4-[(5-ethyl-6-methyl-2-phenylpyrimidin-4-yl)amino]benzoic acid

C20H19N3O2 — CID 54585882

IUPAC4-[(5-ethyl-6-methyl-2-phenylpyrimidin-4-yl)amino]benzoic acid
SMILESCCc1c(C)nc(-c2ccccc2)nc1Nc1ccc(C(=O)O)cc1
InChIInChI=1S/C20H19N3O2/c1-3-17-13(2)21-18(14-7-5-4-6-8-14)23-19(17)22-16-11-9-15(10-12-16)20(24)25/h4-12H,3H2,1-2H3,(H,24,25)(H,21,22,23)
InChIKeyJFLSLZLXRTWYJW-UHFFFAOYSA-N
MW333.39 g/mol
LogP4.46
Rot. Bonds5

About 4-[(5-ethyl-6-methyl-2-phenylpyrimidin-4-yl)amino]benzoic acid

4-[(5-ethyl-6-methyl-2-phenylpyrimidin-4-yl)amino]benzoic acid (PubChem CID 54585882) has the molecular formula C20H19N3O2 and a molecular weight of 333.39 g/mol. Its IUPAC name is 4-[(5-ethyl-6-methyl-2-phenylpyrimidin-4-yl)amino]benzoic acid.

Molecular Properties

Compound Name4-[(5-ethyl-6-methyl-2-phenylpyrimidin-4-yl)amino]benzoic acid
PubChem CID54585882
Molecular FormulaC20H19N3O2
Molecular Weight333.39 g/mol
Exact Mass333.15
IUPAC Name4-[(5-ethyl-6-methyl-2-phenylpyrimidin-4-yl)amino]benzoic acid
SMILESCCc1c(C)nc(-c2ccccc2)nc1Nc1ccc(C(=O)O)cc1
InChIInChI=1S/C20H19N3O2/c1-3-17-13(2)21-18(14-7-5-4-6-8-14)23-19(17)22-16-11-9-15(10-12-16)20(24)25/h4-12H,3H2,1-2H3,(H,24,25)(H,21,22,23)
InChIKeyJFLSLZLXRTWYJW-UHFFFAOYSA-N
XLogP4.46
TPSA75.11 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.39
LogP ≤ 54.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-[(5-ethyl-6-methyl-2-phenylpyrimidin-4-yl)amino]benzoic acid?
The IUPAC name of 4-[(5-ethyl-6-methyl-2-phenylpyrimidin-4-yl)amino]benzoic acid (CID 54585882) is 4-[(5-ethyl-6-methyl-2-phenylpyrimidin-4-yl)amino]benzoic acid.
What is the SMILES notation for 4-[(5-ethyl-6-methyl-2-phenylpyrimidin-4-yl)amino]benzoic acid?
The canonical SMILES for 4-[(5-ethyl-6-methyl-2-phenylpyrimidin-4-yl)amino]benzoic acid is CCc1c(C)nc(-c2ccccc2)nc1Nc1ccc(C(=O)O)cc1.
What is the InChIKey of 4-[(5-ethyl-6-methyl-2-phenylpyrimidin-4-yl)amino]benzoic acid?
The InChIKey is JFLSLZLXRTWYJW-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19N3O2/c1-3-17-13(2)21-18(14-7-5-4-6-8-14)23-19(17)22-16-11-9-15(10-12-16)20(24)25/h4-12H,3H2,1-2H3,(H,24,25)(H,21,22,23).
What are the key properties of 4-[(5-ethyl-6-methyl-2-phenylpyrimidin-4-yl)amino]benzoic acid?
4-[(5-ethyl-6-methyl-2-phenylpyrimidin-4-yl)amino]benzoic acid has a molecular weight of 333.39 g/mol, XLogP of 4.46, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(5-ethyl-6-methyl-2-phenylpyrimidin-4-yl)amino]benzoic acid is sourced from PubChem (CID 54585882), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).