5-cyclopropyl-2-[[2-(2-methylphenyl)pyrimidin-5-yl]amino]benzoic acid

C21H19N3O2 — CID 57479011

IUPAC5-cyclopropyl-2-[[2-(2-methylphenyl)pyrimidin-5-yl]amino]benzoic acid
SMILESCc1ccccc1-c1ncc(Nc2ccc(C3CC3)cc2C(=O)O)cn1
InChIInChI=1S/C21H19N3O2/c1-13-4-2-3-5-17(13)20-22-11-16(12-23-20)24-19-9-8-15(14-6-7-14)10-18(19)21(25)26/h2-5,8-12,14,24H,6-7H2,1H3,(H,25,26)
InChIKeyIVJUNZNNCDXJKO-UHFFFAOYSA-N
MW345.40 g/mol
LogP4.77
Rot. Bonds5

About 5-cyclopropyl-2-[[2-(2-methylphenyl)pyrimidin-5-yl]amino]benzoic acid

5-cyclopropyl-2-[[2-(2-methylphenyl)pyrimidin-5-yl]amino]benzoic acid (PubChem CID 57479011) has the molecular formula C21H19N3O2 and a molecular weight of 345.40 g/mol. Its IUPAC name is 5-cyclopropyl-2-[[2-(2-methylphenyl)pyrimidin-5-yl]amino]benzoic acid.

Molecular Properties

Compound Name5-cyclopropyl-2-[[2-(2-methylphenyl)pyrimidin-5-yl]amino]benzoic acid
PubChem CID57479011
Molecular FormulaC21H19N3O2
Molecular Weight345.40 g/mol
Exact Mass345.15
IUPAC Name5-cyclopropyl-2-[[2-(2-methylphenyl)pyrimidin-5-yl]amino]benzoic acid
SMILESCc1ccccc1-c1ncc(Nc2ccc(C3CC3)cc2C(=O)O)cn1
InChIInChI=1S/C21H19N3O2/c1-13-4-2-3-5-17(13)20-22-11-16(12-23-20)24-19-9-8-15(14-6-7-14)10-18(19)21(25)26/h2-5,8-12,14,24H,6-7H2,1H3,(H,25,26)
InChIKeyIVJUNZNNCDXJKO-UHFFFAOYSA-N
XLogP4.77
TPSA75.11 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.40
LogP ≤ 54.77
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 5-cyclopropyl-2-[[2-(2-methylphenyl)pyrimidin-5-yl]amino]benzoic acid?
The IUPAC name of 5-cyclopropyl-2-[[2-(2-methylphenyl)pyrimidin-5-yl]amino]benzoic acid (CID 57479011) is 5-cyclopropyl-2-[[2-(2-methylphenyl)pyrimidin-5-yl]amino]benzoic acid.
What is the SMILES notation for 5-cyclopropyl-2-[[2-(2-methylphenyl)pyrimidin-5-yl]amino]benzoic acid?
The canonical SMILES for 5-cyclopropyl-2-[[2-(2-methylphenyl)pyrimidin-5-yl]amino]benzoic acid is Cc1ccccc1-c1ncc(Nc2ccc(C3CC3)cc2C(=O)O)cn1.
What is the InChIKey of 5-cyclopropyl-2-[[2-(2-methylphenyl)pyrimidin-5-yl]amino]benzoic acid?
The InChIKey is IVJUNZNNCDXJKO-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19N3O2/c1-13-4-2-3-5-17(13)20-22-11-16(12-23-20)24-19-9-8-15(14-6-7-14)10-18(19)21(25)26/h2-5,8-12,14,24H,6-7H2,1H3,(H,25,26).
What are the key properties of 5-cyclopropyl-2-[[2-(2-methylphenyl)pyrimidin-5-yl]amino]benzoic acid?
5-cyclopropyl-2-[[2-(2-methylphenyl)pyrimidin-5-yl]amino]benzoic acid has a molecular weight of 345.40 g/mol, XLogP of 4.77, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-cyclopropyl-2-[[2-(2-methylphenyl)pyrimidin-5-yl]amino]benzoic acid is sourced from PubChem (CID 57479011), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).