3-[6-[2-(4-chlorophenyl)ethylamino]-2-methoxypyrimidin-4-yl]benzoic acid;hydrochloride

C20H19Cl2N3O3 — CID 69071308

IUPAC3-[6-[2-(4-chlorophenyl)ethylamino]-2-methoxypyrimidin-4-yl]benzoic acid;hydrochloride
SMILESCOc1nc(NCCc2ccc(Cl)cc2)cc(-c2cccc(C(=O)O)c2)n1.Cl
InChIInChI=1S/C20H18ClN3O3.ClH/c1-27-20-23-17(14-3-2-4-15(11-14)19(25)26)12-18(24-20)22-10-9-13-5-7-16(21)8-6-13;/h2-8,11-12H,9-10H2,1H3,(H,25,26)(H,22,23,24);1H
InChIKeyUIKAQUIGLUITSY-UHFFFAOYSA-N
MW420.30 g/mol
LogP4.58
Rot. Bonds7

About 3-[6-[2-(4-chlorophenyl)ethylamino]-2-methoxypyrimidin-4-yl]benzoic acid;hydrochloride

3-[6-[2-(4-chlorophenyl)ethylamino]-2-methoxypyrimidin-4-yl]benzoic acid;hydrochloride (PubChem CID 69071308) has the molecular formula C20H19Cl2N3O3 and a molecular weight of 420.30 g/mol. Its IUPAC name is 3-[6-[2-(4-chlorophenyl)ethylamino]-2-methoxypyrimidin-4-yl]benzoic acid;hydrochloride.

Molecular Properties

Compound Name3-[6-[2-(4-chlorophenyl)ethylamino]-2-methoxypyrimidin-4-yl]benzoic acid;hydrochloride
PubChem CID69071308
Molecular FormulaC20H19Cl2N3O3
Molecular Weight420.30 g/mol
Exact Mass419.08
IUPAC Name3-[6-[2-(4-chlorophenyl)ethylamino]-2-methoxypyrimidin-4-yl]benzoic acid;hydrochloride
SMILESCOc1nc(NCCc2ccc(Cl)cc2)cc(-c2cccc(C(=O)O)c2)n1.Cl
InChIInChI=1S/C20H18ClN3O3.ClH/c1-27-20-23-17(14-3-2-4-15(11-14)19(25)26)12-18(24-20)22-10-9-13-5-7-16(21)8-6-13;/h2-8,11-12H,9-10H2,1H3,(H,25,26)(H,22,23,24);1H
InChIKeyUIKAQUIGLUITSY-UHFFFAOYSA-N
XLogP4.58
TPSA84.34 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.30
LogP ≤ 54.58
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-[6-[2-(4-chlorophenyl)ethylamino]-2-methoxypyrimidin-4-yl]benzoic acid;hydrochloride?
The IUPAC name of 3-[6-[2-(4-chlorophenyl)ethylamino]-2-methoxypyrimidin-4-yl]benzoic acid;hydrochloride (CID 69071308) is 3-[6-[2-(4-chlorophenyl)ethylamino]-2-methoxypyrimidin-4-yl]benzoic acid;hydrochloride.
What is the SMILES notation for 3-[6-[2-(4-chlorophenyl)ethylamino]-2-methoxypyrimidin-4-yl]benzoic acid;hydrochloride?
The canonical SMILES for 3-[6-[2-(4-chlorophenyl)ethylamino]-2-methoxypyrimidin-4-yl]benzoic acid;hydrochloride is COc1nc(NCCc2ccc(Cl)cc2)cc(-c2cccc(C(=O)O)c2)n1.Cl.
What is the InChIKey of 3-[6-[2-(4-chlorophenyl)ethylamino]-2-methoxypyrimidin-4-yl]benzoic acid;hydrochloride?
The InChIKey is UIKAQUIGLUITSY-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18ClN3O3.ClH/c1-27-20-23-17(14-3-2-4-15(11-14)19(25)26)12-18(24-20)22-10-9-13-5-7-16(21)8-6-13;/h2-8,11-12H,9-10H2,1H3,(H,25,26)(H,22,23,24);1H.
What are the key properties of 3-[6-[2-(4-chlorophenyl)ethylamino]-2-methoxypyrimidin-4-yl]benzoic acid;hydrochloride?
3-[6-[2-(4-chlorophenyl)ethylamino]-2-methoxypyrimidin-4-yl]benzoic acid;hydrochloride has a molecular weight of 420.30 g/mol, XLogP of 4.58, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[6-[2-(4-chlorophenyl)ethylamino]-2-methoxypyrimidin-4-yl]benzoic acid;hydrochloride is sourced from PubChem (CID 69071308), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).