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

C23H30Cl2N4O4 — CID 42821689

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

ethyl 6-(3,4-dichlorophenyl)-3-ethyl-2-oxo-4-[(4-propanoylpiperazin-1-yl)methyl]-1,6-dihydropyrimidine-5-carboxylate (PubChem CID 42821689) has the molecular formula C23H30Cl2N4O4 and a molecular weight of 497.42 g/mol. Its IUPAC name is ethyl 6-(3,4-dichlorophenyl)-3-ethyl-2-oxo-4-[(4-propanoylpiperazin-1-yl)methyl]-1,6-dihydropyrimidine-5-carboxylate.

Molecular Properties

• Compound Name: ethyl 6-(3,4-dichlorophenyl)-3-ethyl-2-oxo-4-[(4-propanoylpiperazin-1-yl)methyl]-1,6-dihydropyrimidine-5-carboxylate
• PubChem CID: 42821689
• Molecular Formula: C23H30Cl2N4O4
• Molecular Weight: 497.42 g/mol
• Exact Mass: 496.16
• IUPAC Name: ethyl 6-(3,4-dichlorophenyl)-3-ethyl-2-oxo-4-[(4-propanoylpiperazin-1-yl)methyl]-1,6-dihydropyrimidine-5-carboxylate
• SMILES: CCOC(=O)C1=C(CN2CCN(C(=O)CC)CC2)N(CC)C(=O)NC1c1ccc(Cl)c(Cl)c1
• InChI: InChI=1S/C23H30Cl2N4O4/c1-4-19(30)28-11-9-27(10-12-28)14-18-20(22(31)33-6-3)21(26-23(32)29(18)5-2)15-7-8-16(24)17(25)13-15/h7-8,13,21H,4-6,9-12,14H2,1-3H3,(H,26,32)
• InChIKey: KIIKVBKQHDFVHF-UHFFFAOYSA-N
• XLogP: 3.45
• TPSA: 82.19 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	497.42
LogP ≤ 5	3.45
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

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

The IUPAC name of ethyl 6-(3,4-dichlorophenyl)-3-ethyl-2-oxo-4-[(4-propanoylpiperazin-1-yl)methyl]-1,6-dihydropyrimidine-5-carboxylate (CID 42821689) is ethyl 6-(3,4-dichlorophenyl)-3-ethyl-2-oxo-4-[(4-propanoylpiperazin-1-yl)methyl]-1,6-dihydropyrimidine-5-carboxylate.

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

The canonical SMILES for ethyl 6-(3,4-dichlorophenyl)-3-ethyl-2-oxo-4-[(4-propanoylpiperazin-1-yl)methyl]-1,6-dihydropyrimidine-5-carboxylate is CCOC(=O)C1=C(CN2CCN(C(=O)CC)CC2)N(CC)C(=O)NC1c1ccc(Cl)c(Cl)c1.

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

The InChIKey is KIIKVBKQHDFVHF-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H30Cl2N4O4/c1-4-19(30)28-11-9-27(10-12-28)14-18-20(22(31)33-6-3)21(26-23(32)29(18)5-2)15-7-8-16(24)17(25)13-15/h7-8,13,21H,4-6,9-12,14H2,1-3H3,(H,26,32).

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

ethyl 6-(3,4-dichlorophenyl)-3-ethyl-2-oxo-4-[(4-propanoylpiperazin-1-yl)methyl]-1,6-dihydropyrimidine-5-carboxylate has a molecular weight of 497.42 g/mol, XLogP of 3.45, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 6-(3,4-dichlorophenyl)-3-ethyl-2-oxo-4-[(4-propanoylpiperazin-1-yl)methyl]-1,6-dihydropyrimidine-5-carboxylate is sourced from PubChem (CID 42821689), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).