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

C24H33ClN4O4 — CID 42821795

IUPACethyl 6-(3-chlorophenyl)-3-methyl-4-[[3-methyl-4-(2-methylpropanoyl)piperazin-1-yl]methyl]-2-oxo-1,6-dihydropyrimidine-5-carboxylate
SMILESCCOC(=O)C1=C(CN2CCN(C(=O)C(C)C)C(C)C2)N(C)C(=O)NC1c1cccc(Cl)c1
InChIInChI=1S/C24H33ClN4O4/c1-6-33-23(31)20-19(14-28-10-11-29(16(4)13-28)22(30)15(2)3)27(5)24(32)26-21(20)17-8-7-9-18(25)12-17/h7-9,12,15-16,21H,6,10-11,13-14H2,1-5H3,(H,26,32)
InChIKeyKXCLHVDNSLMGHD-UHFFFAOYSA-N
MW477.01 g/mol
LogP3.04
Rot. Bonds6

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

ethyl 6-(3-chlorophenyl)-3-methyl-4-[[3-methyl-4-(2-methylpropanoyl)piperazin-1-yl]methyl]-2-oxo-1,6-dihydropyrimidine-5-carboxylate (PubChem CID 42821795) has the molecular formula C24H33ClN4O4 and a molecular weight of 477.01 g/mol. Its IUPAC name is ethyl 6-(3-chlorophenyl)-3-methyl-4-[[3-methyl-4-(2-methylpropanoyl)piperazin-1-yl]methyl]-2-oxo-1,6-dihydropyrimidine-5-carboxylate.

Molecular Properties

Compound Nameethyl 6-(3-chlorophenyl)-3-methyl-4-[[3-methyl-4-(2-methylpropanoyl)piperazin-1-yl]methyl]-2-oxo-1,6-dihydropyrimidine-5-carboxylate
PubChem CID42821795
Molecular FormulaC24H33ClN4O4
Molecular Weight477.01 g/mol
Exact Mass476.22
IUPAC Nameethyl 6-(3-chlorophenyl)-3-methyl-4-[[3-methyl-4-(2-methylpropanoyl)piperazin-1-yl]methyl]-2-oxo-1,6-dihydropyrimidine-5-carboxylate
SMILESCCOC(=O)C1=C(CN2CCN(C(=O)C(C)C)C(C)C2)N(C)C(=O)NC1c1cccc(Cl)c1
InChIInChI=1S/C24H33ClN4O4/c1-6-33-23(31)20-19(14-28-10-11-29(16(4)13-28)22(30)15(2)3)27(5)24(32)26-21(20)17-8-7-9-18(25)12-17/h7-9,12,15-16,21H,6,10-11,13-14H2,1-5H3,(H,26,32)
InChIKeyKXCLHVDNSLMGHD-UHFFFAOYSA-N
XLogP3.04
TPSA82.19 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500477.01
LogP ≤ 53.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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

