ethyl 6-(4-chlorophenyl)-4-[[4-(3-methoxybenzoyl)piperazin-1-yl]methyl]-3-methyl-2-oxo-1,6-dihydropyrimidine-5-carboxylate

C27H31ClN4O5 — CID 42822068

IUPACethyl 6-(4-chlorophenyl)-4-[[4-(3-methoxybenzoyl)piperazin-1-yl]methyl]-3-methyl-2-oxo-1,6-dihydropyrimidine-5-carboxylate
SMILESCCOC(=O)C1=C(CN2CCN(C(=O)c3cccc(OC)c3)CC2)N(C)C(=O)NC1c1ccc(Cl)cc1
InChIInChI=1S/C27H31ClN4O5/c1-4-37-26(34)23-22(30(2)27(35)29-24(23)18-8-10-20(28)11-9-18)17-31-12-14-32(15-13-31)25(33)19-6-5-7-21(16-19)36-3/h5-11,16,24H,4,12-15,17H2,1-3H3,(H,29,35)
InChIKeyLKIFOCPCSXJPMT-UHFFFAOYSA-N
MW527.02 g/mol
LogP3.32
Rot. Bonds7

About ethyl 6-(4-chlorophenyl)-4-[[4-(3-methoxybenzoyl)piperazin-1-yl]methyl]-3-methyl-2-oxo-1,6-dihydropyrimidine-5-carboxylate

ethyl 6-(4-chlorophenyl)-4-[[4-(3-methoxybenzoyl)piperazin-1-yl]methyl]-3-methyl-2-oxo-1,6-dihydropyrimidine-5-carboxylate (PubChem CID 42822068) has the molecular formula C27H31ClN4O5 and a molecular weight of 527.02 g/mol. Its IUPAC name is ethyl 6-(4-chlorophenyl)-4-[[4-(3-methoxybenzoyl)piperazin-1-yl]methyl]-3-methyl-2-oxo-1,6-dihydropyrimidine-5-carboxylate.

Molecular Properties

Compound Nameethyl 6-(4-chlorophenyl)-4-[[4-(3-methoxybenzoyl)piperazin-1-yl]methyl]-3-methyl-2-oxo-1,6-dihydropyrimidine-5-carboxylate
PubChem CID42822068
Molecular FormulaC27H31ClN4O5
Molecular Weight527.02 g/mol
Exact Mass526.20
IUPAC Nameethyl 6-(4-chlorophenyl)-4-[[4-(3-methoxybenzoyl)piperazin-1-yl]methyl]-3-methyl-2-oxo-1,6-dihydropyrimidine-5-carboxylate
SMILESCCOC(=O)C1=C(CN2CCN(C(=O)c3cccc(OC)c3)CC2)N(C)C(=O)NC1c1ccc(Cl)cc1
InChIInChI=1S/C27H31ClN4O5/c1-4-37-26(34)23-22(30(2)27(35)29-24(23)18-8-10-20(28)11-9-18)17-31-12-14-32(15-13-31)25(33)19-6-5-7-21(16-19)36-3/h5-11,16,24H,4,12-15,17H2,1-3H3,(H,29,35)
InChIKeyLKIFOCPCSXJPMT-UHFFFAOYSA-N
XLogP3.32
TPSA91.42 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500527.02
LogP ≤ 53.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze ethyl 6-(4-chlorophenyl)-4-[[4-(3-methoxybenzoyl)piperazin-1-yl]methyl]-3-methyl-2-oxo-1,6-dihydropyrimidine-5-carboxylate with MolForge

