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

C20H18ClN3O3 — CID 11653867

IUPAC3-[6-[2-(4-chlorophenyl)ethylamino]-2-methoxypyrimidin-4-yl]benzoic acid
SMILESCOc1nc(NCCc2ccc(Cl)cc2)cc(-c2cccc(C(=O)O)c2)n1
InChIInChI=1S/C20H18ClN3O3/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)
InChIKeyWFXFELUPJRESPC-UHFFFAOYSA-N
MW383.84 g/mol
LogP4.16
Rot. Bonds7

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

3-[6-[2-(4-chlorophenyl)ethylamino]-2-methoxypyrimidin-4-yl]benzoic acid (PubChem CID 11653867) has the molecular formula C20H18ClN3O3 and a molecular weight of 383.84 g/mol. Its IUPAC name is 3-[6-[2-(4-chlorophenyl)ethylamino]-2-methoxypyrimidin-4-yl]benzoic acid.

Molecular Properties

Compound Name3-[6-[2-(4-chlorophenyl)ethylamino]-2-methoxypyrimidin-4-yl]benzoic acid
PubChem CID11653867
Molecular FormulaC20H18ClN3O3
Molecular Weight383.84 g/mol
Exact Mass383.10
IUPAC Name3-[6-[2-(4-chlorophenyl)ethylamino]-2-methoxypyrimidin-4-yl]benzoic acid
SMILESCOc1nc(NCCc2ccc(Cl)cc2)cc(-c2cccc(C(=O)O)c2)n1
InChIInChI=1S/C20H18ClN3O3/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)
InChIKeyWFXFELUPJRESPC-UHFFFAOYSA-N
XLogP4.16
TPSA84.34 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.84
LogP ≤ 54.16
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?
The IUPAC name of 3-[6-[2-(4-chlorophenyl)ethylamino]-2-methoxypyrimidin-4-yl]benzoic acid (CID 11653867) is 3-[6-[2-(4-chlorophenyl)ethylamino]-2-methoxypyrimidin-4-yl]benzoic acid.
What is the SMILES notation for 3-[6-[2-(4-chlorophenyl)ethylamino]-2-methoxypyrimidin-4-yl]benzoic acid?
The canonical SMILES for 3-[6-[2-(4-chlorophenyl)ethylamino]-2-methoxypyrimidin-4-yl]benzoic acid is COc1nc(NCCc2ccc(Cl)cc2)cc(-c2cccc(C(=O)O)c2)n1.
What is the InChIKey of 3-[6-[2-(4-chlorophenyl)ethylamino]-2-methoxypyrimidin-4-yl]benzoic acid?
The InChIKey is WFXFELUPJRESPC-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18ClN3O3/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).
What are the key properties of 3-[6-[2-(4-chlorophenyl)ethylamino]-2-methoxypyrimidin-4-yl]benzoic acid?
3-[6-[2-(4-chlorophenyl)ethylamino]-2-methoxypyrimidin-4-yl]benzoic acid has a molecular weight of 383.84 g/mol, XLogP of 4.16, 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 is sourced from PubChem (CID 11653867), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).