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

C22H21N3O2 — CID 54579990

IUPAC4-[(6-ethyl-2-phenyl-5-prop-2-enylpyrimidin-4-yl)amino]benzoic acid
SMILESC=CCc1c(CC)nc(-c2ccccc2)nc1Nc1ccc(C(=O)O)cc1
InChIInChI=1S/C22H21N3O2/c1-3-8-18-19(4-2)24-20(15-9-6-5-7-10-15)25-21(18)23-17-13-11-16(12-14-17)22(26)27/h3,5-7,9-14H,1,4,8H2,2H3,(H,26,27)(H,23,24,25)
InChIKeyDSAQIVCHIHVLGI-UHFFFAOYSA-N
MW359.43 g/mol
LogP4.88
Rot. Bonds7

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

4-[(6-ethyl-2-phenyl-5-prop-2-enylpyrimidin-4-yl)amino]benzoic acid (PubChem CID 54579990) has the molecular formula C22H21N3O2 and a molecular weight of 359.43 g/mol. Its IUPAC name is 4-[(6-ethyl-2-phenyl-5-prop-2-enylpyrimidin-4-yl)amino]benzoic acid.

Molecular Properties

Compound Name4-[(6-ethyl-2-phenyl-5-prop-2-enylpyrimidin-4-yl)amino]benzoic acid
PubChem CID54579990
Molecular FormulaC22H21N3O2
Molecular Weight359.43 g/mol
Exact Mass359.16
IUPAC Name4-[(6-ethyl-2-phenyl-5-prop-2-enylpyrimidin-4-yl)amino]benzoic acid
SMILESC=CCc1c(CC)nc(-c2ccccc2)nc1Nc1ccc(C(=O)O)cc1
InChIInChI=1S/C22H21N3O2/c1-3-8-18-19(4-2)24-20(15-9-6-5-7-10-15)25-21(18)23-17-13-11-16(12-14-17)22(26)27/h3,5-7,9-14H,1,4,8H2,2H3,(H,26,27)(H,23,24,25)
InChIKeyDSAQIVCHIHVLGI-UHFFFAOYSA-N
XLogP4.88
TPSA75.11 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.43
LogP ≤ 54.88
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-[(6-ethyl-2-phenyl-5-prop-2-enylpyrimidin-4-yl)amino]benzoic acid?
The IUPAC name of 4-[(6-ethyl-2-phenyl-5-prop-2-enylpyrimidin-4-yl)amino]benzoic acid (CID 54579990) is 4-[(6-ethyl-2-phenyl-5-prop-2-enylpyrimidin-4-yl)amino]benzoic acid.
What is the SMILES notation for 4-[(6-ethyl-2-phenyl-5-prop-2-enylpyrimidin-4-yl)amino]benzoic acid?
The canonical SMILES for 4-[(6-ethyl-2-phenyl-5-prop-2-enylpyrimidin-4-yl)amino]benzoic acid is C=CCc1c(CC)nc(-c2ccccc2)nc1Nc1ccc(C(=O)O)cc1.
What is the InChIKey of 4-[(6-ethyl-2-phenyl-5-prop-2-enylpyrimidin-4-yl)amino]benzoic acid?
The InChIKey is DSAQIVCHIHVLGI-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21N3O2/c1-3-8-18-19(4-2)24-20(15-9-6-5-7-10-15)25-21(18)23-17-13-11-16(12-14-17)22(26)27/h3,5-7,9-14H,1,4,8H2,2H3,(H,26,27)(H,23,24,25).
What are the key properties of 4-[(6-ethyl-2-phenyl-5-prop-2-enylpyrimidin-4-yl)amino]benzoic acid?
4-[(6-ethyl-2-phenyl-5-prop-2-enylpyrimidin-4-yl)amino]benzoic acid has a molecular weight of 359.43 g/mol, XLogP of 4.88, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(6-ethyl-2-phenyl-5-prop-2-enylpyrimidin-4-yl)amino]benzoic acid is sourced from PubChem (CID 54579990), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).