3-[3-[[2-(2,3-dimethylphenyl)-2-oxoethyl]amino]propyl]-6-methyl-4-(3-nitrophenyl)-2-oxo-4,5-dihydropyrimidine-5-carboxylic acid

C25H28N4O6 — CID 91044627

IUPAC3-[3-[[2-(2,3-dimethylphenyl)-2-oxoethyl]amino]propyl]-6-methyl-4-(3-nitrophenyl)-2-oxo-4,5-dihydropyrimidine-5-carboxylic acid
SMILESCC1=NC(=O)N(CCCNCC(=O)c2cccc(C)c2C)C(c2cccc([N+](=O)[O-])c2)C1C(=O)O
InChIInChI=1S/C25H28N4O6/c1-15-7-4-10-20(16(15)2)21(30)14-26-11-6-12-28-23(18-8-5-9-19(13-18)29(34)35)22(24(31)32)17(3)27-25(28)33/h4-5,7-10,13,22-23,26H,6,11-12,14H2,1-3H3,(H,31,32)
InChIKeyWCLUQSNMZYDSPU-UHFFFAOYSA-N
MW480.52 g/mol
LogP3.71
Rot. Bonds10

About 3-[3-[[2-(2,3-dimethylphenyl)-2-oxoethyl]amino]propyl]-6-methyl-4-(3-nitrophenyl)-2-oxo-4,5-dihydropyrimidine-5-carboxylic acid

3-[3-[[2-(2,3-dimethylphenyl)-2-oxoethyl]amino]propyl]-6-methyl-4-(3-nitrophenyl)-2-oxo-4,5-dihydropyrimidine-5-carboxylic acid (PubChem CID 91044627) has the molecular formula C25H28N4O6 and a molecular weight of 480.52 g/mol. Its IUPAC name is 3-[3-[[2-(2,3-dimethylphenyl)-2-oxoethyl]amino]propyl]-6-methyl-4-(3-nitrophenyl)-2-oxo-4,5-dihydropyrimidine-5-carboxylic acid.

Molecular Properties

Compound Name3-[3-[[2-(2,3-dimethylphenyl)-2-oxoethyl]amino]propyl]-6-methyl-4-(3-nitrophenyl)-2-oxo-4,5-dihydropyrimidine-5-carboxylic acid
PubChem CID91044627
Molecular FormulaC25H28N4O6
Molecular Weight480.52 g/mol
Exact Mass480.20
IUPAC Name3-[3-[[2-(2,3-dimethylphenyl)-2-oxoethyl]amino]propyl]-6-methyl-4-(3-nitrophenyl)-2-oxo-4,5-dihydropyrimidine-5-carboxylic acid
SMILESCC1=NC(=O)N(CCCNCC(=O)c2cccc(C)c2C)C(c2cccc([N+](=O)[O-])c2)C1C(=O)O
InChIInChI=1S/C25H28N4O6/c1-15-7-4-10-20(16(15)2)21(30)14-26-11-6-12-28-23(18-8-5-9-19(13-18)29(34)35)22(24(31)32)17(3)27-25(28)33/h4-5,7-10,13,22-23,26H,6,11-12,14H2,1-3H3,(H,31,32)
InChIKeyWCLUQSNMZYDSPU-UHFFFAOYSA-N
XLogP3.71
TPSA142.21 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500480.52
LogP ≤ 53.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

