4-[[5-fluoro-4-(4-methoxyanilino)pyrimidin-2-yl]amino]benzoic acid

C18H15FN4O3 — CID 18768055

IUPAC4-[[5-fluoro-4-(4-methoxyanilino)pyrimidin-2-yl]amino]benzoic acid
SMILESCOc1ccc(Nc2nc(Nc3ccc(C(=O)O)cc3)ncc2F)cc1
InChIInChI=1S/C18H15FN4O3/c1-26-14-8-6-12(7-9-14)21-16-15(19)10-20-18(23-16)22-13-4-2-11(3-5-13)17(24)25/h2-10H,1H3,(H,24,25)(H2,20,21,22,23)
InChIKeyKJTJXHCNQYUXFT-UHFFFAOYSA-N
MW354.34 g/mol
LogP3.81
Rot. Bonds6

About 4-[[5-fluoro-4-(4-methoxyanilino)pyrimidin-2-yl]amino]benzoic acid

4-[[5-fluoro-4-(4-methoxyanilino)pyrimidin-2-yl]amino]benzoic acid (PubChem CID 18768055) has the molecular formula C18H15FN4O3 and a molecular weight of 354.34 g/mol. Its IUPAC name is 4-[[5-fluoro-4-(4-methoxyanilino)pyrimidin-2-yl]amino]benzoic acid.

Molecular Properties

Compound Name4-[[5-fluoro-4-(4-methoxyanilino)pyrimidin-2-yl]amino]benzoic acid
PubChem CID18768055
Molecular FormulaC18H15FN4O3
Molecular Weight354.34 g/mol
Exact Mass354.11
IUPAC Name4-[[5-fluoro-4-(4-methoxyanilino)pyrimidin-2-yl]amino]benzoic acid
SMILESCOc1ccc(Nc2nc(Nc3ccc(C(=O)O)cc3)ncc2F)cc1
InChIInChI=1S/C18H15FN4O3/c1-26-14-8-6-12(7-9-14)21-16-15(19)10-20-18(23-16)22-13-4-2-11(3-5-13)17(24)25/h2-10H,1H3,(H,24,25)(H2,20,21,22,23)
InChIKeyKJTJXHCNQYUXFT-UHFFFAOYSA-N
XLogP3.81
TPSA96.37 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.34
LogP ≤ 53.81
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-[[5-fluoro-4-(4-methoxyanilino)pyrimidin-2-yl]amino]benzoic acid?
The IUPAC name of 4-[[5-fluoro-4-(4-methoxyanilino)pyrimidin-2-yl]amino]benzoic acid (CID 18768055) is 4-[[5-fluoro-4-(4-methoxyanilino)pyrimidin-2-yl]amino]benzoic acid.
What is the SMILES notation for 4-[[5-fluoro-4-(4-methoxyanilino)pyrimidin-2-yl]amino]benzoic acid?
The canonical SMILES for 4-[[5-fluoro-4-(4-methoxyanilino)pyrimidin-2-yl]amino]benzoic acid is COc1ccc(Nc2nc(Nc3ccc(C(=O)O)cc3)ncc2F)cc1.
What is the InChIKey of 4-[[5-fluoro-4-(4-methoxyanilino)pyrimidin-2-yl]amino]benzoic acid?
The InChIKey is KJTJXHCNQYUXFT-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H15FN4O3/c1-26-14-8-6-12(7-9-14)21-16-15(19)10-20-18(23-16)22-13-4-2-11(3-5-13)17(24)25/h2-10H,1H3,(H,24,25)(H2,20,21,22,23).
What are the key properties of 4-[[5-fluoro-4-(4-methoxyanilino)pyrimidin-2-yl]amino]benzoic acid?
4-[[5-fluoro-4-(4-methoxyanilino)pyrimidin-2-yl]amino]benzoic acid has a molecular weight of 354.34 g/mol, XLogP of 3.81, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[5-fluoro-4-(4-methoxyanilino)pyrimidin-2-yl]amino]benzoic acid is sourced from PubChem (CID 18768055), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).