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

C20H17Cl2N3O3 — CID 53320527

IUPAC3-[6-[2-(2,4-dichlorophenyl)ethylamino]-2-methoxypyrimidin-4-yl]benzoic acid
SMILESCOc1nc(NCCc2ccc(Cl)cc2Cl)cc(-c2cccc(C(=O)O)c2)n1
InChIInChI=1S/C20H17Cl2N3O3/c1-28-20-24-17(13-3-2-4-14(9-13)19(26)27)11-18(25-20)23-8-7-12-5-6-15(21)10-16(12)22/h2-6,9-11H,7-8H2,1H3,(H,26,27)(H,23,24,25)
InChIKeyBDUACRVWCKJSNP-UHFFFAOYSA-N
MW418.28 g/mol
LogP4.81
Rot. Bonds7

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

3-[6-[2-(2,4-dichlorophenyl)ethylamino]-2-methoxypyrimidin-4-yl]benzoic acid (PubChem CID 53320527) has the molecular formula C20H17Cl2N3O3 and a molecular weight of 418.28 g/mol. Its IUPAC name is 3-[6-[2-(2,4-dichlorophenyl)ethylamino]-2-methoxypyrimidin-4-yl]benzoic acid.

Molecular Properties

Compound Name3-[6-[2-(2,4-dichlorophenyl)ethylamino]-2-methoxypyrimidin-4-yl]benzoic acid
PubChem CID53320527
Molecular FormulaC20H17Cl2N3O3
Molecular Weight418.28 g/mol
Exact Mass417.06
IUPAC Name3-[6-[2-(2,4-dichlorophenyl)ethylamino]-2-methoxypyrimidin-4-yl]benzoic acid
SMILESCOc1nc(NCCc2ccc(Cl)cc2Cl)cc(-c2cccc(C(=O)O)c2)n1
InChIInChI=1S/C20H17Cl2N3O3/c1-28-20-24-17(13-3-2-4-14(9-13)19(26)27)11-18(25-20)23-8-7-12-5-6-15(21)10-16(12)22/h2-6,9-11H,7-8H2,1H3,(H,26,27)(H,23,24,25)
InChIKeyBDUACRVWCKJSNP-UHFFFAOYSA-N
XLogP4.81
TPSA84.34 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.28
LogP ≤ 54.81
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-[6-[2-(2,4-dichlorophenyl)ethylamino]-2-methoxypyrimidin-4-yl]benzoic acid?
The IUPAC name of 3-[6-[2-(2,4-dichlorophenyl)ethylamino]-2-methoxypyrimidin-4-yl]benzoic acid (CID 53320527) is 3-[6-[2-(2,4-dichlorophenyl)ethylamino]-2-methoxypyrimidin-4-yl]benzoic acid.
What is the SMILES notation for 3-[6-[2-(2,4-dichlorophenyl)ethylamino]-2-methoxypyrimidin-4-yl]benzoic acid?
The canonical SMILES for 3-[6-[2-(2,4-dichlorophenyl)ethylamino]-2-methoxypyrimidin-4-yl]benzoic acid is COc1nc(NCCc2ccc(Cl)cc2Cl)cc(-c2cccc(C(=O)O)c2)n1.
What is the InChIKey of 3-[6-[2-(2,4-dichlorophenyl)ethylamino]-2-methoxypyrimidin-4-yl]benzoic acid?
The InChIKey is BDUACRVWCKJSNP-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17Cl2N3O3/c1-28-20-24-17(13-3-2-4-14(9-13)19(26)27)11-18(25-20)23-8-7-12-5-6-15(21)10-16(12)22/h2-6,9-11H,7-8H2,1H3,(H,26,27)(H,23,24,25).
What are the key properties of 3-[6-[2-(2,4-dichlorophenyl)ethylamino]-2-methoxypyrimidin-4-yl]benzoic acid?
3-[6-[2-(2,4-dichlorophenyl)ethylamino]-2-methoxypyrimidin-4-yl]benzoic acid has a molecular weight of 418.28 g/mol, XLogP of 4.81, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[6-[2-(2,4-dichlorophenyl)ethylamino]-2-methoxypyrimidin-4-yl]benzoic acid is sourced from PubChem (CID 53320527), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).