benzyl 6-(2,4-dichlorophenyl)-3-(4-methoxy-4-oxobutyl)-4-methyl-2-oxo-1,6-dihydropyrimidine-5-carboxylate

C24H24Cl2N2O5 — CID 155515593

IUPACbenzyl 6-(2,4-dichlorophenyl)-3-(4-methoxy-4-oxobutyl)-4-methyl-2-oxo-1,6-dihydropyrimidine-5-carboxylate
SMILESCOC(=O)CCCN1C(=O)NC(c2ccc(Cl)cc2Cl)C(C(=O)OCc2ccccc2)=C1C
InChIInChI=1S/C24H24Cl2N2O5/c1-15-21(23(30)33-14-16-7-4-3-5-8-16)22(18-11-10-17(25)13-19(18)26)27-24(31)28(15)12-6-9-20(29)32-2/h3-5,7-8,10-11,13,22H,6,9,12,14H2,1-2H3,(H,27,31)
InChIKeyHQXQEKWMGOTKQB-UHFFFAOYSA-N
MW491.37 g/mol
LogP5.03
Rot. Bonds8

About benzyl 6-(2,4-dichlorophenyl)-3-(4-methoxy-4-oxobutyl)-4-methyl-2-oxo-1,6-dihydropyrimidine-5-carboxylate

benzyl 6-(2,4-dichlorophenyl)-3-(4-methoxy-4-oxobutyl)-4-methyl-2-oxo-1,6-dihydropyrimidine-5-carboxylate (PubChem CID 155515593) has the molecular formula C24H24Cl2N2O5 and a molecular weight of 491.37 g/mol. Its IUPAC name is benzyl 6-(2,4-dichlorophenyl)-3-(4-methoxy-4-oxobutyl)-4-methyl-2-oxo-1,6-dihydropyrimidine-5-carboxylate.

Molecular Properties

Compound Namebenzyl 6-(2,4-dichlorophenyl)-3-(4-methoxy-4-oxobutyl)-4-methyl-2-oxo-1,6-dihydropyrimidine-5-carboxylate
PubChem CID155515593
Molecular FormulaC24H24Cl2N2O5
Molecular Weight491.37 g/mol
Exact Mass490.11
IUPAC Namebenzyl 6-(2,4-dichlorophenyl)-3-(4-methoxy-4-oxobutyl)-4-methyl-2-oxo-1,6-dihydropyrimidine-5-carboxylate
SMILESCOC(=O)CCCN1C(=O)NC(c2ccc(Cl)cc2Cl)C(C(=O)OCc2ccccc2)=C1C
InChIInChI=1S/C24H24Cl2N2O5/c1-15-21(23(30)33-14-16-7-4-3-5-8-16)22(18-11-10-17(25)13-19(18)26)27-24(31)28(15)12-6-9-20(29)32-2/h3-5,7-8,10-11,13,22H,6,9,12,14H2,1-2H3,(H,27,31)
InChIKeyHQXQEKWMGOTKQB-UHFFFAOYSA-N
XLogP5.03
TPSA84.94 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500491.37
LogP ≤ 55.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze benzyl 6-(2,4-dichlorophenyl)-3-(4-methoxy-4-oxobutyl)-4-methyl-2-oxo-1,6-dihydropyrimidine-5-carboxylate with MolForge

