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

C25H21N3O2 — CID 27351067

IUPAC4-[(5-benzyl-6-methyl-2-phenylpyrimidin-4-yl)amino]benzoic acid
SMILESCc1nc(-c2ccccc2)nc(Nc2ccc(C(=O)O)cc2)c1Cc1ccccc1
InChIInChI=1S/C25H21N3O2/c1-17-22(16-18-8-4-2-5-9-18)24(27-21-14-12-20(13-15-21)25(29)30)28-23(26-17)19-10-6-3-7-11-19/h2-15H,16H2,1H3,(H,29,30)(H,26,27,28)
InChIKeyZVRVXKYYLRCISN-UHFFFAOYSA-N
MW395.46 g/mol
LogP5.48
Rot. Bonds6

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

4-[(5-benzyl-6-methyl-2-phenylpyrimidin-4-yl)amino]benzoic acid (PubChem CID 27351067) has the molecular formula C25H21N3O2 and a molecular weight of 395.46 g/mol. Its IUPAC name is 4-[(5-benzyl-6-methyl-2-phenylpyrimidin-4-yl)amino]benzoic acid.

Molecular Properties

Compound Name4-[(5-benzyl-6-methyl-2-phenylpyrimidin-4-yl)amino]benzoic acid
PubChem CID27351067
Molecular FormulaC25H21N3O2
Molecular Weight395.46 g/mol
Exact Mass395.16
IUPAC Name4-[(5-benzyl-6-methyl-2-phenylpyrimidin-4-yl)amino]benzoic acid
SMILESCc1nc(-c2ccccc2)nc(Nc2ccc(C(=O)O)cc2)c1Cc1ccccc1
InChIInChI=1S/C25H21N3O2/c1-17-22(16-18-8-4-2-5-9-18)24(27-21-14-12-20(13-15-21)25(29)30)28-23(26-17)19-10-6-3-7-11-19/h2-15H,16H2,1H3,(H,29,30)(H,26,27,28)
InChIKeyZVRVXKYYLRCISN-UHFFFAOYSA-N
XLogP5.48
TPSA75.11 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500395.46
LogP ≤ 55.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-[(5-benzyl-6-methyl-2-phenylpyrimidin-4-yl)amino]benzoic acid?
The IUPAC name of 4-[(5-benzyl-6-methyl-2-phenylpyrimidin-4-yl)amino]benzoic acid (CID 27351067) is 4-[(5-benzyl-6-methyl-2-phenylpyrimidin-4-yl)amino]benzoic acid.
What is the SMILES notation for 4-[(5-benzyl-6-methyl-2-phenylpyrimidin-4-yl)amino]benzoic acid?
The canonical SMILES for 4-[(5-benzyl-6-methyl-2-phenylpyrimidin-4-yl)amino]benzoic acid is Cc1nc(-c2ccccc2)nc(Nc2ccc(C(=O)O)cc2)c1Cc1ccccc1.
What is the InChIKey of 4-[(5-benzyl-6-methyl-2-phenylpyrimidin-4-yl)amino]benzoic acid?
The InChIKey is ZVRVXKYYLRCISN-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H21N3O2/c1-17-22(16-18-8-4-2-5-9-18)24(27-21-14-12-20(13-15-21)25(29)30)28-23(26-17)19-10-6-3-7-11-19/h2-15H,16H2,1H3,(H,29,30)(H,26,27,28).
What are the key properties of 4-[(5-benzyl-6-methyl-2-phenylpyrimidin-4-yl)amino]benzoic acid?
4-[(5-benzyl-6-methyl-2-phenylpyrimidin-4-yl)amino]benzoic acid has a molecular weight of 395.46 g/mol, XLogP of 5.48, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(5-benzyl-6-methyl-2-phenylpyrimidin-4-yl)amino]benzoic acid is sourced from PubChem (CID 27351067), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).