2-[3-[6-[2-(2,4-dichlorophenyl)ethylamino]-2-ethylpyrimidin-4-yl]phenyl]-2,2-difluoroacetic acid

C22H19Cl2F2N3O2 — CID 71106615

IUPAC2-[3-[6-[2-(2,4-dichlorophenyl)ethylamino]-2-ethylpyrimidin-4-yl]phenyl]-2,2-difluoroacetic acid
SMILESCCc1nc(NCCc2ccc(Cl)cc2Cl)cc(-c2cccc(C(F)(F)C(=O)O)c2)n1
InChIInChI=1S/C22H19Cl2F2N3O2/c1-2-19-28-18(14-4-3-5-15(10-14)22(25,26)21(30)31)12-20(29-19)27-9-8-13-6-7-16(23)11-17(13)24/h3-7,10-12H,2,8-9H2,1H3,(H,30,31)(H,27,28,29)
InChIKeyANCNUPQRFDWDRT-UHFFFAOYSA-N
MW466.32 g/mol
LogP5.84
Rot. Bonds8

About 2-[3-[6-[2-(2,4-dichlorophenyl)ethylamino]-2-ethylpyrimidin-4-yl]phenyl]-2,2-difluoroacetic acid

2-[3-[6-[2-(2,4-dichlorophenyl)ethylamino]-2-ethylpyrimidin-4-yl]phenyl]-2,2-difluoroacetic acid (PubChem CID 71106615) has the molecular formula C22H19Cl2F2N3O2 and a molecular weight of 466.32 g/mol. Its IUPAC name is 2-[3-[6-[2-(2,4-dichlorophenyl)ethylamino]-2-ethylpyrimidin-4-yl]phenyl]-2,2-difluoroacetic acid.

Molecular Properties

Compound Name2-[3-[6-[2-(2,4-dichlorophenyl)ethylamino]-2-ethylpyrimidin-4-yl]phenyl]-2,2-difluoroacetic acid
PubChem CID71106615
Molecular FormulaC22H19Cl2F2N3O2
Molecular Weight466.32 g/mol
Exact Mass465.08
IUPAC Name2-[3-[6-[2-(2,4-dichlorophenyl)ethylamino]-2-ethylpyrimidin-4-yl]phenyl]-2,2-difluoroacetic acid
SMILESCCc1nc(NCCc2ccc(Cl)cc2Cl)cc(-c2cccc(C(F)(F)C(=O)O)c2)n1
InChIInChI=1S/C22H19Cl2F2N3O2/c1-2-19-28-18(14-4-3-5-15(10-14)22(25,26)21(30)31)12-20(29-19)27-9-8-13-6-7-16(23)11-17(13)24/h3-7,10-12H,2,8-9H2,1H3,(H,30,31)(H,27,28,29)
InChIKeyANCNUPQRFDWDRT-UHFFFAOYSA-N
XLogP5.84
TPSA75.11 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500466.32
LogP ≤ 55.84
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

2-[3-[6-[2-(2,4-dichlorophenyl)ethylamino]-2-methoxypyrimidin-4-yl]phenyl]-N-ethylsulfinyl-2,2-difluoroacetamide
CID 143652168
1-ethoxycarbonyloxyethyl 2-[3-[6-[2-(2,4-dichlorophenyl)ethylamino]-2-methoxypyrimidin-4-yl]phenyl]-2-methylpropanoate;hydrochloride
CID 69070383
carbonic acid;6-(3-cyclopentylphenyl)-N-[2-(2,4-dichlorophenyl)ethyl]-2-methoxypyrimidin-4-amine
CID 70375638
6-N-[2-(2,4-dichlorophenyl)ethyl]-2-N-methylpyridine-2,6-diamine
CID 80785532
2-ethyl-N-propyl-6-(3-propylphenyl)pyrimidin-4-amine
CID 116546086
6-[2-(2,4-dichlorophenyl)ethylamino]-N,N-diethyl-2-methylpyrimidine-4-carboxamide
CID 109373410
3-[2-(2,4-dichlorophenyl)ethylamino]-2,2-dimethylpropanoic acid
CID 79629031
6-chloro-2-ethyl-N-[2-(2-fluorophenyl)ethyl]pyrimidin-4-amine
CID 80936245
4-N-[2-(2,4-dichlorophenyl)ethyl]-2-ethyl-5-methylpyrimidine-4,6-diamine
CID 80980727
2-[2-(2,4-dichlorophenyl)ethylamino]-3-fluorobenzoic acid
CID 63537644
6-chloro-N-[2-(2,4-dichlorophenyl)ethyl]pyrazin-2-amine
CID 47370335
N-[2-(2,4-dichlorophenyl)ethyl]-4-(trifluoromethyl)aniline
CID 63536432

Frequently Asked Questions

What is the IUPAC name of 2-[3-[6-[2-(2,4-dichlorophenyl)ethylamino]-2-ethylpyrimidin-4-yl]phenyl]-2,2-difluoroacetic acid?
The IUPAC name of 2-[3-[6-[2-(2,4-dichlorophenyl)ethylamino]-2-ethylpyrimidin-4-yl]phenyl]-2,2-difluoroacetic acid (CID 71106615) is 2-[3-[6-[2-(2,4-dichlorophenyl)ethylamino]-2-ethylpyrimidin-4-yl]phenyl]-2,2-difluoroacetic acid.
What is the SMILES notation for 2-[3-[6-[2-(2,4-dichlorophenyl)ethylamino]-2-ethylpyrimidin-4-yl]phenyl]-2,2-difluoroacetic acid?
The canonical SMILES for 2-[3-[6-[2-(2,4-dichlorophenyl)ethylamino]-2-ethylpyrimidin-4-yl]phenyl]-2,2-difluoroacetic acid is CCc1nc(NCCc2ccc(Cl)cc2Cl)cc(-c2cccc(C(F)(F)C(=O)O)c2)n1.
What is the InChIKey of 2-[3-[6-[2-(2,4-dichlorophenyl)ethylamino]-2-ethylpyrimidin-4-yl]phenyl]-2,2-difluoroacetic acid?
The InChIKey is ANCNUPQRFDWDRT-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19Cl2F2N3O2/c1-2-19-28-18(14-4-3-5-15(10-14)22(25,26)21(30)31)12-20(29-19)27-9-8-13-6-7-16(23)11-17(13)24/h3-7,10-12H,2,8-9H2,1H3,(H,30,31)(H,27,28,29).
What are the key properties of 2-[3-[6-[2-(2,4-dichlorophenyl)ethylamino]-2-ethylpyrimidin-4-yl]phenyl]-2,2-difluoroacetic acid?
2-[3-[6-[2-(2,4-dichlorophenyl)ethylamino]-2-ethylpyrimidin-4-yl]phenyl]-2,2-difluoroacetic acid has a molecular weight of 466.32 g/mol, XLogP of 5.84, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[6-[2-(2,4-dichlorophenyl)ethylamino]-2-ethylpyrimidin-4-yl]phenyl]-2,2-difluoroacetic acid is sourced from PubChem (CID 71106615), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).