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Launch Full Analysis

Related Compounds

4-[(6R)-6-(2,4-dichlorophenyl)-5-methoxycarbonyl-4-methyl-2-oxo-1,6-dihydropyrimidin-3-yl]butanoic acid
CID 8649691
benzyl 3-(4-methoxy-4-oxobutyl)-4-methyl-2-oxo-6-(4-phenylphenyl)-1,6-dihydropyrimidine-5-carboxylate
CID 23657768
4-[6-(2,3-dichlorophenyl)-4-methyl-2-oxo-5-phenylmethoxycarbonyl-1,6-dihydropyrimidin-3-yl]butanoic acid
CID 5461693
4-[6-(3-methoxyphenyl)-4-methyl-2-oxo-5-phenylmethoxycarbonyl-1,6-dihydropyrimidin-3-yl]butanoic acid
CID 5461596
methyl 6-(2,4-dichlorophenyl)-3-ethyl-4-methyl-2-oxo-1,6-dihydropyrimidine-5-carboxylate
CID 2966171
4-[6-(2-chlorophenyl)-5-ethoxycarbonyl-4-methyl-2-oxo-1,6-dihydropyrimidin-3-yl]butanoic acid
CID 5461531
4-[(6S)-6-(2,3-dichlorophenyl)-5-methoxycarbonyl-4-methyl-2-oxo-1,6-dihydropyrimidin-3-yl]butanoic acid
CID 8649709
methyl (6R)-6-(5-chloro-2-phenylmethoxyphenyl)-3-ethyl-4-methyl-2-oxo-1,6-dihydropyrimidine-5-carboxylate
CID 2221652
ethyl 6-(5-chloro-2-phenylmethoxyphenyl)-3-ethyl-4-methyl-2-oxo-1,6-dihydropyrimidine-5-carboxylate
CID 45037835
(4-methoxyphenyl)methyl 4-methyl-2-oxo-6-phenyl-3-(4-phenylbutyl)-1,6-dihydropyrimidine-5-carboxylate
CID 71552797
benzyl 6-(4-chlorophenyl)-3-[(4-methoxyphenyl)methyl]-4-methyl-2-oxo-1,6-dihydropyrimidine-5-carboxylate
CID 71768429
ethyl (6R)-4-[(4-benzylpiperazin-1-yl)methyl]-6-(2,4-dichlorophenyl)-3-ethyl-2-oxo-1,6-dihydropyrimidine-5-carboxylate
CID 93138899

Frequently Asked Questions

What is the IUPAC name of benzyl 6-(2,4-dichlorophenyl)-3-(4-methoxy-4-oxobutyl)-4-methyl-2-oxo-1,6-dihydropyrimidine-5-carboxylate?
The IUPAC name of benzyl 6-(2,4-dichlorophenyl)-3-(4-methoxy-4-oxobutyl)-4-methyl-2-oxo-1,6-dihydropyrimidine-5-carboxylate (CID 155515593) is benzyl 6-(2,4-dichlorophenyl)-3-(4-methoxy-4-oxobutyl)-4-methyl-2-oxo-1,6-dihydropyrimidine-5-carboxylate.
What is the SMILES notation for benzyl 6-(2,4-dichlorophenyl)-3-(4-methoxy-4-oxobutyl)-4-methyl-2-oxo-1,6-dihydropyrimidine-5-carboxylate?
The canonical SMILES for benzyl 6-(2,4-dichlorophenyl)-3-(4-methoxy-4-oxobutyl)-4-methyl-2-oxo-1,6-dihydropyrimidine-5-carboxylate is COC(=O)CCCN1C(=O)NC(c2ccc(Cl)cc2Cl)C(C(=O)OCc2ccccc2)=C1C.
What is the InChIKey of benzyl 6-(2,4-dichlorophenyl)-3-(4-methoxy-4-oxobutyl)-4-methyl-2-oxo-1,6-dihydropyrimidine-5-carboxylate?
The InChIKey is HQXQEKWMGOTKQB-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H24Cl2N2O5/c1-15-21(23(30)33-14-16-7-4-3-5-8-16)22(18-11-10-17(25)13-19(18)26)27-24(31)28(15)12-6-9-20(29)32-2/h3-5,7-8,10-11,13,22H,6,9,12,14H2,1-2H3,(H,27,31).
What are the key properties of benzyl 6-(2,4-dichlorophenyl)-3-(4-methoxy-4-oxobutyl)-4-methyl-2-oxo-1,6-dihydropyrimidine-5-carboxylate?
benzyl 6-(2,4-dichlorophenyl)-3-(4-methoxy-4-oxobutyl)-4-methyl-2-oxo-1,6-dihydropyrimidine-5-carboxylate has a molecular weight of 491.37 g/mol, XLogP of 5.03, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 6-(2,4-dichlorophenyl)-3-(4-methoxy-4-oxobutyl)-4-methyl-2-oxo-1,6-dihydropyrimidine-5-carboxylate is sourced from PubChem (CID 155515593), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).