ethyl (6S)-4-[[4-(4-chlorobenzoyl)piperazin-1-yl]methyl]-3-ethyl-6-(3-fluorophenyl)-2-oxo-1,6-dihydropyrimidine-5-carboxylate

C27H30ClFN4O4 — CID 93139595

IUPACethyl (6S)-4-[[4-(4-chlorobenzoyl)piperazin-1-yl]methyl]-3-ethyl-6-(3-fluorophenyl)-2-oxo-1,6-dihydropyrimidine-5-carboxylate
SMILESCCOC(=O)C1=C(CN2CCN(C(=O)c3ccc(Cl)cc3)CC2)N(CC)C(=O)N[C@H]1c1cccc(F)c1
InChIInChI=1S/C27H30ClFN4O4/c1-3-33-22(17-31-12-14-32(15-13-31)25(34)18-8-10-20(28)11-9-18)23(26(35)37-4-2)24(30-27(33)36)19-6-5-7-21(29)16-19/h5-11,16,24H,3-4,12-15,17H2,1-2H3,(H,30,36)/t24-/m0/s1
InChIKeyMJJZRYCRFHHMAS-DEOSSOPVSA-N
MW529.01 g/mol
LogP3.84
Rot. Bonds7

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

ethyl (6S)-4-[[4-(4-chlorobenzoyl)piperazin-1-yl]methyl]-3-ethyl-6-(3-fluorophenyl)-2-oxo-1,6-dihydropyrimidine-5-carboxylate (PubChem CID 93139595) has the molecular formula C27H30ClFN4O4 and a molecular weight of 529.01 g/mol. Its IUPAC name is ethyl (6S)-4-[[4-(4-chlorobenzoyl)piperazin-1-yl]methyl]-3-ethyl-6-(3-fluorophenyl)-2-oxo-1,6-dihydropyrimidine-5-carboxylate.

Molecular Properties

Compound Nameethyl (6S)-4-[[4-(4-chlorobenzoyl)piperazin-1-yl]methyl]-3-ethyl-6-(3-fluorophenyl)-2-oxo-1,6-dihydropyrimidine-5-carboxylate
PubChem CID93139595
Molecular FormulaC27H30ClFN4O4
Molecular Weight529.01 g/mol
Exact Mass528.19
IUPAC Nameethyl (6S)-4-[[4-(4-chlorobenzoyl)piperazin-1-yl]methyl]-3-ethyl-6-(3-fluorophenyl)-2-oxo-1,6-dihydropyrimidine-5-carboxylate
SMILESCCOC(=O)C1=C(CN2CCN(C(=O)c3ccc(Cl)cc3)CC2)N(CC)C(=O)N[C@H]1c1cccc(F)c1
InChIInChI=1S/C27H30ClFN4O4/c1-3-33-22(17-31-12-14-32(15-13-31)25(34)18-8-10-20(28)11-9-18)23(26(35)37-4-2)24(30-27(33)36)19-6-5-7-21(29)16-19/h5-11,16,24H,3-4,12-15,17H2,1-2H3,(H,30,36)/t24-/m0/s1
InChIKeyMJJZRYCRFHHMAS-DEOSSOPVSA-N
XLogP3.84
TPSA82.19 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500529.01
LogP ≤ 53.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

