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

C22H30N4O4 — CID 96529974

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

ethyl (4S)-6-[[(2R)-2-butyl-3-oxopiperazin-1-yl]methyl]-2-oxo-4-phenyl-3,4-dihydro-1H-pyrimidine-5-carboxylate (PubChem CID 96529974) has the molecular formula C22H30N4O4 and a molecular weight of 414.51 g/mol. Its IUPAC name is ethyl (4S)-6-[[(2R)-2-butyl-3-oxopiperazin-1-yl]methyl]-2-oxo-4-phenyl-3,4-dihydro-1H-pyrimidine-5-carboxylate.

Molecular Properties

• Compound Name: ethyl (4S)-6-[[(2R)-2-butyl-3-oxopiperazin-1-yl]methyl]-2-oxo-4-phenyl-3,4-dihydro-1H-pyrimidine-5-carboxylate
• PubChem CID: 96529974
• Molecular Formula: C22H30N4O4
• Molecular Weight: 414.51 g/mol
• Exact Mass: 414.23
• IUPAC Name: ethyl (4S)-6-[[(2R)-2-butyl-3-oxopiperazin-1-yl]methyl]-2-oxo-4-phenyl-3,4-dihydro-1H-pyrimidine-5-carboxylate
• SMILES: CCCC[C@@H]1C(=O)NCCN1CC1=C(C(=O)OCC)[C@H](c2ccccc2)NC(=O)N1
• InChI: InChI=1S/C22H30N4O4/c1-3-5-11-17-20(27)23-12-13-26(17)14-16-18(21(28)30-4-2)19(25-22(29)24-16)15-9-7-6-8-10-15/h6-10,17,19H,3-5,11-14H2,1-2H3,(H,23,27)(H2,24,25,29)/t17-,19+/m1/s1
• InChIKey: QCDJQIXFHILRHD-MJGOQNOKSA-N
• XLogP: 1.85
• TPSA: 99.77 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	414.51
LogP ≤ 5	1.85
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

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

The IUPAC name of ethyl (4S)-6-[[(2R)-2-butyl-3-oxopiperazin-1-yl]methyl]-2-oxo-4-phenyl-3,4-dihydro-1H-pyrimidine-5-carboxylate (CID 96529974) is ethyl (4S)-6-[[(2R)-2-butyl-3-oxopiperazin-1-yl]methyl]-2-oxo-4-phenyl-3,4-dihydro-1H-pyrimidine-5-carboxylate.

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

The canonical SMILES for ethyl (4S)-6-[[(2R)-2-butyl-3-oxopiperazin-1-yl]methyl]-2-oxo-4-phenyl-3,4-dihydro-1H-pyrimidine-5-carboxylate is CCCC[C@@H]1C(=O)NCCN1CC1=C(C(=O)OCC)[C@H](c2ccccc2)NC(=O)N1.

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

The InChIKey is QCDJQIXFHILRHD-MJGOQNOKSA-N. The full InChI is InChI=1S/C22H30N4O4/c1-3-5-11-17-20(27)23-12-13-26(17)14-16-18(21(28)30-4-2)19(25-22(29)24-16)15-9-7-6-8-10-15/h6-10,17,19H,3-5,11-14H2,1-2H3,(H,23,27)(H2,24,25,29)/t17-,19+/m1/s1.

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

ethyl (4S)-6-[[(2R)-2-butyl-3-oxopiperazin-1-yl]methyl]-2-oxo-4-phenyl-3,4-dihydro-1H-pyrimidine-5-carboxylate has a molecular weight of 414.51 g/mol, XLogP of 1.85, 8 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl (4S)-6-[[(2R)-2-butyl-3-oxopiperazin-1-yl]methyl]-2-oxo-4-phenyl-3,4-dihydro-1H-pyrimidine-5-carboxylate is sourced from PubChem (CID 96529974), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).