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

C23H26ClN5O3 — CID 95181520

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

ethyl (4S)-4-(3-chlorophenyl)-2-oxo-6-[(4-pyridin-2-ylpiperazin-1-yl)methyl]-3,4-dihydro-1H-pyrimidine-5-carboxylate (PubChem CID 95181520) has the molecular formula C23H26ClN5O3 and a molecular weight of 455.95 g/mol. Its IUPAC name is ethyl (4S)-4-(3-chlorophenyl)-2-oxo-6-[(4-pyridin-2-ylpiperazin-1-yl)methyl]-3,4-dihydro-1H-pyrimidine-5-carboxylate.

Molecular Properties

• Compound Name: ethyl (4S)-4-(3-chlorophenyl)-2-oxo-6-[(4-pyridin-2-ylpiperazin-1-yl)methyl]-3,4-dihydro-1H-pyrimidine-5-carboxylate
• PubChem CID: 95181520
• Molecular Formula: C23H26ClN5O3
• Molecular Weight: 455.95 g/mol
• Exact Mass: 455.17
• IUPAC Name: ethyl (4S)-4-(3-chlorophenyl)-2-oxo-6-[(4-pyridin-2-ylpiperazin-1-yl)methyl]-3,4-dihydro-1H-pyrimidine-5-carboxylate
• SMILES: CCOC(=O)C1=C(CN2CCN(c3ccccn3)CC2)NC(=O)N[C@H]1c1cccc(Cl)c1
• InChI: InChI=1S/C23H26ClN5O3/c1-2-32-22(30)20-18(26-23(31)27-21(20)16-6-5-7-17(24)14-16)15-28-10-12-29(13-11-28)19-8-3-4-9-25-19/h3-9,14,21H,2,10-13,15H2,1H3,(H2,26,27,31)/t21-/m0/s1
• InChIKey: VKRODGRVSGZZTL-NRFANRHFSA-N
• XLogP: 2.73
• TPSA: 86.80 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	455.95
LogP ≤ 5	2.73
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

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

The IUPAC name of ethyl (4S)-4-(3-chlorophenyl)-2-oxo-6-[(4-pyridin-2-ylpiperazin-1-yl)methyl]-3,4-dihydro-1H-pyrimidine-5-carboxylate (CID 95181520) is ethyl (4S)-4-(3-chlorophenyl)-2-oxo-6-[(4-pyridin-2-ylpiperazin-1-yl)methyl]-3,4-dihydro-1H-pyrimidine-5-carboxylate.

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

The canonical SMILES for ethyl (4S)-4-(3-chlorophenyl)-2-oxo-6-[(4-pyridin-2-ylpiperazin-1-yl)methyl]-3,4-dihydro-1H-pyrimidine-5-carboxylate is CCOC(=O)C1=C(CN2CCN(c3ccccn3)CC2)NC(=O)N[C@H]1c1cccc(Cl)c1.

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

The InChIKey is VKRODGRVSGZZTL-NRFANRHFSA-N. The full InChI is InChI=1S/C23H26ClN5O3/c1-2-32-22(30)20-18(26-23(31)27-21(20)16-6-5-7-17(24)14-16)15-28-10-12-29(13-11-28)19-8-3-4-9-25-19/h3-9,14,21H,2,10-13,15H2,1H3,(H2,26,27,31)/t21-/m0/s1.

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

ethyl (4S)-4-(3-chlorophenyl)-2-oxo-6-[(4-pyridin-2-ylpiperazin-1-yl)methyl]-3,4-dihydro-1H-pyrimidine-5-carboxylate has a molecular weight of 455.95 g/mol, XLogP of 2.73, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl (4S)-4-(3-chlorophenyl)-2-oxo-6-[(4-pyridin-2-ylpiperazin-1-yl)methyl]-3,4-dihydro-1H-pyrimidine-5-carboxylate is sourced from PubChem (CID 95181520), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).