ethyl (6S)-4-[[(3S)-4-(3-fluorobenzoyl)-3-methylpiperazin-1-yl]methyl]-6-(2-methoxyphenyl)-3-methyl-2-oxo-1,6-dihydropyrimidine-5-carboxylate

C28H33FN4O5 — CID 129422674

About ethyl (6S)-4-[[(3S)-4-(3-fluorobenzoyl)-3-methylpiperazin-1-yl]methyl]-6-(2-methoxyphenyl)-3-methyl-2-oxo-1,6-dihydropyrimidine-5-carboxylate

ethyl (6S)-4-[[(3S)-4-(3-fluorobenzoyl)-3-methylpiperazin-1-yl]methyl]-6-(2-methoxyphenyl)-3-methyl-2-oxo-1,6-dihydropyrimidine-5-carboxylate (PubChem CID 129422674) has the molecular formula C28H33FN4O5 and a molecular weight of 524.59 g/mol. Its IUPAC name is ethyl (6S)-4-[[(3S)-4-(3-fluorobenzoyl)-3-methylpiperazin-1-yl]methyl]-6-(2-methoxyphenyl)-3-methyl-2-oxo-1,6-dihydropyrimidine-5-carboxylate.

Molecular Properties

• Compound Name: ethyl (6S)-4-[[(3S)-4-(3-fluorobenzoyl)-3-methylpiperazin-1-yl]methyl]-6-(2-methoxyphenyl)-3-methyl-2-oxo-1,6-dihydropyrimidine-5-carboxylate
• PubChem CID: 129422674
• Molecular Formula: C28H33FN4O5
• Molecular Weight: 524.59 g/mol
• Exact Mass: 524.24
• IUPAC Name: ethyl (6S)-4-[[(3S)-4-(3-fluorobenzoyl)-3-methylpiperazin-1-yl]methyl]-6-(2-methoxyphenyl)-3-methyl-2-oxo-1,6-dihydropyrimidine-5-carboxylate
• SMILES: CCOC(=O)C1=C(CN2CCN(C(=O)c3cccc(F)c3)[C@@H](C)C2)N(C)C(=O)N[C@H]1c1ccccc1OC
• InChI: InChI=1S/C28H33FN4O5/c1-5-38-27(35)24-22(31(3)28(36)30-25(24)21-11-6-7-12-23(21)37-4)17-32-13-14-33(18(2)16-32)26(34)19-9-8-10-20(29)15-19/h6-12,15,18,25H,5,13-14,16-17H2,1-4H3,(H,30,36)/t18-,25-/m0/s1
• InChIKey: FOONZMUKTBDRGG-BVZFJXPGSA-N
• XLogP: 3.19
• TPSA: 91.42 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	524.59
LogP ≤ 5	3.19
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of ethyl (6S)-4-[[(3S)-4-(3-fluorobenzoyl)-3-methylpiperazin-1-yl]methyl]-6-(2-methoxyphenyl)-3-methyl-2-oxo-1,6-dihydropyrimidine-5-carboxylate?

The IUPAC name of ethyl (6S)-4-[[(3S)-4-(3-fluorobenzoyl)-3-methylpiperazin-1-yl]methyl]-6-(2-methoxyphenyl)-3-methyl-2-oxo-1,6-dihydropyrimidine-5-carboxylate (CID 129422674) is ethyl (6S)-4-[[(3S)-4-(3-fluorobenzoyl)-3-methylpiperazin-1-yl]methyl]-6-(2-methoxyphenyl)-3-methyl-2-oxo-1,6-dihydropyrimidine-5-carboxylate.

What is the SMILES notation for ethyl (6S)-4-[[(3S)-4-(3-fluorobenzoyl)-3-methylpiperazin-1-yl]methyl]-6-(2-methoxyphenyl)-3-methyl-2-oxo-1,6-dihydropyrimidine-5-carboxylate?

The canonical SMILES for ethyl (6S)-4-[[(3S)-4-(3-fluorobenzoyl)-3-methylpiperazin-1-yl]methyl]-6-(2-methoxyphenyl)-3-methyl-2-oxo-1,6-dihydropyrimidine-5-carboxylate is CCOC(=O)C1=C(CN2CCN(C(=O)c3cccc(F)c3)[C@@H](C)C2)N(C)C(=O)N[C@H]1c1ccccc1OC.

What is the InChIKey of ethyl (6S)-4-[[(3S)-4-(3-fluorobenzoyl)-3-methylpiperazin-1-yl]methyl]-6-(2-methoxyphenyl)-3-methyl-2-oxo-1,6-dihydropyrimidine-5-carboxylate?

The InChIKey is FOONZMUKTBDRGG-BVZFJXPGSA-N. The full InChI is InChI=1S/C28H33FN4O5/c1-5-38-27(35)24-22(31(3)28(36)30-25(24)21-11-6-7-12-23(21)37-4)17-32-13-14-33(18(2)16-32)26(34)19-9-8-10-20(29)15-19/h6-12,15,18,25H,5,13-14,16-17H2,1-4H3,(H,30,36)/t18-,25-/m0/s1.

What are the key properties of ethyl (6S)-4-[[(3S)-4-(3-fluorobenzoyl)-3-methylpiperazin-1-yl]methyl]-6-(2-methoxyphenyl)-3-methyl-2-oxo-1,6-dihydropyrimidine-5-carboxylate?

ethyl (6S)-4-[[(3S)-4-(3-fluorobenzoyl)-3-methylpiperazin-1-yl]methyl]-6-(2-methoxyphenyl)-3-methyl-2-oxo-1,6-dihydropyrimidine-5-carboxylate has a molecular weight of 524.59 g/mol, XLogP of 3.19, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl (6S)-4-[[(3S)-4-(3-fluorobenzoyl)-3-methylpiperazin-1-yl]methyl]-6-(2-methoxyphenyl)-3-methyl-2-oxo-1,6-dihydropyrimidine-5-carboxylate is sourced from PubChem (CID 129422674), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).