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

C22H24N4O6S — CID 21077643

IUPAC6-methyl-3-[3-[methyl-(2-thiophen-2-ylacetyl)amino]propyl]-4-(3-nitrophenyl)-2-oxo-1,4-dihydropyrimidine-5-carboxylic acid
SMILESCC1=C(C(=O)O)C(c2cccc([N+](=O)[O-])c2)N(CCCN(C)C(=O)Cc2cccs2)C(=O)N1
InChIInChI=1S/C22H24N4O6S/c1-14-19(21(28)29)20(15-6-3-7-16(12-15)26(31)32)25(22(30)23-14)10-5-9-24(2)18(27)13-17-8-4-11-33-17/h3-4,6-8,11-12,20H,5,9-10,13H2,1-2H3,(H,23,30)(H,28,29)
InChIKeyQGSLRUNIZOMJOX-UHFFFAOYSA-N
MW472.52 g/mol
LogP3.17
Rot. Bonds9

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

6-methyl-3-[3-[methyl-(2-thiophen-2-ylacetyl)amino]propyl]-4-(3-nitrophenyl)-2-oxo-1,4-dihydropyrimidine-5-carboxylic acid (PubChem CID 21077643) has the molecular formula C22H24N4O6S and a molecular weight of 472.52 g/mol. Its IUPAC name is 6-methyl-3-[3-[methyl-(2-thiophen-2-ylacetyl)amino]propyl]-4-(3-nitrophenyl)-2-oxo-1,4-dihydropyrimidine-5-carboxylic acid.

Molecular Properties

Compound Name6-methyl-3-[3-[methyl-(2-thiophen-2-ylacetyl)amino]propyl]-4-(3-nitrophenyl)-2-oxo-1,4-dihydropyrimidine-5-carboxylic acid
PubChem CID21077643
Molecular FormulaC22H24N4O6S
Molecular Weight472.52 g/mol
Exact Mass472.14
IUPAC Name6-methyl-3-[3-[methyl-(2-thiophen-2-ylacetyl)amino]propyl]-4-(3-nitrophenyl)-2-oxo-1,4-dihydropyrimidine-5-carboxylic acid
SMILESCC1=C(C(=O)O)C(c2cccc([N+](=O)[O-])c2)N(CCCN(C)C(=O)Cc2cccs2)C(=O)N1
InChIInChI=1S/C22H24N4O6S/c1-14-19(21(28)29)20(15-6-3-7-16(12-15)26(31)32)25(22(30)23-14)10-5-9-24(2)18(27)13-17-8-4-11-33-17/h3-4,6-8,11-12,20H,5,9-10,13H2,1-2H3,(H,23,30)(H,28,29)
InChIKeyQGSLRUNIZOMJOX-UHFFFAOYSA-N
XLogP3.17
TPSA133.09 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500472.52
LogP ≤ 53.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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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Frequently Asked Questions

What is the IUPAC name of 6-methyl-3-[3-[methyl-(2-thiophen-2-ylacetyl)amino]propyl]-4-(3-nitrophenyl)-2-oxo-1,4-dihydropyrimidine-5-carboxylic acid?
The IUPAC name of 6-methyl-3-[3-[methyl-(2-thiophen-2-ylacetyl)amino]propyl]-4-(3-nitrophenyl)-2-oxo-1,4-dihydropyrimidine-5-carboxylic acid (CID 21077643) is 6-methyl-3-[3-[methyl-(2-thiophen-2-ylacetyl)amino]propyl]-4-(3-nitrophenyl)-2-oxo-1,4-dihydropyrimidine-5-carboxylic acid.
What is the SMILES notation for 6-methyl-3-[3-[methyl-(2-thiophen-2-ylacetyl)amino]propyl]-4-(3-nitrophenyl)-2-oxo-1,4-dihydropyrimidine-5-carboxylic acid?
The canonical SMILES for 6-methyl-3-[3-[methyl-(2-thiophen-2-ylacetyl)amino]propyl]-4-(3-nitrophenyl)-2-oxo-1,4-dihydropyrimidine-5-carboxylic acid is CC1=C(C(=O)O)C(c2cccc([N+](=O)[O-])c2)N(CCCN(C)C(=O)Cc2cccs2)C(=O)N1.
What is the InChIKey of 6-methyl-3-[3-[methyl-(2-thiophen-2-ylacetyl)amino]propyl]-4-(3-nitrophenyl)-2-oxo-1,4-dihydropyrimidine-5-carboxylic acid?
The InChIKey is QGSLRUNIZOMJOX-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24N4O6S/c1-14-19(21(28)29)20(15-6-3-7-16(12-15)26(31)32)25(22(30)23-14)10-5-9-24(2)18(27)13-17-8-4-11-33-17/h3-4,6-8,11-12,20H,5,9-10,13H2,1-2H3,(H,23,30)(H,28,29).
What are the key properties of 6-methyl-3-[3-[methyl-(2-thiophen-2-ylacetyl)amino]propyl]-4-(3-nitrophenyl)-2-oxo-1,4-dihydropyrimidine-5-carboxylic acid?
6-methyl-3-[3-[methyl-(2-thiophen-2-ylacetyl)amino]propyl]-4-(3-nitrophenyl)-2-oxo-1,4-dihydropyrimidine-5-carboxylic acid has a molecular weight of 472.52 g/mol, XLogP of 3.17, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-methyl-3-[3-[methyl-(2-thiophen-2-ylacetyl)amino]propyl]-4-(3-nitrophenyl)-2-oxo-1,4-dihydropyrimidine-5-carboxylic acid is sourced from PubChem (CID 21077643), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).