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

C25H36N4O4 — CID 42822831

IUPACethyl 6-(2,4-dimethylphenyl)-3-methyl-4-[[4-(2-methylpropanoyl)piperazin-1-yl]methyl]-2-oxo-1,6-dihydropyrimidine-5-carboxylate
SMILESCCOC(=O)C1=C(CN2CCN(C(=O)C(C)C)CC2)N(C)C(=O)NC1c1ccc(C)cc1C
InChIInChI=1S/C25H36N4O4/c1-7-33-24(31)21-20(15-28-10-12-29(13-11-28)23(30)16(2)3)27(6)25(32)26-22(21)19-9-8-17(4)14-18(19)5/h8-9,14,16,22H,7,10-13,15H2,1-6H3,(H,26,32)
InChIKeyNBFFDBCPJOFRTM-UHFFFAOYSA-N
MW456.59 g/mol
LogP2.62
Rot. Bonds6

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

ethyl 6-(2,4-dimethylphenyl)-3-methyl-4-[[4-(2-methylpropanoyl)piperazin-1-yl]methyl]-2-oxo-1,6-dihydropyrimidine-5-carboxylate (PubChem CID 42822831) has the molecular formula C25H36N4O4 and a molecular weight of 456.59 g/mol. Its IUPAC name is ethyl 6-(2,4-dimethylphenyl)-3-methyl-4-[[4-(2-methylpropanoyl)piperazin-1-yl]methyl]-2-oxo-1,6-dihydropyrimidine-5-carboxylate.

Molecular Properties

Compound Nameethyl 6-(2,4-dimethylphenyl)-3-methyl-4-[[4-(2-methylpropanoyl)piperazin-1-yl]methyl]-2-oxo-1,6-dihydropyrimidine-5-carboxylate
PubChem CID42822831
Molecular FormulaC25H36N4O4
Molecular Weight456.59 g/mol
Exact Mass456.27
IUPAC Nameethyl 6-(2,4-dimethylphenyl)-3-methyl-4-[[4-(2-methylpropanoyl)piperazin-1-yl]methyl]-2-oxo-1,6-dihydropyrimidine-5-carboxylate
SMILESCCOC(=O)C1=C(CN2CCN(C(=O)C(C)C)CC2)N(C)C(=O)NC1c1ccc(C)cc1C
InChIInChI=1S/C25H36N4O4/c1-7-33-24(31)21-20(15-28-10-12-29(13-11-28)23(30)16(2)3)27(6)25(32)26-22(21)19-9-8-17(4)14-18(19)5/h8-9,14,16,22H,7,10-13,15H2,1-6H3,(H,26,32)
InChIKeyNBFFDBCPJOFRTM-UHFFFAOYSA-N
XLogP2.62
TPSA82.19 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500456.59
LogP ≤ 52.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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

