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

C26H30ClFN4O5S — CID 129424261

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

ethyl (6S)-4-[[(3S)-4-(4-chlorophenyl)sulfonyl-3-methylpiperazin-1-yl]methyl]-6-(4-fluorophenyl)-3-methyl-2-oxo-1,6-dihydropyrimidine-5-carboxylate (PubChem CID 129424261) has the molecular formula C26H30ClFN4O5S and a molecular weight of 565.07 g/mol. Its IUPAC name is ethyl (6S)-4-[[(3S)-4-(4-chlorophenyl)sulfonyl-3-methylpiperazin-1-yl]methyl]-6-(4-fluorophenyl)-3-methyl-2-oxo-1,6-dihydropyrimidine-5-carboxylate.

Molecular Properties

• Compound Name: ethyl (6S)-4-[[(3S)-4-(4-chlorophenyl)sulfonyl-3-methylpiperazin-1-yl]methyl]-6-(4-fluorophenyl)-3-methyl-2-oxo-1,6-dihydropyrimidine-5-carboxylate
• PubChem CID: 129424261
• Molecular Formula: C26H30ClFN4O5S
• Molecular Weight: 565.07 g/mol
• Exact Mass: 564.16
• IUPAC Name: ethyl (6S)-4-[[(3S)-4-(4-chlorophenyl)sulfonyl-3-methylpiperazin-1-yl]methyl]-6-(4-fluorophenyl)-3-methyl-2-oxo-1,6-dihydropyrimidine-5-carboxylate
• SMILES: CCOC(=O)C1=C(CN2CCN(S(=O)(=O)c3ccc(Cl)cc3)[C@@H](C)C2)N(C)C(=O)N[C@H]1c1ccc(F)cc1
• InChI: InChI=1S/C26H30ClFN4O5S/c1-4-37-25(33)23-22(30(3)26(34)29-24(23)18-5-9-20(28)10-6-18)16-31-13-14-32(17(2)15-31)38(35,36)21-11-7-19(27)8-12-21/h5-12,17,24H,4,13-16H2,1-3H3,(H,29,34)/t17-,24-/m0/s1
• InChIKey: FAMPJSVJPDXWOB-XDHUDOTRSA-N
• XLogP: 3.39
• TPSA: 99.26 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	565.07
LogP ≤ 5	3.39
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

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

The IUPAC name of ethyl (6S)-4-[[(3S)-4-(4-chlorophenyl)sulfonyl-3-methylpiperazin-1-yl]methyl]-6-(4-fluorophenyl)-3-methyl-2-oxo-1,6-dihydropyrimidine-5-carboxylate (CID 129424261) is ethyl (6S)-4-[[(3S)-4-(4-chlorophenyl)sulfonyl-3-methylpiperazin-1-yl]methyl]-6-(4-fluorophenyl)-3-methyl-2-oxo-1,6-dihydropyrimidine-5-carboxylate.

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

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

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

The InChIKey is FAMPJSVJPDXWOB-XDHUDOTRSA-N. The full InChI is InChI=1S/C26H30ClFN4O5S/c1-4-37-25(33)23-22(30(3)26(34)29-24(23)18-5-9-20(28)10-6-18)16-31-13-14-32(17(2)15-31)38(35,36)21-11-7-19(27)8-12-21/h5-12,17,24H,4,13-16H2,1-3H3,(H,29,34)/t17-,24-/m0/s1.

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

ethyl (6S)-4-[[(3S)-4-(4-chlorophenyl)sulfonyl-3-methylpiperazin-1-yl]methyl]-6-(4-fluorophenyl)-3-methyl-2-oxo-1,6-dihydropyrimidine-5-carboxylate has a molecular weight of 565.07 g/mol, XLogP of 3.39, 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-(4-chlorophenyl)sulfonyl-3-methylpiperazin-1-yl]methyl]-6-(4-fluorophenyl)-3-methyl-2-oxo-1,6-dihydropyrimidine-5-carboxylate is sourced from PubChem (CID 129424261), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).