3-[3-[[2-(3-chlorophenyl)-2-oxoethyl]amino]propyl]-6-methyl-4-(3-nitrophenyl)-2-oxo-1,4-dihydropyrimidine-5-carboxylic acid

C23H23ClN4O6 — CID 21077704

IUPAC3-[3-[[2-(3-chlorophenyl)-2-oxoethyl]amino]propyl]-6-methyl-4-(3-nitrophenyl)-2-oxo-1,4-dihydropyrimidine-5-carboxylic acid
SMILESCC1=C(C(=O)O)C(c2cccc([N+](=O)[O-])c2)N(CCCNCC(=O)c2cccc(Cl)c2)C(=O)N1
InChIInChI=1S/C23H23ClN4O6/c1-14-20(22(30)31)21(16-6-3-8-18(12-16)28(33)34)27(23(32)26-14)10-4-9-25-13-19(29)15-5-2-7-17(24)11-15/h2-3,5-8,11-12,21,25H,4,9-10,13H2,1H3,(H,26,32)(H,30,31)
InChIKeyABTDBLPCDMUUIW-UHFFFAOYSA-N
MW486.91 g/mol
LogP3.54
Rot. Bonds10

About 3-[3-[[2-(3-chlorophenyl)-2-oxoethyl]amino]propyl]-6-methyl-4-(3-nitrophenyl)-2-oxo-1,4-dihydropyrimidine-5-carboxylic acid

3-[3-[[2-(3-chlorophenyl)-2-oxoethyl]amino]propyl]-6-methyl-4-(3-nitrophenyl)-2-oxo-1,4-dihydropyrimidine-5-carboxylic acid (PubChem CID 21077704) has the molecular formula C23H23ClN4O6 and a molecular weight of 486.91 g/mol. Its IUPAC name is 3-[3-[[2-(3-chlorophenyl)-2-oxoethyl]amino]propyl]-6-methyl-4-(3-nitrophenyl)-2-oxo-1,4-dihydropyrimidine-5-carboxylic acid.

Molecular Properties

Compound Name3-[3-[[2-(3-chlorophenyl)-2-oxoethyl]amino]propyl]-6-methyl-4-(3-nitrophenyl)-2-oxo-1,4-dihydropyrimidine-5-carboxylic acid
PubChem CID21077704
Molecular FormulaC23H23ClN4O6
Molecular Weight486.91 g/mol
Exact Mass486.13
IUPAC Name3-[3-[[2-(3-chlorophenyl)-2-oxoethyl]amino]propyl]-6-methyl-4-(3-nitrophenyl)-2-oxo-1,4-dihydropyrimidine-5-carboxylic acid
SMILESCC1=C(C(=O)O)C(c2cccc([N+](=O)[O-])c2)N(CCCNCC(=O)c2cccc(Cl)c2)C(=O)N1
InChIInChI=1S/C23H23ClN4O6/c1-14-20(22(30)31)21(16-6-3-8-18(12-16)28(33)34)27(23(32)26-14)10-4-9-25-13-19(29)15-5-2-7-17(24)11-15/h2-3,5-8,11-12,21,25H,4,9-10,13H2,1H3,(H,26,32)(H,30,31)
InChIKeyABTDBLPCDMUUIW-UHFFFAOYSA-N
XLogP3.54
TPSA141.88 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500486.91
LogP ≤ 53.54
H-Bond Donors ≤ 53
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

