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

C27H32Cl2N4O5S — CID 129424536

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

ethyl (6S)-4-[[(3S)-4-(benzenesulfonyl)-3-methylpiperazin-1-yl]methyl]-6-(3,4-dichlorophenyl)-3-ethyl-2-oxo-1,6-dihydropyrimidine-5-carboxylate (PubChem CID 129424536) has the molecular formula C27H32Cl2N4O5S and a molecular weight of 595.55 g/mol. Its IUPAC name is ethyl (6S)-4-[[(3S)-4-(benzenesulfonyl)-3-methylpiperazin-1-yl]methyl]-6-(3,4-dichlorophenyl)-3-ethyl-2-oxo-1,6-dihydropyrimidine-5-carboxylate.

Molecular Properties

• Compound Name: ethyl (6S)-4-[[(3S)-4-(benzenesulfonyl)-3-methylpiperazin-1-yl]methyl]-6-(3,4-dichlorophenyl)-3-ethyl-2-oxo-1,6-dihydropyrimidine-5-carboxylate
• PubChem CID: 129424536
• Molecular Formula: C27H32Cl2N4O5S
• Molecular Weight: 595.55 g/mol
• Exact Mass: 594.15
• IUPAC Name: ethyl (6S)-4-[[(3S)-4-(benzenesulfonyl)-3-methylpiperazin-1-yl]methyl]-6-(3,4-dichlorophenyl)-3-ethyl-2-oxo-1,6-dihydropyrimidine-5-carboxylate
• SMILES: CCOC(=O)C1=C(CN2CCN(S(=O)(=O)c3ccccc3)[C@@H](C)C2)N(CC)C(=O)N[C@H]1c1ccc(Cl)c(Cl)c1
• InChI: InChI=1S/C27H32Cl2N4O5S/c1-4-32-23(17-31-13-14-33(18(3)16-31)39(36,37)20-9-7-6-8-10-20)24(26(34)38-5-2)25(30-27(32)35)19-11-12-21(28)22(29)15-19/h6-12,15,18,25H,4-5,13-14,16-17H2,1-3H3,(H,30,35)/t18-,25-/m0/s1
• InChIKey: RWDAGLZBMQLUNQ-BVZFJXPGSA-N
• XLogP: 4.29
• TPSA: 99.26 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	595.55
LogP ≤ 5	4.29
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

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

The IUPAC name of ethyl (6S)-4-[[(3S)-4-(benzenesulfonyl)-3-methylpiperazin-1-yl]methyl]-6-(3,4-dichlorophenyl)-3-ethyl-2-oxo-1,6-dihydropyrimidine-5-carboxylate (CID 129424536) is ethyl (6S)-4-[[(3S)-4-(benzenesulfonyl)-3-methylpiperazin-1-yl]methyl]-6-(3,4-dichlorophenyl)-3-ethyl-2-oxo-1,6-dihydropyrimidine-5-carboxylate.

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

The canonical SMILES for ethyl (6S)-4-[[(3S)-4-(benzenesulfonyl)-3-methylpiperazin-1-yl]methyl]-6-(3,4-dichlorophenyl)-3-ethyl-2-oxo-1,6-dihydropyrimidine-5-carboxylate is CCOC(=O)C1=C(CN2CCN(S(=O)(=O)c3ccccc3)[C@@H](C)C2)N(CC)C(=O)N[C@H]1c1ccc(Cl)c(Cl)c1.

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

The InChIKey is RWDAGLZBMQLUNQ-BVZFJXPGSA-N. The full InChI is InChI=1S/C27H32Cl2N4O5S/c1-4-32-23(17-31-13-14-33(18(3)16-31)39(36,37)20-9-7-6-8-10-20)24(26(34)38-5-2)25(30-27(32)35)19-11-12-21(28)22(29)15-19/h6-12,15,18,25H,4-5,13-14,16-17H2,1-3H3,(H,30,35)/t18-,25-/m0/s1.

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

ethyl (6S)-4-[[(3S)-4-(benzenesulfonyl)-3-methylpiperazin-1-yl]methyl]-6-(3,4-dichlorophenyl)-3-ethyl-2-oxo-1,6-dihydropyrimidine-5-carboxylate has a molecular weight of 595.55 g/mol, XLogP of 4.29, 8 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-(benzenesulfonyl)-3-methylpiperazin-1-yl]methyl]-6-(3,4-dichlorophenyl)-3-ethyl-2-oxo-1,6-dihydropyrimidine-5-carboxylate is sourced from PubChem (CID 129424536), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).