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Related Compounds

ethyl 6-(2,4-dimethylphenyl)-3-ethyl-4-[[4-(2-methylpropanoyl)-1,4-diazepan-1-yl]methyl]-2-oxo-1,6-dihydropyrimidine-5-carboxylate
CID 42822817
ethyl 6-(2,4-dimethylphenyl)-4-[[4-(furan-2-carbonyl)-1,4-diazepan-1-yl]methyl]-3-methyl-2-oxo-1,6-dihydropyrimidine-5-carboxylate
CID 42822842
ethyl (6R)-6-(2,5-dimethylphenyl)-4-[[4-(ethylcarbamoyl)-1,4-diazepan-1-yl]methyl]-3-methyl-2-oxo-1,6-dihydropyrimidine-5-carboxylate
CID 93142224
ethyl (6R)-4-[[4-(cyclobutanecarbonyl)-1,4-diazepan-1-yl]methyl]-6-(2,5-dimethylphenyl)-3-methyl-2-oxo-1,6-dihydropyrimidine-5-carboxylate
CID 93142122
ethyl (6S)-4-[[4-(cyclopentanecarbonyl)piperazin-1-yl]methyl]-6-(2,4-dimethylphenyl)-3-ethyl-2-oxo-1,6-dihydropyrimidine-5-carboxylate
CID 93142144
ethyl (6S)-4-[[4-(cyclopropanecarbonyl)piperazin-1-yl]methyl]-3-methyl-6-(3-methylphenyl)-2-oxo-1,6-dihydropyrimidine-5-carboxylate
CID 93139627
ethyl (6R)-4-[(4-ethylpiperazin-1-yl)methyl]-3-methyl-6-(3-methylphenyl)-2-oxo-1,6-dihydropyrimidine-5-carboxylate
CID 93139242
ethyl 4-[[4-(cyclopentanecarbonyl)-1,4-diazepan-1-yl]methyl]-6-(2,4-dimethylphenyl)-3-ethyl-2-oxo-1,6-dihydropyrimidine-5-carboxylate
CID 42822825
ethyl 6-(2,5-dimethoxyphenyl)-3-ethyl-4-[[4-(2-methylpropanoyl)piperazin-1-yl]methyl]-2-oxo-1,6-dihydropyrimidine-5-carboxylate
CID 42823344
ethyl (6R)-6-(2,4-dichlorophenyl)-3-methyl-4-[(4-methylpiperazin-1-yl)methyl]-2-oxo-1,6-dihydropyrimidine-5-carboxylate
CID 93138914
ethyl 4-[[4-(cyclopropanecarbonyl)-1,4-diazepan-1-yl]methyl]-3-methyl-6-(3-methylphenyl)-2-oxo-1,6-dihydropyrimidine-5-carboxylate
CID 42822445
ethyl 4-[[4-(4-chlorobenzoyl)piperazin-1-yl]methyl]-3-methyl-6-(2-methylphenyl)-2-oxo-1,6-dihydropyrimidine-5-carboxylate
CID 42821985

Frequently Asked Questions

What is the IUPAC name of ethyl 6-(2,4-dimethylphenyl)-3-methyl-4-[[4-(2-methylpropanoyl)piperazin-1-yl]methyl]-2-oxo-1,6-dihydropyrimidine-5-carboxylate?
The IUPAC name of ethyl 6-(2,4-dimethylphenyl)-3-methyl-4-[[4-(2-methylpropanoyl)piperazin-1-yl]methyl]-2-oxo-1,6-dihydropyrimidine-5-carboxylate (CID 42822831) is ethyl 6-(2,4-dimethylphenyl)-3-methyl-4-[[4-(2-methylpropanoyl)piperazin-1-yl]methyl]-2-oxo-1,6-dihydropyrimidine-5-carboxylate.
What is the SMILES notation for ethyl 6-(2,4-dimethylphenyl)-3-methyl-4-[[4-(2-methylpropanoyl)piperazin-1-yl]methyl]-2-oxo-1,6-dihydropyrimidine-5-carboxylate?
The canonical SMILES for ethyl 6-(2,4-dimethylphenyl)-3-methyl-4-[[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)CC2)N(C)C(=O)NC1c1ccc(C)cc1C.
What is the InChIKey of ethyl 6-(2,4-dimethylphenyl)-3-methyl-4-[[4-(2-methylpropanoyl)piperazin-1-yl]methyl]-2-oxo-1,6-dihydropyrimidine-5-carboxylate?
The InChIKey is NBFFDBCPJOFRTM-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H36N4O4/c1-7-33-24(31)21-20(15-28-10-12-29(13-11-28)23(30)16(2)3)27(6)25(32)26-22(21)19-9-8-17(4)14-18(19)5/h8-9,14,16,22H,7,10-13,15H2,1-6H3,(H,26,32).
What are the key properties of ethyl 6-(2,4-dimethylphenyl)-3-methyl-4-[[4-(2-methylpropanoyl)piperazin-1-yl]methyl]-2-oxo-1,6-dihydropyrimidine-5-carboxylate?
ethyl 6-(2,4-dimethylphenyl)-3-methyl-4-[[4-(2-methylpropanoyl)piperazin-1-yl]methyl]-2-oxo-1,6-dihydropyrimidine-5-carboxylate has a molecular weight of 456.59 g/mol, XLogP of 2.62, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 6-(2,4-dimethylphenyl)-3-methyl-4-[[4-(2-methylpropanoyl)piperazin-1-yl]methyl]-2-oxo-1,6-dihydropyrimidine-5-carboxylate is sourced from PubChem (CID 42822831), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).