4-[(2-phenyl-6-propan-2-yl-5-prop-2-enylpyrimidin-4-yl)amino]benzoic acid

C23H23N3O2 — CID 54586989

IUPAC4-[(2-phenyl-6-propan-2-yl-5-prop-2-enylpyrimidin-4-yl)amino]benzoic acid
SMILESC=CCc1c(Nc2ccc(C(=O)O)cc2)nc(-c2ccccc2)nc1C(C)C
InChIInChI=1S/C23H23N3O2/c1-4-8-19-20(15(2)3)25-21(16-9-6-5-7-10-16)26-22(19)24-18-13-11-17(12-14-18)23(27)28/h4-7,9-15H,1,8H2,2-3H3,(H,27,28)(H,24,25,26)
InChIKeyVCXNFBIOGNEURL-UHFFFAOYSA-N
MW373.46 g/mol
LogP5.44
Rot. Bonds7

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

4-[(2-phenyl-6-propan-2-yl-5-prop-2-enylpyrimidin-4-yl)amino]benzoic acid (PubChem CID 54586989) has the molecular formula C23H23N3O2 and a molecular weight of 373.46 g/mol. Its IUPAC name is 4-[(2-phenyl-6-propan-2-yl-5-prop-2-enylpyrimidin-4-yl)amino]benzoic acid.

Molecular Properties

Compound Name4-[(2-phenyl-6-propan-2-yl-5-prop-2-enylpyrimidin-4-yl)amino]benzoic acid
PubChem CID54586989
Molecular FormulaC23H23N3O2
Molecular Weight373.46 g/mol
Exact Mass373.18
IUPAC Name4-[(2-phenyl-6-propan-2-yl-5-prop-2-enylpyrimidin-4-yl)amino]benzoic acid
SMILESC=CCc1c(Nc2ccc(C(=O)O)cc2)nc(-c2ccccc2)nc1C(C)C
InChIInChI=1S/C23H23N3O2/c1-4-8-19-20(15(2)3)25-21(16-9-6-5-7-10-16)26-22(19)24-18-13-11-17(12-14-18)23(27)28/h4-7,9-15H,1,8H2,2-3H3,(H,27,28)(H,24,25,26)
InChIKeyVCXNFBIOGNEURL-UHFFFAOYSA-N
XLogP5.44
TPSA75.11 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500373.46
LogP ≤ 55.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3-methyl-4-[(6-methyl-2-phenyl-5-prop-2-enylpyrimidin-4-yl)amino]benzoic acid
CID 129051991
4-[(5,6-dimethyl-2-phenylpyrimidin-4-yl)amino]benzoic acid
CID 54583972
(2S)-2-amino-3-[4-[4-[(6-methyl-2-phenyl-5-prop-2-enylpyrimidin-4-yl)amino]benzoyl]oxyphenyl]propanoic acid
CID 129051937
4-[[6-methyl-5-prop-2-enyl-2-[5-[(Z)-prop-1-enyl]thiophen-2-yl]pyrimidin-4-yl]amino]benzoic acid
CID 58775491
4-[[2-(4-bromothiophen-2-yl)-6-ethyl-5-prop-2-enylpyrimidin-4-yl]amino]benzoic acid
CID 58775418
4-[[6-ethyl-5-prop-2-enyl-2-(5-propylthiophen-2-yl)pyrimidin-4-yl]amino]benzoic acid
CID 58775343
4-[[6-methyl-2-[5-[(E)-pent-1-enyl]thiophen-2-yl]-5-prop-2-enylpyrimidin-4-yl]amino]benzoic acid
CID 58774873
4-[[6-ethyl-2-[4-[(E)-pent-1-enyl]thiophen-2-yl]-5-prop-2-enylpyrimidin-4-yl]amino]benzoic acid
CID 58775292
4-[[6-ethyl-2-[5-[(E)-2-(4-methoxyphenyl)ethenyl]thiophen-2-yl]-5-prop-2-enylpyrimidin-4-yl]amino]benzoic acid
CID 58775299
2-ethoxy-2-[4-[(6-methyl-5-prop-2-enyl-2-thiophen-3-ylpyrimidin-4-yl)amino]phenyl]acetic acid
CID 58775311
methyl 4-[(2-phenylquinazolin-4-yl)amino]benzoate
CID 1183964
6-[[6-ethyl-2-(5-ethylthiophen-2-yl)-5-prop-2-enylpyrimidin-4-yl]amino]naphthalene-2-carboxylic acid
CID 58775395

Frequently Asked Questions

What is the IUPAC name of 4-[(2-phenyl-6-propan-2-yl-5-prop-2-enylpyrimidin-4-yl)amino]benzoic acid?
The IUPAC name of 4-[(2-phenyl-6-propan-2-yl-5-prop-2-enylpyrimidin-4-yl)amino]benzoic acid (CID 54586989) is 4-[(2-phenyl-6-propan-2-yl-5-prop-2-enylpyrimidin-4-yl)amino]benzoic acid.
What is the SMILES notation for 4-[(2-phenyl-6-propan-2-yl-5-prop-2-enylpyrimidin-4-yl)amino]benzoic acid?
The canonical SMILES for 4-[(2-phenyl-6-propan-2-yl-5-prop-2-enylpyrimidin-4-yl)amino]benzoic acid is C=CCc1c(Nc2ccc(C(=O)O)cc2)nc(-c2ccccc2)nc1C(C)C.
What is the InChIKey of 4-[(2-phenyl-6-propan-2-yl-5-prop-2-enylpyrimidin-4-yl)amino]benzoic acid?
The InChIKey is VCXNFBIOGNEURL-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23N3O2/c1-4-8-19-20(15(2)3)25-21(16-9-6-5-7-10-16)26-22(19)24-18-13-11-17(12-14-18)23(27)28/h4-7,9-15H,1,8H2,2-3H3,(H,27,28)(H,24,25,26).
What are the key properties of 4-[(2-phenyl-6-propan-2-yl-5-prop-2-enylpyrimidin-4-yl)amino]benzoic acid?
4-[(2-phenyl-6-propan-2-yl-5-prop-2-enylpyrimidin-4-yl)amino]benzoic acid has a molecular weight of 373.46 g/mol, XLogP of 5.44, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2-phenyl-6-propan-2-yl-5-prop-2-enylpyrimidin-4-yl)amino]benzoic acid is sourced from PubChem (CID 54586989), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).