4-[(6-methyl-2-phenyl-5-propan-2-ylpyrimidin-4-yl)amino]benzoic acid

C21H21N3O2 — CID 54580991

IUPAC4-[(6-methyl-2-phenyl-5-propan-2-ylpyrimidin-4-yl)amino]benzoic acid
SMILESCc1nc(-c2ccccc2)nc(Nc2ccc(C(=O)O)cc2)c1C(C)C
InChIInChI=1S/C21H21N3O2/c1-13(2)18-14(3)22-19(15-7-5-4-6-8-15)24-20(18)23-17-11-9-16(10-12-17)21(25)26/h4-13H,1-3H3,(H,25,26)(H,22,23,24)
InChIKeyUJLALSFRZGXQFZ-UHFFFAOYSA-N
MW347.42 g/mol
LogP5.02
Rot. Bonds5

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

4-[(6-methyl-2-phenyl-5-propan-2-ylpyrimidin-4-yl)amino]benzoic acid (PubChem CID 54580991) has the molecular formula C21H21N3O2 and a molecular weight of 347.42 g/mol. Its IUPAC name is 4-[(6-methyl-2-phenyl-5-propan-2-ylpyrimidin-4-yl)amino]benzoic acid.

Molecular Properties

Compound Name4-[(6-methyl-2-phenyl-5-propan-2-ylpyrimidin-4-yl)amino]benzoic acid
PubChem CID54580991
Molecular FormulaC21H21N3O2
Molecular Weight347.42 g/mol
Exact Mass347.16
IUPAC Name4-[(6-methyl-2-phenyl-5-propan-2-ylpyrimidin-4-yl)amino]benzoic acid
SMILESCc1nc(-c2ccccc2)nc(Nc2ccc(C(=O)O)cc2)c1C(C)C
InChIInChI=1S/C21H21N3O2/c1-13(2)18-14(3)22-19(15-7-5-4-6-8-15)24-20(18)23-17-11-9-16(10-12-17)21(25)26/h4-13H,1-3H3,(H,25,26)(H,22,23,24)
InChIKeyUJLALSFRZGXQFZ-UHFFFAOYSA-N
XLogP5.02
TPSA75.11 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500347.42
LogP ≤ 55.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-[(6-methyl-2-phenyl-5-propan-2-ylpyrimidin-4-yl)amino]benzoic acid?
The IUPAC name of 4-[(6-methyl-2-phenyl-5-propan-2-ylpyrimidin-4-yl)amino]benzoic acid (CID 54580991) is 4-[(6-methyl-2-phenyl-5-propan-2-ylpyrimidin-4-yl)amino]benzoic acid.
What is the SMILES notation for 4-[(6-methyl-2-phenyl-5-propan-2-ylpyrimidin-4-yl)amino]benzoic acid?
The canonical SMILES for 4-[(6-methyl-2-phenyl-5-propan-2-ylpyrimidin-4-yl)amino]benzoic acid is Cc1nc(-c2ccccc2)nc(Nc2ccc(C(=O)O)cc2)c1C(C)C.
What is the InChIKey of 4-[(6-methyl-2-phenyl-5-propan-2-ylpyrimidin-4-yl)amino]benzoic acid?
The InChIKey is UJLALSFRZGXQFZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21N3O2/c1-13(2)18-14(3)22-19(15-7-5-4-6-8-15)24-20(18)23-17-11-9-16(10-12-17)21(25)26/h4-13H,1-3H3,(H,25,26)(H,22,23,24).
What are the key properties of 4-[(6-methyl-2-phenyl-5-propan-2-ylpyrimidin-4-yl)amino]benzoic acid?
4-[(6-methyl-2-phenyl-5-propan-2-ylpyrimidin-4-yl)amino]benzoic acid has a molecular weight of 347.42 g/mol, XLogP of 5.02, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(6-methyl-2-phenyl-5-propan-2-ylpyrimidin-4-yl)amino]benzoic acid is sourced from PubChem (CID 54580991), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).