ethyl 3-ethyl-6-(3-fluorophenyl)-4-[[4-(4-methylbenzoyl)-1,4-diazepan-1-yl]methyl]-2-oxo-1,6-dihydropyrimidine-5-carboxylate
CID 42823131
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 6-(3-chlorophenyl)-3-ethyl-4-[[4-(3-fluorobenzoyl)-1,4-diazepan-1-yl]methyl]-2-oxo-1,6-dihydropyrimidine-5-carboxylate
CID 42821788
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 4-[[4-(4-chlorobenzoyl)-1,4-diazepan-1-yl]methyl]-6-(3,4-dichlorophenyl)-3-ethyl-2-oxo-1,6-dihydropyrimidine-5-carboxylate
CID 46141427
ethyl (6S)-6-(3,5-dimethoxyphenyl)-3-ethyl-4-[[4-(4-fluorobenzoyl)piperazin-1-yl]methyl]-2-oxo-1,6-dihydropyrimidine-5-carboxylate
CID 98174418
ethyl 6-(4-chlorophenyl)-4-[[4-(3-fluorobenzoyl)piperazin-1-yl]methyl]-3-methyl-2-oxo-1,6-dihydropyrimidine-5-carboxylate
CID 42822066
ethyl 4-[[4-(4-chlorobenzoyl)-1,4-diazepan-1-yl]methyl]-6-(2,4-dimethylphenyl)-3-ethyl-2-oxo-1,6-dihydropyrimidine-5-carboxylate
CID 42822826
ethyl (6S)-3-ethyl-4-[[4-(4-fluorobenzoyl)piperazin-1-yl]methyl]-2-oxo-6-[4-(trifluoromethyl)phenyl]-1,6-dihydropyrimidine-5-carboxylate
CID 98292361
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-[[(3R)-4-(4-chlorobenzoyl)-3-methylpiperazin-1-yl]methyl]-3-ethyl-6-(3-methylphenyl)-2-oxo-1,6-dihydropyrimidine-5-carboxylate
CID 98292121
ethyl 3-ethyl-4-[[4-(3-fluorobenzoyl)-3-methylpiperazin-1-yl]methyl]-6-(3-fluorophenyl)-2-oxo-1,6-dihydropyrimidine-5-carboxylate
CID 42821937

Frequently Asked Questions

What is the IUPAC name of ethyl (6S)-4-[[4-(4-chlorobenzoyl)piperazin-1-yl]methyl]-3-ethyl-6-(3-fluorophenyl)-2-oxo-1,6-dihydropyrimidine-5-carboxylate?
The IUPAC name of ethyl (6S)-4-[[4-(4-chlorobenzoyl)piperazin-1-yl]methyl]-3-ethyl-6-(3-fluorophenyl)-2-oxo-1,6-dihydropyrimidine-5-carboxylate (CID 93139595) is ethyl (6S)-4-[[4-(4-chlorobenzoyl)piperazin-1-yl]methyl]-3-ethyl-6-(3-fluorophenyl)-2-oxo-1,6-dihydropyrimidine-5-carboxylate.
What is the SMILES notation for ethyl (6S)-4-[[4-(4-chlorobenzoyl)piperazin-1-yl]methyl]-3-ethyl-6-(3-fluorophenyl)-2-oxo-1,6-dihydropyrimidine-5-carboxylate?
The canonical SMILES for ethyl (6S)-4-[[4-(4-chlorobenzoyl)piperazin-1-yl]methyl]-3-ethyl-6-(3-fluorophenyl)-2-oxo-1,6-dihydropyrimidine-5-carboxylate is CCOC(=O)C1=C(CN2CCN(C(=O)c3ccc(Cl)cc3)CC2)N(CC)C(=O)N[C@H]1c1cccc(F)c1.
What is the InChIKey of ethyl (6S)-4-[[4-(4-chlorobenzoyl)piperazin-1-yl]methyl]-3-ethyl-6-(3-fluorophenyl)-2-oxo-1,6-dihydropyrimidine-5-carboxylate?
The InChIKey is MJJZRYCRFHHMAS-DEOSSOPVSA-N. The full InChI is InChI=1S/C27H30ClFN4O4/c1-3-33-22(17-31-12-14-32(15-13-31)25(34)18-8-10-20(28)11-9-18)23(26(35)37-4-2)24(30-27(33)36)19-6-5-7-21(29)16-19/h5-11,16,24H,3-4,12-15,17H2,1-2H3,(H,30,36)/t24-/m0/s1.
What are the key properties of ethyl (6S)-4-[[4-(4-chlorobenzoyl)piperazin-1-yl]methyl]-3-ethyl-6-(3-fluorophenyl)-2-oxo-1,6-dihydropyrimidine-5-carboxylate?
ethyl (6S)-4-[[4-(4-chlorobenzoyl)piperazin-1-yl]methyl]-3-ethyl-6-(3-fluorophenyl)-2-oxo-1,6-dihydropyrimidine-5-carboxylate has a molecular weight of 529.01 g/mol, XLogP of 3.84, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (6S)-4-[[4-(4-chlorobenzoyl)piperazin-1-yl]methyl]-3-ethyl-6-(3-fluorophenyl)-2-oxo-1,6-dihydropyrimidine-5-carboxylate is sourced from PubChem (CID 93139595), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).