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

C25H28N4O6 — CID 91064274

IUPAC6-methyl-3-[3-[methyl(3-phenylpropanoyl)amino]propyl]-4-(3-nitrophenyl)-2-oxo-4,5-dihydropyrimidine-5-carboxylic acid
SMILESCC1=NC(=O)N(CCCN(C)C(=O)CCc2ccccc2)C(c2cccc([N+](=O)[O-])c2)C1C(=O)O
InChIInChI=1S/C25H28N4O6/c1-17-22(24(31)32)23(19-10-6-11-20(16-19)29(34)35)28(25(33)26-17)15-7-14-27(2)21(30)13-12-18-8-4-3-5-9-18/h3-6,8-11,16,22-23H,7,12-15H2,1-2H3,(H,31,32)
InChIKeyBEDKRWXQAFUCLE-UHFFFAOYSA-N
MW480.52 g/mol
LogP3.71
Rot. Bonds10

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

6-methyl-3-[3-[methyl(3-phenylpropanoyl)amino]propyl]-4-(3-nitrophenyl)-2-oxo-4,5-dihydropyrimidine-5-carboxylic acid (PubChem CID 91064274) has the molecular formula C25H28N4O6 and a molecular weight of 480.52 g/mol. Its IUPAC name is 6-methyl-3-[3-[methyl(3-phenylpropanoyl)amino]propyl]-4-(3-nitrophenyl)-2-oxo-4,5-dihydropyrimidine-5-carboxylic acid.

Molecular Properties

Compound Name6-methyl-3-[3-[methyl(3-phenylpropanoyl)amino]propyl]-4-(3-nitrophenyl)-2-oxo-4,5-dihydropyrimidine-5-carboxylic acid
PubChem CID91064274
Molecular FormulaC25H28N4O6
Molecular Weight480.52 g/mol
Exact Mass480.20
IUPAC Name6-methyl-3-[3-[methyl(3-phenylpropanoyl)amino]propyl]-4-(3-nitrophenyl)-2-oxo-4,5-dihydropyrimidine-5-carboxylic acid
SMILESCC1=NC(=O)N(CCCN(C)C(=O)CCc2ccccc2)C(c2cccc([N+](=O)[O-])c2)C1C(=O)O
InChIInChI=1S/C25H28N4O6/c1-17-22(24(31)32)23(19-10-6-11-20(16-19)29(34)35)28(25(33)26-17)15-7-14-27(2)21(30)13-12-18-8-4-3-5-9-18/h3-6,8-11,16,22-23H,7,12-15H2,1-2H3,(H,31,32)
InChIKeyBEDKRWXQAFUCLE-UHFFFAOYSA-N
XLogP3.71
TPSA133.42 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500480.52
LogP ≤ 53.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

3-[3-[(2,2-diphenylacetyl)-methylamino]propyl]-6-methyl-4-(3-nitrophenyl)-2-oxo-4,5-dihydropyrimidine-5-carboxylic acid
CID 91133565
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-(2-phenylcyclopropanecarbonyl)amino]propyl]-4-(3-nitrophenyl)-2-oxo-4,5-dihydropyrimidine-5-carboxylic acid
CID 90751980
6-methyl-3-[3-[methyl-(4-methylphenyl)sulfonylamino]propyl]-4-(3-nitrophenyl)-2-oxo-4,5-dihydropyrimidine-5-carboxylic acid
CID 91522606
propan-2-yl 3-[3-[3-cyclopentylpropanoyl(methyl)amino]propyl]-6-methyl-4-(3-nitrophenyl)-2-oxo-4,5-dihydropyrimidine-5-carboxylate
CID 91050821
6-methyl-3-[3-[methyl-[3-(trifluoromethyl)phenyl]sulfonylamino]propyl]-4-(3-nitrophenyl)-2-oxo-4,5-dihydropyrimidine-5-carboxylic acid
CID 91409606
propan-2-yl 3-[3-[acetyl(benzyl)amino]propyl]-6-methyl-4-(3-nitrophenyl)-2-oxo-4,5-dihydropyrimidine-5-carboxylate
CID 91485831
propan-2-yl 3-[3-[benzenesulfonyl(methyl)amino]propyl]-6-methyl-4-(3-nitrophenyl)-2-oxo-4,5-dihydropyrimidine-5-carboxylate
CID 90894795
propan-2-yl 6-methyl-3-[3-[methyl(2-phenylbutanoyl)amino]propyl]-4-(3-nitrophenyl)-2-oxo-4,5-dihydropyrimidine-5-carboxylate
CID 91146619
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
3-[3-[(4-carboxyphenyl)sulfonylmethylamino]propyl]-6-methyl-4-(3-nitrophenyl)-2-oxo-4,5-dihydropyrimidine-5-carboxylic acid
CID 90940420
3-ethyl-6-methyl-4-(3-nitrophenyl)-2-sulfanylidene-4,5-dihydropyrimidine-5-carboxylic acid
CID 57041012

Frequently Asked Questions

What is the IUPAC name of 6-methyl-3-[3-[methyl(3-phenylpropanoyl)amino]propyl]-4-(3-nitrophenyl)-2-oxo-4,5-dihydropyrimidine-5-carboxylic acid?
The IUPAC name of 6-methyl-3-[3-[methyl(3-phenylpropanoyl)amino]propyl]-4-(3-nitrophenyl)-2-oxo-4,5-dihydropyrimidine-5-carboxylic acid (CID 91064274) is 6-methyl-3-[3-[methyl(3-phenylpropanoyl)amino]propyl]-4-(3-nitrophenyl)-2-oxo-4,5-dihydropyrimidine-5-carboxylic acid.
What is the SMILES notation for 6-methyl-3-[3-[methyl(3-phenylpropanoyl)amino]propyl]-4-(3-nitrophenyl)-2-oxo-4,5-dihydropyrimidine-5-carboxylic acid?
The canonical SMILES for 6-methyl-3-[3-[methyl(3-phenylpropanoyl)amino]propyl]-4-(3-nitrophenyl)-2-oxo-4,5-dihydropyrimidine-5-carboxylic acid is CC1=NC(=O)N(CCCN(C)C(=O)CCc2ccccc2)C(c2cccc([N+](=O)[O-])c2)C1C(=O)O.
What is the InChIKey of 6-methyl-3-[3-[methyl(3-phenylpropanoyl)amino]propyl]-4-(3-nitrophenyl)-2-oxo-4,5-dihydropyrimidine-5-carboxylic acid?
The InChIKey is BEDKRWXQAFUCLE-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H28N4O6/c1-17-22(24(31)32)23(19-10-6-11-20(16-19)29(34)35)28(25(33)26-17)15-7-14-27(2)21(30)13-12-18-8-4-3-5-9-18/h3-6,8-11,16,22-23H,7,12-15H2,1-2H3,(H,31,32).
What are the key properties of 6-methyl-3-[3-[methyl(3-phenylpropanoyl)amino]propyl]-4-(3-nitrophenyl)-2-oxo-4,5-dihydropyrimidine-5-carboxylic acid?
6-methyl-3-[3-[methyl(3-phenylpropanoyl)amino]propyl]-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, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-methyl-3-[3-[methyl(3-phenylpropanoyl)amino]propyl]-4-(3-nitrophenyl)-2-oxo-4,5-dihydropyrimidine-5-carboxylic acid is sourced from PubChem (CID 91064274), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).