ethyl (6R)-4-[(4-benzylpiperazin-1-yl)methyl]-6-(2,4-dichlorophenyl)-3-ethyl-2-oxo-1,6-dihydropyrimidine-5-carboxylate

C27H32Cl2N4O3 — CID 93138899

About ethyl (6R)-4-[(4-benzylpiperazin-1-yl)methyl]-6-(2,4-dichlorophenyl)-3-ethyl-2-oxo-1,6-dihydropyrimidine-5-carboxylate

ethyl (6R)-4-[(4-benzylpiperazin-1-yl)methyl]-6-(2,4-dichlorophenyl)-3-ethyl-2-oxo-1,6-dihydropyrimidine-5-carboxylate (PubChem CID 93138899) has the molecular formula C27H32Cl2N4O3 and a molecular weight of 531.48 g/mol. Its IUPAC name is ethyl (6R)-4-[(4-benzylpiperazin-1-yl)methyl]-6-(2,4-dichlorophenyl)-3-ethyl-2-oxo-1,6-dihydropyrimidine-5-carboxylate.

Molecular Properties

• Compound Name: ethyl (6R)-4-[(4-benzylpiperazin-1-yl)methyl]-6-(2,4-dichlorophenyl)-3-ethyl-2-oxo-1,6-dihydropyrimidine-5-carboxylate
• PubChem CID: 93138899
• Molecular Formula: C27H32Cl2N4O3
• Molecular Weight: 531.48 g/mol
• Exact Mass: 530.19
• IUPAC Name: ethyl (6R)-4-[(4-benzylpiperazin-1-yl)methyl]-6-(2,4-dichlorophenyl)-3-ethyl-2-oxo-1,6-dihydropyrimidine-5-carboxylate
• SMILES: CCOC(=O)C1=C(CN2CCN(Cc3ccccc3)CC2)N(CC)C(=O)N[C@H]1c1ccc(Cl)cc1Cl
• InChI: InChI=1S/C27H32Cl2N4O3/c1-3-33-23(18-32-14-12-31(13-15-32)17-19-8-6-5-7-9-19)24(26(34)36-4-2)25(30-27(33)35)21-11-10-20(28)16-22(21)29/h5-11,16,25H,3-4,12-15,17-18H2,1-2H3,(H,30,35)/t25-/m0/s1
• InChIKey: VITCHQXAYQHJPE-VWLOTQADSA-N
• XLogP: 4.71
• TPSA: 65.12 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	531.48
LogP ≤ 5	4.71
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of ethyl (6R)-4-[(4-benzylpiperazin-1-yl)methyl]-6-(2,4-dichlorophenyl)-3-ethyl-2-oxo-1,6-dihydropyrimidine-5-carboxylate?

The IUPAC name of ethyl (6R)-4-[(4-benzylpiperazin-1-yl)methyl]-6-(2,4-dichlorophenyl)-3-ethyl-2-oxo-1,6-dihydropyrimidine-5-carboxylate (CID 93138899) is ethyl (6R)-4-[(4-benzylpiperazin-1-yl)methyl]-6-(2,4-dichlorophenyl)-3-ethyl-2-oxo-1,6-dihydropyrimidine-5-carboxylate.

What is the SMILES notation for ethyl (6R)-4-[(4-benzylpiperazin-1-yl)methyl]-6-(2,4-dichlorophenyl)-3-ethyl-2-oxo-1,6-dihydropyrimidine-5-carboxylate?

The canonical SMILES for ethyl (6R)-4-[(4-benzylpiperazin-1-yl)methyl]-6-(2,4-dichlorophenyl)-3-ethyl-2-oxo-1,6-dihydropyrimidine-5-carboxylate is CCOC(=O)C1=C(CN2CCN(Cc3ccccc3)CC2)N(CC)C(=O)N[C@H]1c1ccc(Cl)cc1Cl.

What is the InChIKey of ethyl (6R)-4-[(4-benzylpiperazin-1-yl)methyl]-6-(2,4-dichlorophenyl)-3-ethyl-2-oxo-1,6-dihydropyrimidine-5-carboxylate?

The InChIKey is VITCHQXAYQHJPE-VWLOTQADSA-N. The full InChI is InChI=1S/C27H32Cl2N4O3/c1-3-33-23(18-32-14-12-31(13-15-32)17-19-8-6-5-7-9-19)24(26(34)36-4-2)25(30-27(33)35)21-11-10-20(28)16-22(21)29/h5-11,16,25H,3-4,12-15,17-18H2,1-2H3,(H,30,35)/t25-/m0/s1.

What are the key properties of ethyl (6R)-4-[(4-benzylpiperazin-1-yl)methyl]-6-(2,4-dichlorophenyl)-3-ethyl-2-oxo-1,6-dihydropyrimidine-5-carboxylate?

ethyl (6R)-4-[(4-benzylpiperazin-1-yl)methyl]-6-(2,4-dichlorophenyl)-3-ethyl-2-oxo-1,6-dihydropyrimidine-5-carboxylate has a molecular weight of 531.48 g/mol, XLogP of 4.71, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl (6R)-4-[(4-benzylpiperazin-1-yl)methyl]-6-(2,4-dichlorophenyl)-3-ethyl-2-oxo-1,6-dihydropyrimidine-5-carboxylate is sourced from PubChem (CID 93138899), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).