ethyl 4-(3-chlorophenyl)-6-methyl-2-oxo-5-(3-phenylpropylcarbamoyl)-1,4-dihydropyrimidine-3-carboxylate

C24H26ClN3O4 — CID 20758924

IUPACethyl 4-(3-chlorophenyl)-6-methyl-2-oxo-5-(3-phenylpropylcarbamoyl)-1,4-dihydropyrimidine-3-carboxylate
SMILESCCOC(=O)N1C(=O)NC(C)=C(C(=O)NCCCc2ccccc2)C1c1cccc(Cl)c1
InChIInChI=1S/C24H26ClN3O4/c1-3-32-24(31)28-21(18-12-7-13-19(25)15-18)20(16(2)27-23(28)30)22(29)26-14-8-11-17-9-5-4-6-10-17/h4-7,9-10,12-13,15,21H,3,8,11,14H2,1-2H3,(H,26,29)(H,27,30)
InChIKeyXZEJEHXXCLPYQB-UHFFFAOYSA-N
MW455.94 g/mol
LogP4.59
Rot. Bonds7

About ethyl 4-(3-chlorophenyl)-6-methyl-2-oxo-5-(3-phenylpropylcarbamoyl)-1,4-dihydropyrimidine-3-carboxylate

ethyl 4-(3-chlorophenyl)-6-methyl-2-oxo-5-(3-phenylpropylcarbamoyl)-1,4-dihydropyrimidine-3-carboxylate (PubChem CID 20758924) has the molecular formula C24H26ClN3O4 and a molecular weight of 455.94 g/mol. Its IUPAC name is ethyl 4-(3-chlorophenyl)-6-methyl-2-oxo-5-(3-phenylpropylcarbamoyl)-1,4-dihydropyrimidine-3-carboxylate.

Molecular Properties

Compound Nameethyl 4-(3-chlorophenyl)-6-methyl-2-oxo-5-(3-phenylpropylcarbamoyl)-1,4-dihydropyrimidine-3-carboxylate
PubChem CID20758924
Molecular FormulaC24H26ClN3O4
Molecular Weight455.94 g/mol
Exact Mass455.16
IUPAC Nameethyl 4-(3-chlorophenyl)-6-methyl-2-oxo-5-(3-phenylpropylcarbamoyl)-1,4-dihydropyrimidine-3-carboxylate
SMILESCCOC(=O)N1C(=O)NC(C)=C(C(=O)NCCCc2ccccc2)C1c1cccc(Cl)c1
InChIInChI=1S/C24H26ClN3O4/c1-3-32-24(31)28-21(18-12-7-13-19(25)15-18)20(16(2)27-23(28)30)22(29)26-14-8-11-17-9-5-4-6-10-17/h4-7,9-10,12-13,15,21H,3,8,11,14H2,1-2H3,(H,26,29)(H,27,30)
InChIKeyXZEJEHXXCLPYQB-UHFFFAOYSA-N
XLogP4.59
TPSA87.74 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500455.94
LogP ≤ 54.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

