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

C28H32ClFN4O4 — CID 129422506

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

ethyl (6S)-4-[[(3S)-4-(2-chlorobenzoyl)-3-methylpiperazin-1-yl]methyl]-3-ethyl-6-(4-fluorophenyl)-2-oxo-1,6-dihydropyrimidine-5-carboxylate (PubChem CID 129422506) has the molecular formula C28H32ClFN4O4 and a molecular weight of 543.04 g/mol. Its IUPAC name is ethyl (6S)-4-[[(3S)-4-(2-chlorobenzoyl)-3-methylpiperazin-1-yl]methyl]-3-ethyl-6-(4-fluorophenyl)-2-oxo-1,6-dihydropyrimidine-5-carboxylate.

Molecular Properties

• Compound Name: ethyl (6S)-4-[[(3S)-4-(2-chlorobenzoyl)-3-methylpiperazin-1-yl]methyl]-3-ethyl-6-(4-fluorophenyl)-2-oxo-1,6-dihydropyrimidine-5-carboxylate
• PubChem CID: 129422506
• Molecular Formula: C28H32ClFN4O4
• Molecular Weight: 543.04 g/mol
• Exact Mass: 542.21
• IUPAC Name: ethyl (6S)-4-[[(3S)-4-(2-chlorobenzoyl)-3-methylpiperazin-1-yl]methyl]-3-ethyl-6-(4-fluorophenyl)-2-oxo-1,6-dihydropyrimidine-5-carboxylate
• SMILES: CCOC(=O)C1=C(CN2CCN(C(=O)c3ccccc3Cl)[C@@H](C)C2)N(CC)C(=O)N[C@H]1c1ccc(F)cc1
• InChI: InChI=1S/C28H32ClFN4O4/c1-4-33-23(17-32-14-15-34(18(3)16-32)26(35)21-8-6-7-9-22(21)29)24(27(36)38-5-2)25(31-28(33)37)19-10-12-20(30)13-11-19/h6-13,18,25H,4-5,14-17H2,1-3H3,(H,31,37)/t18-,25-/m0/s1
• InChIKey: AAZJEIUTNVTCFT-BVZFJXPGSA-N
• XLogP: 4.23
• TPSA: 82.19 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	543.04
LogP ≤ 5	4.23
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

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

The IUPAC name of ethyl (6S)-4-[[(3S)-4-(2-chlorobenzoyl)-3-methylpiperazin-1-yl]methyl]-3-ethyl-6-(4-fluorophenyl)-2-oxo-1,6-dihydropyrimidine-5-carboxylate (CID 129422506) is ethyl (6S)-4-[[(3S)-4-(2-chlorobenzoyl)-3-methylpiperazin-1-yl]methyl]-3-ethyl-6-(4-fluorophenyl)-2-oxo-1,6-dihydropyrimidine-5-carboxylate.

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

The canonical SMILES for ethyl (6S)-4-[[(3S)-4-(2-chlorobenzoyl)-3-methylpiperazin-1-yl]methyl]-3-ethyl-6-(4-fluorophenyl)-2-oxo-1,6-dihydropyrimidine-5-carboxylate is CCOC(=O)C1=C(CN2CCN(C(=O)c3ccccc3Cl)[C@@H](C)C2)N(CC)C(=O)N[C@H]1c1ccc(F)cc1.

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

The InChIKey is AAZJEIUTNVTCFT-BVZFJXPGSA-N. The full InChI is InChI=1S/C28H32ClFN4O4/c1-4-33-23(17-32-14-15-34(18(3)16-32)26(35)21-8-6-7-9-22(21)29)24(27(36)38-5-2)25(31-28(33)37)19-10-12-20(30)13-11-19/h6-13,18,25H,4-5,14-17H2,1-3H3,(H,31,37)/t18-,25-/m0/s1.

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

ethyl (6S)-4-[[(3S)-4-(2-chlorobenzoyl)-3-methylpiperazin-1-yl]methyl]-3-ethyl-6-(4-fluorophenyl)-2-oxo-1,6-dihydropyrimidine-5-carboxylate has a molecular weight of 543.04 g/mol, XLogP of 4.23, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl (6S)-4-[[(3S)-4-(2-chlorobenzoyl)-3-methylpiperazin-1-yl]methyl]-3-ethyl-6-(4-fluorophenyl)-2-oxo-1,6-dihydropyrimidine-5-carboxylate is sourced from PubChem (CID 129422506), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).