyl)piperazin-1-yl]methyl]-2-oxo-1,6-dihydropyrimidine-5-carboxylate.

Molecular Properties

• Compound Name: ethyl (6R)-6-(4-fluorophenyl)-3-methyl-4-[[(3S)-3-methyl-4-(4-methylbenzoyl)piperazin-1-yl]methyl]-2-oxo-1,6-dihydropyrimidine-5-carboxylate
• PubChem CID: 98625394
• Molecular Formula: C28H33FN4O4
• Molecular Weight: 508.59 g/mol
• Exact Mass: 508.25
• IUPAC Name: ethyl (6R)-6-(4-fluorophenyl)-3-methyl-4-[[(3S)-3-methyl-4-(4-methylbenzoyl)piperazin-1-yl]methyl]-2-oxo-1,6-dihydropyrimidine-5-carboxylate
• SMILES: CCOC(=O)C1=C(CN2CCN(C(=O)c3ccc(C)cc3)[C@@H](C)C2)N(C)C(=O)N[C@@H]1c1ccc(F)cc1
• InChI: InChI=1S/C28H33FN4O4/c1-5-37-27(35)24-23(31(4)28(36)30-25(24)20-10-12-22(29)13-11-20)17-32-14-15-33(19(3)16-32)26(34)21-8-6-18(2)7-9-21/h6-13,19,25H,5,14-17H2,1-4H3,(H,30,36)/t19-,25+/m0/s1
• InChIKey: XMICKHZCZPICBF-UQBPGWFLSA-N
• XLogP: 3.49
• TPSA: 82.19 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	508.59
LogP ≤ 5	3.49
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

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

The IUPAC name of ethyl (6R)-6-(4-fluorophenyl)-3-methyl-4-[[(3S)-3-methyl-4-(4-methylbenzoyl)piperazin-1-yl]methyl]-2-oxo-1,6-dihydropyrimidine-5-carboxylate (CID 98625394) is ethyl (6R)-6-(4-fluorophenyl)-3-methyl-4-[[(3S)-3-methyl-4-(4-methylbenzoyl)piperazin-1-yl]methyl]-2-oxo-1,6-dihydropyrimidine-5-carboxylate.

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

The canonical SMILES for ethyl (6R)-6-(4-fluorophenyl)-3-methyl-4-[[(3S)-3-methyl-4-(4-methylbenzoyl)piperazin-1-yl]methyl]-2-oxo-1,6-dihydropyrimidine-5-carboxylate is CCOC(=O)C1=C(CN2CCN(C(=O)c3ccc(C)cc3)[C@@H](C)C2)N(C)C(=O)N[C@@H]1c1ccc(F)cc1.

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

The InChIKey is XMICKHZCZPICBF-UQBPGWFLSA-N. The full InChI is InChI=1S/C28H33FN4O4/c1-5-37-27(35)24-23(31(4)28(36)30-25(24)20-10-12-22(29)13-11-20)17-32-14-15-33(19(3)16-32)26(34)21-8-6-18(2)7-9-21/h6-13,19,25H,5,14-17H2,1-4H3,(H,30,36)/t19-,25+/m0/s1.

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

ethyl (6R)-6-(4-fluorophenyl)-3-methyl-4-[[(3S)-3-methyl-4-(4-methylbenzoyl)piperazin-1-yl]methyl]-2-oxo-1,6-dihydropyrimidine-5-carboxylate has a molecular weight of 508.59 g/mol, XLogP of 3.49, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl (6R)-6-(4-fluorophenyl)-3-methyl-4-[[(3S)-3-methyl-4-(4-methylbenzoyl)piperazin-1-yl]methyl]-2-oxo-1,6-dihydropyrimidine-5-carboxylate is sourced from PubChem (CID 98625394), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).