3-[[2-(3-hydroxyanilino)pyrimidin-4-yl]amino]naphthalene-2-carboxylic acid

C21H16N4O3 — CID 23647268

IUPAC3-[[2-(3-hydroxyanilino)pyrimidin-4-yl]amino]naphthalene-2-carboxylic acid
SMILESO=C(O)c1cc2ccccc2cc1Nc1ccnc(Nc2cccc(O)c2)n1
InChIInChI=1S/C21H16N4O3/c26-16-7-3-6-15(12-16)23-21-22-9-8-19(25-21)24-18-11-14-5-2-1-4-13(14)10-17(18)20(27)28/h1-12,26H,(H,27,28)(H2,22,23,24,25)
InChIKeyXBJHWTKQDJEHAL-UHFFFAOYSA-N
MW372.38 g/mol
LogP4.52
Rot. Bonds5

About 3-[[2-(3-hydroxyanilino)pyrimidin-4-yl]amino]naphthalene-2-carboxylic acid

3-[[2-(3-hydroxyanilino)pyrimidin-4-yl]amino]naphthalene-2-carboxylic acid (PubChem CID 23647268) has the molecular formula C21H16N4O3 and a molecular weight of 372.38 g/mol. Its IUPAC name is 3-[[2-(3-hydroxyanilino)pyrimidin-4-yl]amino]naphthalene-2-carboxylic acid.

Molecular Properties

Compound Name3-[[2-(3-hydroxyanilino)pyrimidin-4-yl]amino]naphthalene-2-carboxylic acid
PubChem CID23647268
Molecular FormulaC21H16N4O3
Molecular Weight372.38 g/mol
Exact Mass372.12
IUPAC Name3-[[2-(3-hydroxyanilino)pyrimidin-4-yl]amino]naphthalene-2-carboxylic acid
SMILESO=C(O)c1cc2ccccc2cc1Nc1ccnc(Nc2cccc(O)c2)n1
InChIInChI=1S/C21H16N4O3/c26-16-7-3-6-15(12-16)23-21-22-9-8-19(25-21)24-18-11-14-5-2-1-4-13(14)10-17(18)20(27)28/h1-12,26H,(H,27,28)(H2,22,23,24,25)
InChIKeyXBJHWTKQDJEHAL-UHFFFAOYSA-N
XLogP4.52
TPSA107.37 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.38
LogP ≤ 54.52
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-[[2-(3-hydroxyanilino)pyrimidin-4-yl]amino]naphthalene-2-carboxylic acid?
The IUPAC name of 3-[[2-(3-hydroxyanilino)pyrimidin-4-yl]amino]naphthalene-2-carboxylic acid (CID 23647268) is 3-[[2-(3-hydroxyanilino)pyrimidin-4-yl]amino]naphthalene-2-carboxylic acid.
What is the SMILES notation for 3-[[2-(3-hydroxyanilino)pyrimidin-4-yl]amino]naphthalene-2-carboxylic acid?
The canonical SMILES for 3-[[2-(3-hydroxyanilino)pyrimidin-4-yl]amino]naphthalene-2-carboxylic acid is O=C(O)c1cc2ccccc2cc1Nc1ccnc(Nc2cccc(O)c2)n1.
What is the InChIKey of 3-[[2-(3-hydroxyanilino)pyrimidin-4-yl]amino]naphthalene-2-carboxylic acid?
The InChIKey is XBJHWTKQDJEHAL-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H16N4O3/c26-16-7-3-6-15(12-16)23-21-22-9-8-19(25-21)24-18-11-14-5-2-1-4-13(14)10-17(18)20(27)28/h1-12,26H,(H,27,28)(H2,22,23,24,25).
What are the key properties of 3-[[2-(3-hydroxyanilino)pyrimidin-4-yl]amino]naphthalene-2-carboxylic acid?
3-[[2-(3-hydroxyanilino)pyrimidin-4-yl]amino]naphthalene-2-carboxylic acid has a molecular weight of 372.38 g/mol, XLogP of 4.52, 5 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[2-(3-hydroxyanilino)pyrimidin-4-yl]amino]naphthalene-2-carboxylic acid is sourced from PubChem (CID 23647268), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).