ethyl 2-oxo-6-[(3-oxo-2-propan-2-ylpiperazin-1-yl)methyl]-4-phenyl-3,4-dihydro-1H-pyrimidine-5-carboxylate

C21H28N4O4 — CID 56539370

About ethyl 2-oxo-6-[(3-oxo-2-propan-2-ylpiperazin-1-yl)methyl]-4-phenyl-3,4-dihydro-1H-pyrimidine-5-carboxylate

ethyl 2-oxo-6-[(3-oxo-2-propan-2-ylpiperazin-1-yl)methyl]-4-phenyl-3,4-dihydro-1H-pyrimidine-5-carboxylate (PubChem CID 56539370) has the molecular formula C21H28N4O4 and a molecular weight of 400.48 g/mol. Its IUPAC name is ethyl 2-oxo-6-[(3-oxo-2-propan-2-ylpiperazin-1-yl)methyl]-4-phenyl-3,4-dihydro-1H-pyrimidine-5-carboxylate.

Molecular Properties

• Compound Name: ethyl 2-oxo-6-[(3-oxo-2-propan-2-ylpiperazin-1-yl)methyl]-4-phenyl-3,4-dihydro-1H-pyrimidine-5-carboxylate
• PubChem CID: 56539370
• Molecular Formula: C21H28N4O4
• Molecular Weight: 400.48 g/mol
• Exact Mass: 400.21
• IUPAC Name: ethyl 2-oxo-6-[(3-oxo-2-propan-2-ylpiperazin-1-yl)methyl]-4-phenyl-3,4-dihydro-1H-pyrimidine-5-carboxylate
• SMILES: CCOC(=O)C1=C(CN2CCNC(=O)C2C(C)C)NC(=O)NC1c1ccccc1
• InChI: InChI=1S/C21H28N4O4/c1-4-29-20(27)16-15(12-25-11-10-22-19(26)18(25)13(2)3)23-21(28)24-17(16)14-8-6-5-7-9-14/h5-9,13,17-18H,4,10-12H2,1-3H3,(H,22,26)(H2,23,24,28)
• InChIKey: PABLBMPYDJMFFC-UHFFFAOYSA-N
• XLogP: 1.31
• TPSA: 99.77 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	400.48
LogP ≤ 5	1.31
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

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

The IUPAC name of ethyl 2-oxo-6-[(3-oxo-2-propan-2-ylpiperazin-1-yl)methyl]-4-phenyl-3,4-dihydro-1H-pyrimidine-5-carboxylate (CID 56539370) is ethyl 2-oxo-6-[(3-oxo-2-propan-2-ylpiperazin-1-yl)methyl]-4-phenyl-3,4-dihydro-1H-pyrimidine-5-carboxylate.

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

The canonical SMILES for ethyl 2-oxo-6-[(3-oxo-2-propan-2-ylpiperazin-1-yl)methyl]-4-phenyl-3,4-dihydro-1H-pyrimidine-5-carboxylate is CCOC(=O)C1=C(CN2CCNC(=O)C2C(C)C)NC(=O)NC1c1ccccc1.

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

The InChIKey is PABLBMPYDJMFFC-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H28N4O4/c1-4-29-20(27)16-15(12-25-11-10-22-19(26)18(25)13(2)3)23-21(28)24-17(16)14-8-6-5-7-9-14/h5-9,13,17-18H,4,10-12H2,1-3H3,(H,22,26)(H2,23,24,28).

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

ethyl 2-oxo-6-[(3-oxo-2-propan-2-ylpiperazin-1-yl)methyl]-4-phenyl-3,4-dihydro-1H-pyrimidine-5-carboxylate has a molecular weight of 400.48 g/mol, XLogP of 1.31, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 2-oxo-6-[(3-oxo-2-propan-2-ylpiperazin-1-yl)methyl]-4-phenyl-3,4-dihydro-1H-pyrimidine-5-carboxylate is sourced from PubChem (CID 56539370), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).