2-chloro-5-[(2-chloropyrimidin-4-yl)-(2-phenoxyethyl)amino]benzoic acid

C19H15Cl2N3O3 — CID 90000959

IUPAC2-chloro-5-[(2-chloropyrimidin-4-yl)-(2-phenoxyethyl)amino]benzoic acid
SMILESO=C(O)c1cc(N(CCOc2ccccc2)c2ccnc(Cl)n2)ccc1Cl
InChIInChI=1S/C19H15Cl2N3O3/c20-16-7-6-13(12-15(16)18(25)26)24(17-8-9-22-19(21)23-17)10-11-27-14-4-2-1-3-5-14/h1-9,12H,10-11H2,(H,25,26)
InChIKeyYEDABVWNZNTDRD-UHFFFAOYSA-N
MW404.25 g/mol
LogP4.70
Rot. Bonds7

About 2-chloro-5-[(2-chloropyrimidin-4-yl)-(2-phenoxyethyl)amino]benzoic acid

2-chloro-5-[(2-chloropyrimidin-4-yl)-(2-phenoxyethyl)amino]benzoic acid (PubChem CID 90000959) has the molecular formula C19H15Cl2N3O3 and a molecular weight of 404.25 g/mol. Its IUPAC name is 2-chloro-5-[(2-chloropyrimidin-4-yl)-(2-phenoxyethyl)amino]benzoic acid.

Molecular Properties

Compound Name2-chloro-5-[(2-chloropyrimidin-4-yl)-(2-phenoxyethyl)amino]benzoic acid
PubChem CID90000959
Molecular FormulaC19H15Cl2N3O3
Molecular Weight404.25 g/mol
Exact Mass403.05
IUPAC Name2-chloro-5-[(2-chloropyrimidin-4-yl)-(2-phenoxyethyl)amino]benzoic acid
SMILESO=C(O)c1cc(N(CCOc2ccccc2)c2ccnc(Cl)n2)ccc1Cl
InChIInChI=1S/C19H15Cl2N3O3/c20-16-7-6-13(12-15(16)18(25)26)24(17-8-9-22-19(21)23-17)10-11-27-14-4-2-1-3-5-14/h1-9,12H,10-11H2,(H,25,26)
InChIKeyYEDABVWNZNTDRD-UHFFFAOYSA-N
XLogP4.70
TPSA75.55 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.25
LogP ≤ 54.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-chloro-5-[(2-chloropyrimidin-4-yl)-(2-phenoxyethyl)amino]benzoic acid?
The IUPAC name of 2-chloro-5-[(2-chloropyrimidin-4-yl)-(2-phenoxyethyl)amino]benzoic acid (CID 90000959) is 2-chloro-5-[(2-chloropyrimidin-4-yl)-(2-phenoxyethyl)amino]benzoic acid.
What is the SMILES notation for 2-chloro-5-[(2-chloropyrimidin-4-yl)-(2-phenoxyethyl)amino]benzoic acid?
The canonical SMILES for 2-chloro-5-[(2-chloropyrimidin-4-yl)-(2-phenoxyethyl)amino]benzoic acid is O=C(O)c1cc(N(CCOc2ccccc2)c2ccnc(Cl)n2)ccc1Cl.
What is the InChIKey of 2-chloro-5-[(2-chloropyrimidin-4-yl)-(2-phenoxyethyl)amino]benzoic acid?
The InChIKey is YEDABVWNZNTDRD-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H15Cl2N3O3/c20-16-7-6-13(12-15(16)18(25)26)24(17-8-9-22-19(21)23-17)10-11-27-14-4-2-1-3-5-14/h1-9,12H,10-11H2,(H,25,26).
What are the key properties of 2-chloro-5-[(2-chloropyrimidin-4-yl)-(2-phenoxyethyl)amino]benzoic acid?
2-chloro-5-[(2-chloropyrimidin-4-yl)-(2-phenoxyethyl)amino]benzoic acid has a molecular weight of 404.25 g/mol, XLogP of 4.70, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-5-[(2-chloropyrimidin-4-yl)-(2-phenoxyethyl)amino]benzoic acid is sourced from PubChem (CID 90000959), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).