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Related Compounds

ethyl 6-(4-chlorophenyl)-4-[[4-(3-fluorobenzoyl)piperazin-1-yl]methyl]-3-methyl-2-oxo-1,6-dihydropyrimidine-5-carboxylate
CID 42822066
ethyl (6R)-4-[[4-(3-methoxybenzoyl)piperazin-1-yl]methyl]-3-methyl-2-oxo-6-thiophen-3-yl-1,6-dihydropyrimidine-5-carboxylate
CID 93139570
ethyl (6S)-4-[[4-(4-chlorobenzoyl)piperazin-1-yl]methyl]-3-ethyl-6-(3-methoxyphenyl)-2-oxo-1,6-dihydropyrimidine-5-carboxylate
CID 98232397
ethyl 4-[[4-(4-chlorobenzoyl)-1,4-diazepan-1-yl]methyl]-3-methyl-6-(3-methylphenyl)-2-oxo-1,6-dihydropyrimidine-5-carboxylate
CID 42822446
ethyl (6R)-4-[[4-(4-methoxybenzoyl)piperazin-1-yl]methyl]-3-methyl-6-(3-methylphenyl)-2-oxo-1,6-dihydropyrimidine-5-carboxylate
CID 93139620
ethyl 6-(4-chlorophenyl)-3-methyl-2-oxo-4-[(4-propanoylpiperazin-1-yl)methyl]-1,6-dihydropyrimidine-5-carboxylate
CID 42822062
ethyl (6R)-3-ethyl-6-(3-fluorophenyl)-4-[[4-(3-methoxybenzoyl)piperazin-1-yl]methyl]-2-oxo-1,6-dihydropyrimidine-5-carboxylate
CID 93139598
ethyl 3-ethyl-4-[[4-(3-methoxybenzoyl)-1,4-diazepan-1-yl]methyl]-2-oxo-6-[4-(trifluoromethyl)phenyl]-1,6-dihydropyrimidine-5-carboxylate
CID 42823424
ethyl 6-(3-methoxyphenyl)-3-methyl-2-oxo-4-[(4-propanoyl-1,4-diazepan-1-yl)methyl]-1,6-dihydropyrimidine-5-carboxylate
CID 42822748
ethyl 4-[[4-(4-chlorobenzoyl)piperazin-1-yl]methyl]-3-methyl-6-(2-methylphenyl)-2-oxo-1,6-dihydropyrimidine-5-carboxylate
CID 42821985
ethyl 6-(4-fluorophenyl)-4-[[4-(3-methoxybenzoyl)-1,4-diazepan-1-yl]methyl]-2-oxo-3-prop-2-enyl-1,6-dihydropyrimidine-5-carboxylate
CID 42823573
ethyl (6R)-4-[[4-(3-fluorobenzoyl)piperazin-1-yl]methyl]-3-methyl-2-oxo-6-(3-phenoxyphenyl)-1,6-dihydropyrimidine-5-carboxylate
CID 98232266

Frequently Asked Questions

What is the IUPAC name of ethyl 6-(4-chlorophenyl)-4-[[4-(3-methoxybenzoyl)piperazin-1-yl]methyl]-3-methyl-2-oxo-1,6-dihydropyrimidine-5-carboxylate?
The IUPAC name of ethyl 6-(4-chlorophenyl)-4-[[4-(3-methoxybenzoyl)piperazin-1-yl]methyl]-3-methyl-2-oxo-1,6-dihydropyrimidine-5-carboxylate (CID 42822068) is ethyl 6-(4-chlorophenyl)-4-[[4-(3-methoxybenzoyl)piperazin-1-yl]methyl]-3-methyl-2-oxo-1,6-dihydropyrimidine-5-carboxylate.
What is the SMILES notation for ethyl 6-(4-chlorophenyl)-4-[[4-(3-methoxybenzoyl)piperazin-1-yl]methyl]-3-methyl-2-oxo-1,6-dihydropyrimidine-5-carboxylate?
The canonical SMILES for ethyl 6-(4-chlorophenyl)-4-[[4-(3-methoxybenzoyl)piperazin-1-yl]methyl]-3-methyl-2-oxo-1,6-dihydropyrimidine-5-carboxylate is CCOC(=O)C1=C(CN2CCN(C(=O)c3cccc(OC)c3)CC2)N(C)C(=O)NC1c1ccc(Cl)cc1.
What is the InChIKey of ethyl 6-(4-chlorophenyl)-4-[[4-(3-methoxybenzoyl)piperazin-1-yl]methyl]-3-methyl-2-oxo-1,6-dihydropyrimidine-5-carboxylate?
The InChIKey is LKIFOCPCSXJPMT-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H31ClN4O5/c1-4-37-26(34)23-22(30(2)27(35)29-24(23)18-8-10-20(28)11-9-18)17-31-12-14-32(15-13-31)25(33)19-6-5-7-21(16-19)36-3/h5-11,16,24H,4,12-15,17H2,1-3H3,(H,29,35).
What are the key properties of ethyl 6-(4-chlorophenyl)-4-[[4-(3-methoxybenzoyl)piperazin-1-yl]methyl]-3-methyl-2-oxo-1,6-dihydropyrimidine-5-carboxylate?
ethyl 6-(4-chlorophenyl)-4-[[4-(3-methoxybenzoyl)piperazin-1-yl]methyl]-3-methyl-2-oxo-1,6-dihydropyrimidine-5-carboxylate has a molecular weight of 527.02 g/mol, XLogP of 3.32, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 6-(4-chlorophenyl)-4-[[4-(3-methoxybenzoyl)piperazin-1-yl]methyl]-3-methyl-2-oxo-1,6-dihydropyrimidine-5-carboxylate is sourced from PubChem (CID 42822068), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).