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

C20H18Cl2FN3O3 — CID 69069405

IUPAC3-[6-[2-(2-chloro-6-fluorophenyl)ethylamino]-2-methoxypyrimidin-4-yl]benzoic acid;hydrochloride
SMILESCOc1nc(NCCc2c(F)cccc2Cl)cc(-c2cccc(C(=O)O)c2)n1.Cl
InChIInChI=1S/C20H17ClFN3O3.ClH/c1-28-20-24-17(12-4-2-5-13(10-12)19(26)27)11-18(25-20)23-9-8-14-15(21)6-3-7-16(14)22;/h2-7,10-11H,8-9H2,1H3,(H,26,27)(H,23,24,25);1H
InChIKeyVUYUOIVSOGLPDO-UHFFFAOYSA-N
MW438.29 g/mol
LogP4.72
Rot. Bonds7

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

3-[6-[2-(2-chloro-6-fluorophenyl)ethylamino]-2-methoxypyrimidin-4-yl]benzoic acid;hydrochloride (PubChem CID 69069405) has the molecular formula C20H18Cl2FN3O3 and a molecular weight of 438.29 g/mol. Its IUPAC name is 3-[6-[2-(2-chloro-6-fluorophenyl)ethylamino]-2-methoxypyrimidin-4-yl]benzoic acid;hydrochloride.

Molecular Properties

Compound Name3-[6-[2-(2-chloro-6-fluorophenyl)ethylamino]-2-methoxypyrimidin-4-yl]benzoic acid;hydrochloride
PubChem CID69069405
Molecular FormulaC20H18Cl2FN3O3
Molecular Weight438.29 g/mol
Exact Mass437.07
IUPAC Name3-[6-[2-(2-chloro-6-fluorophenyl)ethylamino]-2-methoxypyrimidin-4-yl]benzoic acid;hydrochloride
SMILESCOc1nc(NCCc2c(F)cccc2Cl)cc(-c2cccc(C(=O)O)c2)n1.Cl
InChIInChI=1S/C20H17ClFN3O3.ClH/c1-28-20-24-17(12-4-2-5-13(10-12)19(26)27)11-18(25-20)23-9-8-14-15(21)6-3-7-16(14)22;/h2-7,10-11H,8-9H2,1H3,(H,26,27)(H,23,24,25);1H
InChIKeyVUYUOIVSOGLPDO-UHFFFAOYSA-N
XLogP4.72
TPSA84.34 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.29
LogP ≤ 54.72
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-chloro-6-fluorophenyl)ethylamino]-2-methoxypyrimidin-4-yl]benzoic acid;hydrochloride?
The IUPAC name of 3-[6-[2-(2-chloro-6-fluorophenyl)ethylamino]-2-methoxypyrimidin-4-yl]benzoic acid;hydrochloride (CID 69069405) is 3-[6-[2-(2-chloro-6-fluorophenyl)ethylamino]-2-methoxypyrimidin-4-yl]benzoic acid;hydrochloride.
What is the SMILES notation for 3-[6-[2-(2-chloro-6-fluorophenyl)ethylamino]-2-methoxypyrimidin-4-yl]benzoic acid;hydrochloride?
The canonical SMILES for 3-[6-[2-(2-chloro-6-fluorophenyl)ethylamino]-2-methoxypyrimidin-4-yl]benzoic acid;hydrochloride is COc1nc(NCCc2c(F)cccc2Cl)cc(-c2cccc(C(=O)O)c2)n1.Cl.
What is the InChIKey of 3-[6-[2-(2-chloro-6-fluorophenyl)ethylamino]-2-methoxypyrimidin-4-yl]benzoic acid;hydrochloride?
The InChIKey is VUYUOIVSOGLPDO-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17ClFN3O3.ClH/c1-28-20-24-17(12-4-2-5-13(10-12)19(26)27)11-18(25-20)23-9-8-14-15(21)6-3-7-16(14)22;/h2-7,10-11H,8-9H2,1H3,(H,26,27)(H,23,24,25);1H.
What are the key properties of 3-[6-[2-(2-chloro-6-fluorophenyl)ethylamino]-2-methoxypyrimidin-4-yl]benzoic acid;hydrochloride?
3-[6-[2-(2-chloro-6-fluorophenyl)ethylamino]-2-methoxypyrimidin-4-yl]benzoic acid;hydrochloride has a molecular weight of 438.29 g/mol, XLogP of 4.72, 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-chloro-6-fluorophenyl)ethylamino]-2-methoxypyrimidin-4-yl]benzoic acid;hydrochloride is sourced from PubChem (CID 69069405), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).