ethyl (4R)-4-(4-chlorophenyl)-6-[[4-(2-hydroxyethyl)-3-oxopiperazin-1-yl]methyl]-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate

C20H25ClN4O5 — CID 95785961

About ethyl (4R)-4-(4-chlorophenyl)-6-[[4-(2-hydroxyethyl)-3-oxopiperazin-1-yl]methyl]-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate

ethyl (4R)-4-(4-chlorophenyl)-6-[[4-(2-hydroxyethyl)-3-oxopiperazin-1-yl]methyl]-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate (PubChem CID 95785961) has the molecular formula C20H25ClN4O5 and a molecular weight of 436.90 g/mol. Its IUPAC name is ethyl (4R)-4-(4-chlorophenyl)-6-[[4-(2-hydroxyethyl)-3-oxopiperazin-1-yl]methyl]-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate.

Molecular Properties

• Compound Name: ethyl (4R)-4-(4-chlorophenyl)-6-[[4-(2-hydroxyethyl)-3-oxopiperazin-1-yl]methyl]-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
• PubChem CID: 95785961
• Molecular Formula: C20H25ClN4O5
• Molecular Weight: 436.90 g/mol
• Exact Mass: 436.15
• IUPAC Name: ethyl (4R)-4-(4-chlorophenyl)-6-[[4-(2-hydroxyethyl)-3-oxopiperazin-1-yl]methyl]-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
• SMILES: CCOC(=O)C1=C(CN2CCN(CCO)C(=O)C2)NC(=O)N[C@@H]1c1ccc(Cl)cc1
• InChI: InChI=1S/C20H25ClN4O5/c1-2-30-19(28)17-15(11-24-7-8-25(9-10-26)16(27)12-24)22-20(29)23-18(17)13-3-5-14(21)6-4-13/h3-6,18,26H,2,7-12H2,1H3,(H2,22,23,29)/t18-/m1/s1
• InChIKey: CGEWQZKWXOSFCT-GOSISDBHSA-N
• XLogP: 0.65
• TPSA: 111.21 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	436.90
LogP ≤ 5	0.65
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of ethyl (4R)-4-(4-chlorophenyl)-6-[[4-(2-hydroxyethyl)-3-oxopiperazin-1-yl]methyl]-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate?

The IUPAC name of ethyl (4R)-4-(4-chlorophenyl)-6-[[4-(2-hydroxyethyl)-3-oxopiperazin-1-yl]methyl]-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate (CID 95785961) is ethyl (4R)-4-(4-chlorophenyl)-6-[[4-(2-hydroxyethyl)-3-oxopiperazin-1-yl]methyl]-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate.

What is the SMILES notation for ethyl (4R)-4-(4-chlorophenyl)-6-[[4-(2-hydroxyethyl)-3-oxopiperazin-1-yl]methyl]-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate?

The canonical SMILES for ethyl (4R)-4-(4-chlorophenyl)-6-[[4-(2-hydroxyethyl)-3-oxopiperazin-1-yl]methyl]-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate is CCOC(=O)C1=C(CN2CCN(CCO)C(=O)C2)NC(=O)N[C@@H]1c1ccc(Cl)cc1.

What is the InChIKey of ethyl (4R)-4-(4-chlorophenyl)-6-[[4-(2-hydroxyethyl)-3-oxopiperazin-1-yl]methyl]-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate?

The InChIKey is CGEWQZKWXOSFCT-GOSISDBHSA-N. The full InChI is InChI=1S/C20H25ClN4O5/c1-2-30-19(28)17-15(11-24-7-8-25(9-10-26)16(27)12-24)22-20(29)23-18(17)13-3-5-14(21)6-4-13/h3-6,18,26H,2,7-12H2,1H3,(H2,22,23,29)/t18-/m1/s1.

What are the key properties of ethyl (4R)-4-(4-chlorophenyl)-6-[[4-(2-hydroxyethyl)-3-oxopiperazin-1-yl]methyl]-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate?

ethyl (4R)-4-(4-chlorophenyl)-6-[[4-(2-hydroxyethyl)-3-oxopiperazin-1-yl]methyl]-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate has a molecular weight of 436.90 g/mol, XLogP of 0.65, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl (4R)-4-(4-chlorophenyl)-6-[[4-(2-hydroxyethyl)-3-oxopiperazin-1-yl]methyl]-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate is sourced from PubChem (CID 95785961), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).