2-[[2-(3-fluoro-4-methylanilino)pyrimidin-4-yl]amino]benzoic acid

C18H15FN4O2 — CID 23647258

IUPAC2-[[2-(3-fluoro-4-methylanilino)pyrimidin-4-yl]amino]benzoic acid
SMILESCc1ccc(Nc2nccc(Nc3ccccc3C(=O)O)n2)cc1F
InChIInChI=1S/C18H15FN4O2/c1-11-6-7-12(10-14(11)19)21-18-20-9-8-16(23-18)22-15-5-3-2-4-13(15)17(24)25/h2-10H,1H3,(H,24,25)(H2,20,21,22,23)
InChIKeyBQWUBCRDJPIJAT-UHFFFAOYSA-N
MW338.34 g/mol
LogP4.11
Rot. Bonds5

About 2-[[2-(3-fluoro-4-methylanilino)pyrimidin-4-yl]amino]benzoic acid

2-[[2-(3-fluoro-4-methylanilino)pyrimidin-4-yl]amino]benzoic acid (PubChem CID 23647258) has the molecular formula C18H15FN4O2 and a molecular weight of 338.34 g/mol. Its IUPAC name is 2-[[2-(3-fluoro-4-methylanilino)pyrimidin-4-yl]amino]benzoic acid.

Molecular Properties

Compound Name2-[[2-(3-fluoro-4-methylanilino)pyrimidin-4-yl]amino]benzoic acid
PubChem CID23647258
Molecular FormulaC18H15FN4O2
Molecular Weight338.34 g/mol
Exact Mass338.12
IUPAC Name2-[[2-(3-fluoro-4-methylanilino)pyrimidin-4-yl]amino]benzoic acid
SMILESCc1ccc(Nc2nccc(Nc3ccccc3C(=O)O)n2)cc1F
InChIInChI=1S/C18H15FN4O2/c1-11-6-7-12(10-14(11)19)21-18-20-9-8-16(23-18)22-15-5-3-2-4-13(15)17(24)25/h2-10H,1H3,(H,24,25)(H2,20,21,22,23)
InChIKeyBQWUBCRDJPIJAT-UHFFFAOYSA-N
XLogP4.11
TPSA87.14 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.34
LogP ≤ 54.11
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[[2-(3-fluoro-4-methylanilino)pyrimidin-4-yl]amino]benzoic acid?
The IUPAC name of 2-[[2-(3-fluoro-4-methylanilino)pyrimidin-4-yl]amino]benzoic acid (CID 23647258) is 2-[[2-(3-fluoro-4-methylanilino)pyrimidin-4-yl]amino]benzoic acid.
What is the SMILES notation for 2-[[2-(3-fluoro-4-methylanilino)pyrimidin-4-yl]amino]benzoic acid?
The canonical SMILES for 2-[[2-(3-fluoro-4-methylanilino)pyrimidin-4-yl]amino]benzoic acid is Cc1ccc(Nc2nccc(Nc3ccccc3C(=O)O)n2)cc1F.
What is the InChIKey of 2-[[2-(3-fluoro-4-methylanilino)pyrimidin-4-yl]amino]benzoic acid?
The InChIKey is BQWUBCRDJPIJAT-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H15FN4O2/c1-11-6-7-12(10-14(11)19)21-18-20-9-8-16(23-18)22-15-5-3-2-4-13(15)17(24)25/h2-10H,1H3,(H,24,25)(H2,20,21,22,23).
What are the key properties of 2-[[2-(3-fluoro-4-methylanilino)pyrimidin-4-yl]amino]benzoic acid?
2-[[2-(3-fluoro-4-methylanilino)pyrimidin-4-yl]amino]benzoic acid has a molecular weight of 338.34 g/mol, XLogP of 4.11, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-(3-fluoro-4-methylanilino)pyrimidin-4-yl]amino]benzoic acid is sourced from PubChem (CID 23647258), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).