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

C22H20FN3O2 — CID 129051954

IUPAC2-fluoro-4-[methyl-(6-methyl-2-phenyl-5-prop-2-enylpyrimidin-4-yl)amino]benzoic acid
SMILESC=CCc1c(C)nc(-c2ccccc2)nc1N(C)c1ccc(C(=O)O)c(F)c1
InChIInChI=1S/C22H20FN3O2/c1-4-8-17-14(2)24-20(15-9-6-5-7-10-15)25-21(17)26(3)16-11-12-18(22(27)28)19(23)13-16/h4-7,9-13H,1,8H2,2-3H3,(H,27,28)
InChIKeyAFJKQEWAASKOAC-UHFFFAOYSA-N
MW377.42 g/mol
LogP4.79
Rot. Bonds6

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

2-fluoro-4-[methyl-(6-methyl-2-phenyl-5-prop-2-enylpyrimidin-4-yl)amino]benzoic acid (PubChem CID 129051954) has the molecular formula C22H20FN3O2 and a molecular weight of 377.42 g/mol. Its IUPAC name is 2-fluoro-4-[methyl-(6-methyl-2-phenyl-5-prop-2-enylpyrimidin-4-yl)amino]benzoic acid.

Molecular Properties

Compound Name2-fluoro-4-[methyl-(6-methyl-2-phenyl-5-prop-2-enylpyrimidin-4-yl)amino]benzoic acid
PubChem CID129051954
Molecular FormulaC22H20FN3O2
Molecular Weight377.42 g/mol
Exact Mass377.15
IUPAC Name2-fluoro-4-[methyl-(6-methyl-2-phenyl-5-prop-2-enylpyrimidin-4-yl)amino]benzoic acid
SMILESC=CCc1c(C)nc(-c2ccccc2)nc1N(C)c1ccc(C(=O)O)c(F)c1
InChIInChI=1S/C22H20FN3O2/c1-4-8-17-14(2)24-20(15-9-6-5-7-10-15)25-21(17)26(3)16-11-12-18(22(27)28)19(23)13-16/h4-7,9-13H,1,8H2,2-3H3,(H,27,28)
InChIKeyAFJKQEWAASKOAC-UHFFFAOYSA-N
XLogP4.79
TPSA66.32 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.42
LogP ≤ 54.79
H-Bond Donors ≤ 51
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 2-fluoro-4-[methyl-(6-methyl-2-phenyl-5-prop-2-enylpyrimidin-4-yl)amino]benzoic acid?
The IUPAC name of 2-fluoro-4-[methyl-(6-methyl-2-phenyl-5-prop-2-enylpyrimidin-4-yl)amino]benzoic acid (CID 129051954) is 2-fluoro-4-[methyl-(6-methyl-2-phenyl-5-prop-2-enylpyrimidin-4-yl)amino]benzoic acid.
What is the SMILES notation for 2-fluoro-4-[methyl-(6-methyl-2-phenyl-5-prop-2-enylpyrimidin-4-yl)amino]benzoic acid?
The canonical SMILES for 2-fluoro-4-[methyl-(6-methyl-2-phenyl-5-prop-2-enylpyrimidin-4-yl)amino]benzoic acid is C=CCc1c(C)nc(-c2ccccc2)nc1N(C)c1ccc(C(=O)O)c(F)c1.
What is the InChIKey of 2-fluoro-4-[methyl-(6-methyl-2-phenyl-5-prop-2-enylpyrimidin-4-yl)amino]benzoic acid?
The InChIKey is AFJKQEWAASKOAC-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20FN3O2/c1-4-8-17-14(2)24-20(15-9-6-5-7-10-15)25-21(17)26(3)16-11-12-18(22(27)28)19(23)13-16/h4-7,9-13H,1,8H2,2-3H3,(H,27,28).
What are the key properties of 2-fluoro-4-[methyl-(6-methyl-2-phenyl-5-prop-2-enylpyrimidin-4-yl)amino]benzoic acid?
2-fluoro-4-[methyl-(6-methyl-2-phenyl-5-prop-2-enylpyrimidin-4-yl)amino]benzoic acid has a molecular weight of 377.42 g/mol, XLogP of 4.79, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-fluoro-4-[methyl-(6-methyl-2-phenyl-5-prop-2-enylpyrimidin-4-yl)amino]benzoic acid is sourced from PubChem (CID 129051954), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).