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Related Compounds

ethyl (6S)-6-(4-fluorophenyl)-3-methyl-4-[[(3R)-3-methyl-4-(2-methylpropanoyl)piperazin-1-yl]methyl]-2-oxo-1,6-dihydropyrimidine-5-carboxylate
CID 93139520
ethyl (6S)-3-methyl-6-(3-methylphenyl)-4-[[(3S)-3-methyl-4-(propan-2-ylcarbamoyl)piperazin-1-yl]methyl]-2-oxo-1,6-dihydropyrimidine-5-carboxylate
CID 129423382
ethyl (6S)-3-methyl-6-(3-methylphenyl)-4-[[(3R)-3-methyl-4-(propan-2-ylcarbamoyl)piperazin-1-yl]methyl]-2-oxo-1,6-dihydropyrimidine-5-carboxylate
CID 93141083
ethyl (6S)-3-methyl-4-[[(3S)-3-methyl-4-(propan-2-ylcarbamoyl)piperazin-1-yl]methyl]-2-oxo-6-phenyl-1,6-dihydropyrimidine-5-carboxylate
CID 129422575
ethyl (6S)-3-methyl-4-[[(3S)-3-methyl-4-(3-methylbutanoyl)piperazin-1-yl]methyl]-2-oxo-6-phenyl-1,6-dihydropyrimidine-5-carboxylate
CID 124775253
ethyl (6S)-4-[[(3R)-4-(4-chlorobenzoyl)-3-methylpiperazin-1-yl]methyl]-6-(3-fluorophenyl)-3-methyl-2-oxo-1,6-dihydropyrimidine-5-carboxylate
CID 93140275
ethyl (6S)-6-(3-fluorophenyl)-3-methyl-4-[[(3S)-3-methyl-4-propanoylpiperazin-1-yl]methyl]-2-oxo-1,6-dihydropyrimidine-5-carboxylate
CID 93140258
ethyl (6R)-6-(4-chlorophenyl)-4-[[(3R)-4-(cyclopropanecarbonyl)-3-methylpiperazin-1-yl]methyl]-3-methyl-2-oxo-1,6-dihydropyrimidine-5-carboxylate
CID 93140199
ethyl (6R)-6-(3-fluorophenyl)-4-[[(3R)-4-(2-methoxyacetyl)-3-methylpiperazin-1-yl]methyl]-3-methyl-2-oxo-1,6-dihydropyrimidine-5-carboxylate
CID 93140276
ethyl (6R)-6-(3-chlorophenyl)-4-[[(3S)-3-methyl-4-(propan-2-ylcarbamoyl)piperazin-1-yl]methyl]-2-oxo-3-prop-2-enyl-1,6-dihydropyrimidine-5-carboxylate
CID 99732024
ethyl (6R)-6-(2,4-dichlorophenyl)-4-[[(3S)-4-(ethylcarbamoyl)-3-methylpiperazin-1-yl]methyl]-3-methyl-2-oxo-1,6-dihydropyrimidine-5-carboxylate
CID 93142183
ethyl (6S)-6-(3-fluorophenyl)-3-methyl-4-[[(3R)-3-methyl-4-(4-methylbenzoyl)piperazin-1-yl]methyl]-2-oxo-1,6-dihydropyrimidine-5-carboxylate
CID 93140263

Frequently Asked Questions

What is the IUPAC name of ethyl 6-(3-chlorophenyl)-3-methyl-4-[[3-methyl-4-(2-methylpropanoyl)piperazin-1-yl]methyl]-2-oxo-1,6-dihydropyrimidine-5-carboxylate?
The IUPAC name of ethyl 6-(3-chlorophenyl)-3-methyl-4-[[3-methyl-4-(2-methylpropanoyl)piperazin-1-yl]methyl]-2-oxo-1,6-dihydropyrimidine-5-carboxylate (CID 42821795) is ethyl 6-(3-chlorophenyl)-3-methyl-4-[[3-methyl-4-(2-methylpropanoyl)piperazin-1-yl]methyl]-2-oxo-1,6-dihydropyrimidine-5-carboxylate.
What is the SMILES notation for ethyl 6-(3-chlorophenyl)-3-methyl-4-[[3-methyl-4-(2-methylpropanoyl)piperazin-1-yl]methyl]-2-oxo-1,6-dihydropyrimidine-5-carboxylate?
The canonical SMILES for ethyl 6-(3-chlorophenyl)-3-methyl-4-[[3-methyl-4-(2-methylpropanoyl)piperazin-1-yl]methyl]-2-oxo-1,6-dihydropyrimidine-5-carboxylate is CCOC(=O)C1=C(CN2CCN(C(=O)C(C)C)C(C)C2)N(C)C(=O)NC1c1cccc(Cl)c1.
What is the InChIKey of ethyl 6-(3-chlorophenyl)-3-methyl-4-[[3-methyl-4-(2-methylpropanoyl)piperazin-1-yl]methyl]-2-oxo-1,6-dihydropyrimidine-5-carboxylate?
The InChIKey is KXCLHVDNSLMGHD-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H33ClN4O4/c1-6-33-23(31)20-19(14-28-10-11-29(16(4)13-28)22(30)15(2)3)27(5)24(32)26-21(20)17-8-7-9-18(25)12-17/h7-9,12,15-16,21H,6,10-11,13-14H2,1-5H3,(H,26,32).
What are the key properties of ethyl 6-(3-chlorophenyl)-3-methyl-4-[[3-methyl-4-(2-methylpropanoyl)piperazin-1-yl]methyl]-2-oxo-1,6-dihydropyrimidine-5-carboxylate?
ethyl 6-(3-chlorophenyl)-3-methyl-4-[[3-methyl-4-(2-methylpropanoyl)piperazin-1-yl]methyl]-2-oxo-1,6-dihydropyrimidine-5-carboxylate has a molecular weight of 477.01 g/mol, XLogP of 3.04, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 6-(3-chlorophenyl)-3-methyl-4-[[3-methyl-4-(2-methylpropanoyl)piperazin-1-yl]methyl]-2-oxo-1,6-dihydropyrimidine-5-carboxylate is sourced from PubChem (CID 42821795), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).