4-[(2-phenyl-5-prop-2-enyl-6-propylpyrimidin-4-yl)amino]benzoic acid

C23H23N3O2 — CID 54586013

IUPAC4-[(2-phenyl-5-prop-2-enyl-6-propylpyrimidin-4-yl)amino]benzoic acid
SMILESC=CCc1c(CCC)nc(-c2ccccc2)nc1Nc1ccc(C(=O)O)cc1
InChIInChI=1S/C23H23N3O2/c1-3-8-19-20(9-4-2)25-21(16-10-6-5-7-11-16)26-22(19)24-18-14-12-17(13-15-18)23(27)28/h3,5-7,10-15H,1,4,8-9H2,2H3,(H,27,28)(H,24,25,26)
InChIKeyWPMZETGHAVFGAJ-UHFFFAOYSA-N
MW373.46 g/mol
LogP5.27
Rot. Bonds8

About 4-[(2-phenyl-5-prop-2-enyl-6-propylpyrimidin-4-yl)amino]benzoic acid

4-[(2-phenyl-5-prop-2-enyl-6-propylpyrimidin-4-yl)amino]benzoic acid (PubChem CID 54586013) has the molecular formula C23H23N3O2 and a molecular weight of 373.46 g/mol. Its IUPAC name is 4-[(2-phenyl-5-prop-2-enyl-6-propylpyrimidin-4-yl)amino]benzoic acid.

Molecular Properties

Compound Name4-[(2-phenyl-5-prop-2-enyl-6-propylpyrimidin-4-yl)amino]benzoic acid
PubChem CID54586013
Molecular FormulaC23H23N3O2
Molecular Weight373.46 g/mol
Exact Mass373.18
IUPAC Name4-[(2-phenyl-5-prop-2-enyl-6-propylpyrimidin-4-yl)amino]benzoic acid
SMILESC=CCc1c(CCC)nc(-c2ccccc2)nc1Nc1ccc(C(=O)O)cc1
InChIInChI=1S/C23H23N3O2/c1-3-8-19-20(9-4-2)25-21(16-10-6-5-7-11-16)26-22(19)24-18-14-12-17(13-15-18)23(27)28/h3,5-7,10-15H,1,4,8-9H2,2H3,(H,27,28)(H,24,25,26)
InChIKeyWPMZETGHAVFGAJ-UHFFFAOYSA-N
XLogP5.27
TPSA75.11 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500373.46
LogP ≤ 55.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[(2-phenyl-5-prop-2-enyl-6-propylpyrimidin-4-yl)amino]benzoic acid?
The IUPAC name of 4-[(2-phenyl-5-prop-2-enyl-6-propylpyrimidin-4-yl)amino]benzoic acid (CID 54586013) is 4-[(2-phenyl-5-prop-2-enyl-6-propylpyrimidin-4-yl)amino]benzoic acid.
What is the SMILES notation for 4-[(2-phenyl-5-prop-2-enyl-6-propylpyrimidin-4-yl)amino]benzoic acid?
The canonical SMILES for 4-[(2-phenyl-5-prop-2-enyl-6-propylpyrimidin-4-yl)amino]benzoic acid is C=CCc1c(CCC)nc(-c2ccccc2)nc1Nc1ccc(C(=O)O)cc1.
What is the InChIKey of 4-[(2-phenyl-5-prop-2-enyl-6-propylpyrimidin-4-yl)amino]benzoic acid?
The InChIKey is WPMZETGHAVFGAJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23N3O2/c1-3-8-19-20(9-4-2)25-21(16-10-6-5-7-11-16)26-22(19)24-18-14-12-17(13-15-18)23(27)28/h3,5-7,10-15H,1,4,8-9H2,2H3,(H,27,28)(H,24,25,26).
What are the key properties of 4-[(2-phenyl-5-prop-2-enyl-6-propylpyrimidin-4-yl)amino]benzoic acid?
4-[(2-phenyl-5-prop-2-enyl-6-propylpyrimidin-4-yl)amino]benzoic acid has a molecular weight of 373.46 g/mol, XLogP of 5.27, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2-phenyl-5-prop-2-enyl-6-propylpyrimidin-4-yl)amino]benzoic acid is sourced from PubChem (CID 54586013), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).