4-[5-[[4-(dimethylamino)phenyl]methylidene]-4-ethoxycarbonyl-6-oxopyrimidin-2-yl]benzoic acid

C23H21N3O5 — CID 58966016

IUPAC4-[5-[[4-(dimethylamino)phenyl]methylidene]-4-ethoxycarbonyl-6-oxopyrimidin-2-yl]benzoic acid
SMILESCCOC(=O)C1=NC(c2ccc(C(=O)O)cc2)=NC(=O)C1=Cc1ccc(N(C)C)cc1
InChIInChI=1S/C23H21N3O5/c1-4-31-23(30)19-18(13-14-5-11-17(12-6-14)26(2)3)21(27)25-20(24-19)15-7-9-16(10-8-15)22(28)29/h5-13H,4H2,1-3H3,(H,28,29)
InChIKeyDSYQNFMNBQOAPH-UHFFFAOYSA-N
MW419.44 g/mol
LogP2.83
Rot. Bonds6

About 4-[5-[[4-(dimethylamino)phenyl]methylidene]-4-ethoxycarbonyl-6-oxopyrimidin-2-yl]benzoic acid

4-[5-[[4-(dimethylamino)phenyl]methylidene]-4-ethoxycarbonyl-6-oxopyrimidin-2-yl]benzoic acid (PubChem CID 58966016) has the molecular formula C23H21N3O5 and a molecular weight of 419.44 g/mol. Its IUPAC name is 4-[5-[[4-(dimethylamino)phenyl]methylidene]-4-ethoxycarbonyl-6-oxopyrimidin-2-yl]benzoic acid.

Molecular Properties

Compound Name4-[5-[[4-(dimethylamino)phenyl]methylidene]-4-ethoxycarbonyl-6-oxopyrimidin-2-yl]benzoic acid
PubChem CID58966016
Molecular FormulaC23H21N3O5
Molecular Weight419.44 g/mol
Exact Mass419.15
IUPAC Name4-[5-[[4-(dimethylamino)phenyl]methylidene]-4-ethoxycarbonyl-6-oxopyrimidin-2-yl]benzoic acid
SMILESCCOC(=O)C1=NC(c2ccc(C(=O)O)cc2)=NC(=O)C1=Cc1ccc(N(C)C)cc1
InChIInChI=1S/C23H21N3O5/c1-4-31-23(30)19-18(13-14-5-11-17(12-6-14)26(2)3)21(27)25-20(24-19)15-7-9-16(10-8-15)22(28)29/h5-13H,4H2,1-3H3,(H,28,29)
InChIKeyDSYQNFMNBQOAPH-UHFFFAOYSA-N
XLogP2.83
TPSA108.63 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.44
LogP ≤ 52.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_B(251)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[5-[[4-(dimethylamino)phenyl]methylidene]-4-ethoxycarbonyl-6-oxopyrimidin-2-yl]benzoic acid?
The IUPAC name of 4-[5-[[4-(dimethylamino)phenyl]methylidene]-4-ethoxycarbonyl-6-oxopyrimidin-2-yl]benzoic acid (CID 58966016) is 4-[5-[[4-(dimethylamino)phenyl]methylidene]-4-ethoxycarbonyl-6-oxopyrimidin-2-yl]benzoic acid.
What is the SMILES notation for 4-[5-[[4-(dimethylamino)phenyl]methylidene]-4-ethoxycarbonyl-6-oxopyrimidin-2-yl]benzoic acid?
The canonical SMILES for 4-[5-[[4-(dimethylamino)phenyl]methylidene]-4-ethoxycarbonyl-6-oxopyrimidin-2-yl]benzoic acid is CCOC(=O)C1=NC(c2ccc(C(=O)O)cc2)=NC(=O)C1=Cc1ccc(N(C)C)cc1.
What is the InChIKey of 4-[5-[[4-(dimethylamino)phenyl]methylidene]-4-ethoxycarbonyl-6-oxopyrimidin-2-yl]benzoic acid?
The InChIKey is DSYQNFMNBQOAPH-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21N3O5/c1-4-31-23(30)19-18(13-14-5-11-17(12-6-14)26(2)3)21(27)25-20(24-19)15-7-9-16(10-8-15)22(28)29/h5-13H,4H2,1-3H3,(H,28,29).
What are the key properties of 4-[5-[[4-(dimethylamino)phenyl]methylidene]-4-ethoxycarbonyl-6-oxopyrimidin-2-yl]benzoic acid?
4-[5-[[4-(dimethylamino)phenyl]methylidene]-4-ethoxycarbonyl-6-oxopyrimidin-2-yl]benzoic acid has a molecular weight of 419.44 g/mol, XLogP of 2.83, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[5-[[4-(dimethylamino)phenyl]methylidene]-4-ethoxycarbonyl-6-oxopyrimidin-2-yl]benzoic acid is sourced from PubChem (CID 58966016), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).