ethyl 4-(3-chlorophenyl)-5-(3,3-diphenylpropylcarbamoyl)-6-methyl-2-oxo-1,4-dihydropyrimidine-3-carboxylate
CID 20758925
ethyl 2-[4-(3-chlorophenyl)-6-methyl-2-oxo-5-(2-pyridin-4-ylethylcarbamoyl)-1,4-dihydropyrimidin-3-yl]acetate
CID 20758920
benzyl 4-(3-chlorophenyl)-3-[2-(2-methoxyphenyl)ethylcarbamoyl]-6-methyl-2-oxo-1,4-dihydropyrimidine-5-carboxylate
CID 20758916
4-(3-chlorophenyl)-6-methyl-2-oxo-3-(2-pyridin-3-ylethylcarbamoyl)-1,4-dihydropyrimidine-5-carboxylic acid
CID 20758911
4-(3-chlorophenyl)-6-methyl-2-oxo-3-[3-[(4-phenoxybenzoyl)amino]propyl]-1,4-dihydropyrimidine-5-carboxylic acid
CID 21077762
4-(3-chlorophenyl)-3-[ethyl-(4-methoxyphenyl)carbamoyl]-6-methyl-2-oxo-1,4-dihydropyrimidine-5-carboxylic acid
CID 70116430
5-O-ethyl 3-O-methyl (4R)-6-methyl-4-(3-nitrophenyl)-2-oxo-1,4-dihydropyrimidine-3,5-dicarboxylate
CID 134852691
[2-oxo-2-(3-phenylpropylamino)ethyl] 3-chlorobenzoate
CID 2504142
propan-2-yl 4-(3-chlorophenyl)-6-methyl-3-[3-[methyl(3-phenylpropanoyl)amino]propyl]-2-oxo-1,4-dihydropyrimidine-5-carboxylate
CID 11785560
2-methoxyethyl (4S)-4-(3-chlorophenyl)-6-methyl-2-oxo-3,4-dihydro-1H-pyridine-5-carboxylate
CID 7297665
3-(4-benzhydrylpiperazine-1-carbonyl)-4-(3-chlorophenyl)-6-methyl-2-oxo-1,4-dihydropyrimidine-5-carboxylic acid
CID 22570164
4-(3-chlorophenyl)-6-methyl-3-[3-[methyl-(4-phenylmethoxybenzoyl)amino]propyl]-2-oxo-1,4-dihydropyrimidine-5-carboxylic acid
CID 21077757

Frequently Asked Questions

What is the IUPAC name of ethyl 4-(3-chlorophenyl)-6-methyl-2-oxo-5-(3-phenylpropylcarbamoyl)-1,4-dihydropyrimidine-3-carboxylate?
The IUPAC name of ethyl 4-(3-chlorophenyl)-6-methyl-2-oxo-5-(3-phenylpropylcarbamoyl)-1,4-dihydropyrimidine-3-carboxylate (CID 20758924) is ethyl 4-(3-chlorophenyl)-6-methyl-2-oxo-5-(3-phenylpropylcarbamoyl)-1,4-dihydropyrimidine-3-carboxylate.
What is the SMILES notation for ethyl 4-(3-chlorophenyl)-6-methyl-2-oxo-5-(3-phenylpropylcarbamoyl)-1,4-dihydropyrimidine-3-carboxylate?
The canonical SMILES for ethyl 4-(3-chlorophenyl)-6-methyl-2-oxo-5-(3-phenylpropylcarbamoyl)-1,4-dihydropyrimidine-3-carboxylate is CCOC(=O)N1C(=O)NC(C)=C(C(=O)NCCCc2ccccc2)C1c1cccc(Cl)c1.
What is the InChIKey of ethyl 4-(3-chlorophenyl)-6-methyl-2-oxo-5-(3-phenylpropylcarbamoyl)-1,4-dihydropyrimidine-3-carboxylate?
The InChIKey is XZEJEHXXCLPYQB-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H26ClN3O4/c1-3-32-24(31)28-21(18-12-7-13-19(25)15-18)20(16(2)27-23(28)30)22(29)26-14-8-11-17-9-5-4-6-10-17/h4-7,9-10,12-13,15,21H,3,8,11,14H2,1-2H3,(H,26,29)(H,27,30).
What are the key properties of ethyl 4-(3-chlorophenyl)-6-methyl-2-oxo-5-(3-phenylpropylcarbamoyl)-1,4-dihydropyrimidine-3-carboxylate?
ethyl 4-(3-chlorophenyl)-6-methyl-2-oxo-5-(3-phenylpropylcarbamoyl)-1,4-dihydropyrimidine-3-carboxylate has a molecular weight of 455.94 g/mol, XLogP of 4.59, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-(3-chlorophenyl)-6-methyl-2-oxo-5-(3-phenylpropylcarbamoyl)-1,4-dihydropyrimidine-3-carboxylate is sourced from PubChem (CID 20758924), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).