4-(3-chlorophenyl)-3-[3-[[2-[4-(4-fluorophenoxy)phenyl]-2-oxoethyl]amino]propyl]-6-methyl-2-oxo-1,4-dihydropyrimidine-5-carboxylic acid
CID 21077777
6-methyl-3-[3-[methyl-(2-methylphenyl)sulfonylamino]propyl]-4-(3-nitrophenyl)-2-oxo-1,4-dihydropyrimidine-5-carboxylic acid
CID 21077639
6-methyl-3-[3-[methyl-(2-thiophen-2-ylacetyl)amino]propyl]-4-(3-nitrophenyl)-2-oxo-1,4-dihydropyrimidine-5-carboxylic acid
CID 21077643
6-methyl-3-[3-[methyl(quinoxaline-2-carbonyl)amino]propyl]-4-(3-nitrophenyl)-2-oxo-1,4-dihydropyrimidine-5-carboxylic acid
CID 21077642
propan-2-yl 3-[3-[(4-chlorobenzoyl)-methylamino]propyl]-6-methyl-4-(3-nitrophenyl)-2-oxo-1,4-dihydropyrimidine-5-carboxylate
CID 11318519
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-(2,3-dimethylphenyl)-2-oxoethyl]amino]propyl]-6-methyl-4-(3-nitrophenyl)-2-oxo-4,5-dihydropyrimidine-5-carboxylic acid
CID 91044627
2-(3-hydroxypropylamino)-1-(3-nitrophenyl)ethanone
CID 82101589
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-[(2,2-diphenylacetyl)-methylamino]propyl]-6-methyl-4-(3-nitrophenyl)-2-oxo-1,4-dihydropyrimidine-5-carboxylate
CID 11250220
4-(3-chlorophenyl)-6-methyl-3-[3-[methyl-[4-(4-methylphenoxy)benzoyl]amino]propyl]-2-oxo-1,4-dihydropyrimidine-5-carboxylic acid
CID 21077752
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

Frequently Asked Questions

What is the IUPAC name of 3-[3-[[2-(3-chlorophenyl)-2-oxoethyl]amino]propyl]-6-methyl-4-(3-nitrophenyl)-2-oxo-1,4-dihydropyrimidine-5-carboxylic acid?
The IUPAC name of 3-[3-[[2-(3-chlorophenyl)-2-oxoethyl]amino]propyl]-6-methyl-4-(3-nitrophenyl)-2-oxo-1,4-dihydropyrimidine-5-carboxylic acid (CID 21077704) is 3-[3-[[2-(3-chlorophenyl)-2-oxoethyl]amino]propyl]-6-methyl-4-(3-nitrophenyl)-2-oxo-1,4-dihydropyrimidine-5-carboxylic acid.
What is the SMILES notation for 3-[3-[[2-(3-chlorophenyl)-2-oxoethyl]amino]propyl]-6-methyl-4-(3-nitrophenyl)-2-oxo-1,4-dihydropyrimidine-5-carboxylic acid?
The canonical SMILES for 3-[3-[[2-(3-chlorophenyl)-2-oxoethyl]amino]propyl]-6-methyl-4-(3-nitrophenyl)-2-oxo-1,4-dihydropyrimidine-5-carboxylic acid is CC1=C(C(=O)O)C(c2cccc([N+](=O)[O-])c2)N(CCCNCC(=O)c2cccc(Cl)c2)C(=O)N1.
What is the InChIKey of 3-[3-[[2-(3-chlorophenyl)-2-oxoethyl]amino]propyl]-6-methyl-4-(3-nitrophenyl)-2-oxo-1,4-dihydropyrimidine-5-carboxylic acid?
The InChIKey is ABTDBLPCDMUUIW-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23ClN4O6/c1-14-20(22(30)31)21(16-6-3-8-18(12-16)28(33)34)27(23(32)26-14)10-4-9-25-13-19(29)15-5-2-7-17(24)11-15/h2-3,5-8,11-12,21,25H,4,9-10,13H2,1H3,(H,26,32)(H,30,31).
What are the key properties of 3-[3-[[2-(3-chlorophenyl)-2-oxoethyl]amino]propyl]-6-methyl-4-(3-nitrophenyl)-2-oxo-1,4-dihydropyrimidine-5-carboxylic acid?
3-[3-[[2-(3-chlorophenyl)-2-oxoethyl]amino]propyl]-6-methyl-4-(3-nitrophenyl)-2-oxo-1,4-dihydropyrimidine-5-carboxylic acid has a molecular weight of 486.91 g/mol, XLogP of 3.54, 10 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-[[2-(3-chlorophenyl)-2-oxoethyl]amino]propyl]-6-methyl-4-(3-nitrophenyl)-2-oxo-1,4-dihydropyrimidine-5-carboxylic acid is sourced from PubChem (CID 21077704), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).