3-[3-[(4-carboxyphenyl)sulfonylmethylamino]propyl]-6-methyl-4-(3-nitrophenyl)-2-oxo-4,5-dihydropyrimidine-5-carboxylic acid
CID 90940420
3-[3-[(4-methoxyphenyl)sulfonylmethylamino]propyl]-6-methyl-4-(3-nitrophenyl)-2-oxo-4,5-dihydropyrimidine-5-carboxylic acid
CID 91252488
3-[3-[[2-[1-(4-chlorophenyl)cyclopentyl]-2-oxoethyl]amino]propyl]-6-methyl-4-(3-nitrophenyl)-2-oxo-4,5-dihydropyrimidine-5-carboxylic acid
CID 91452435
propan-2-yl 3-[3-[[2-(4-fluorophenyl)-2-oxoethyl]amino]propyl]-6-methyl-4-(3-nitrophenyl)-2-oxo-4,5-dihydropyrimidine-5-carboxylate
CID 91238099
propan-2-yl 3-[3-[[2-(4-ethylphenyl)-2-oxoethyl]amino]propyl]-6-methyl-4-(3-nitrophenyl)-2-oxo-4,5-dihydropyrimidine-5-carboxylate
CID 91134493
propan-2-yl 3-[3-[[2-(3-fluorophenyl)-2-oxoethyl]amino]propyl]-6-methyl-4-(3-nitrophenyl)-2-oxo-4,5-dihydropyrimidine-5-carboxylate
CID 91101321
3-[3-[(2,2-diphenylacetyl)-methylamino]propyl]-6-methyl-4-(3-nitrophenyl)-2-oxo-4,5-dihydropyrimidine-5-carboxylic acid
CID 91133565
6-methyl-3-[3-[methyl-(4-methylphenyl)sulfonylamino]propyl]-4-(3-nitrophenyl)-2-oxo-4,5-dihydropyrimidine-5-carboxylic acid
CID 91522606
3-[3-[acetyl(benzyl)amino]propyl]-6-methyl-4-(3-nitrophenyl)-2-oxo-4,5-dihydropyrimidine-5-carboxylic acid
CID 91568547
6-methyl-3-[3-[methyl(3-phenylpropanoyl)amino]propyl]-4-(3-nitrophenyl)-2-oxo-4,5-dihydropyrimidine-5-carboxylic acid
CID 91064274
6-methyl-3-[3-[methyl-(2-phenylcyclopropanecarbonyl)amino]propyl]-4-(3-nitrophenyl)-2-oxo-4,5-dihydropyrimidine-5-carboxylic acid
CID 90751980
6-methyl-3-[3-[methyl-[3-(trifluoromethyl)phenyl]sulfonylamino]propyl]-4-(3-nitrophenyl)-2-oxo-4,5-dihydropyrimidine-5-carboxylic acid
CID 91409606

Frequently Asked Questions

What is the IUPAC name of 3-[3-[[2-(2,3-dimethylphenyl)-2-oxoethyl]amino]propyl]-6-methyl-4-(3-nitrophenyl)-2-oxo-4,5-dihydropyrimidine-5-carboxylic acid?
The IUPAC name of 3-[3-[[2-(2,3-dimethylphenyl)-2-oxoethyl]amino]propyl]-6-methyl-4-(3-nitrophenyl)-2-oxo-4,5-dihydropyrimidine-5-carboxylic acid (CID 91044627) is 3-[3-[[2-(2,3-dimethylphenyl)-2-oxoethyl]amino]propyl]-6-methyl-4-(3-nitrophenyl)-2-oxo-4,5-dihydropyrimidine-5-carboxylic acid.
What is the SMILES notation for 3-[3-[[2-(2,3-dimethylphenyl)-2-oxoethyl]amino]propyl]-6-methyl-4-(3-nitrophenyl)-2-oxo-4,5-dihydropyrimidine-5-carboxylic acid?
The canonical SMILES for 3-[3-[[2-(2,3-dimethylphenyl)-2-oxoethyl]amino]propyl]-6-methyl-4-(3-nitrophenyl)-2-oxo-4,5-dihydropyrimidine-5-carboxylic acid is CC1=NC(=O)N(CCCNCC(=O)c2cccc(C)c2C)C(c2cccc([N+](=O)[O-])c2)C1C(=O)O.
What is the InChIKey of 3-[3-[[2-(2,3-dimethylphenyl)-2-oxoethyl]amino]propyl]-6-methyl-4-(3-nitrophenyl)-2-oxo-4,5-dihydropyrimidine-5-carboxylic acid?
The InChIKey is WCLUQSNMZYDSPU-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H28N4O6/c1-15-7-4-10-20(16(15)2)21(30)14-26-11-6-12-28-23(18-8-5-9-19(13-18)29(34)35)22(24(31)32)17(3)27-25(28)33/h4-5,7-10,13,22-23,26H,6,11-12,14H2,1-3H3,(H,31,32).
What are the key properties of 3-[3-[[2-(2,3-dimethylphenyl)-2-oxoethyl]amino]propyl]-6-methyl-4-(3-nitrophenyl)-2-oxo-4,5-dihydropyrimidine-5-carboxylic acid?
3-[3-[[2-(2,3-dimethylphenyl)-2-oxoethyl]amino]propyl]-6-methyl-4-(3-nitrophenyl)-2-oxo-4,5-dihydropyrimidine-5-carboxylic acid has a molecular weight of 480.52 g/mol, XLogP of 3.71, 10 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-[[2-(2,3-dimethylphenyl)-2-oxoethyl]amino]propyl]-6-methyl-4-(3-nitrophenyl)-2-oxo-4,5-dihydropyrimidine-5-carboxylic acid is sourced from PubChem (CID 91044627), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).