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

C21H17Cl2F2N3O3 — CID 11540010

IUPAC2-[3-[6-[2-(2,4-dichlorophenyl)ethylamino]-2-methoxypyrimidin-4-yl]phenyl]-2,2-difluoroacetic acid
SMILESCOc1nc(NCCc2ccc(Cl)cc2Cl)cc(-c2cccc(C(F)(F)C(=O)O)c2)n1
InChIInChI=1S/C21H17Cl2F2N3O3/c1-31-20-27-17(13-3-2-4-14(9-13)21(24,25)19(29)30)11-18(28-20)26-8-7-12-5-6-15(22)10-16(12)23/h2-6,9-11H,7-8H2,1H3,(H,29,30)(H,26,27,28)
InChIKeyVKRKYQYUIYHBOO-UHFFFAOYSA-N
MW468.29 g/mol
LogP5.29
Rot. Bonds8

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

2-[3-[6-[2-(2,4-dichlorophenyl)ethylamino]-2-methoxypyrimidin-4-yl]phenyl]-2,2-difluoroacetic acid (PubChem CID 11540010) has the molecular formula C21H17Cl2F2N3O3 and a molecular weight of 468.29 g/mol. Its IUPAC name is 2-[3-[6-[2-(2,4-dichlorophenyl)ethylamino]-2-methoxypyrimidin-4-yl]phenyl]-2,2-difluoroacetic acid.

Molecular Properties

Compound Name2-[3-[6-[2-(2,4-dichlorophenyl)ethylamino]-2-methoxypyrimidin-4-yl]phenyl]-2,2-difluoroacetic acid
PubChem CID11540010
Molecular FormulaC21H17Cl2F2N3O3
Molecular Weight468.29 g/mol
Exact Mass467.06
IUPAC Name2-[3-[6-[2-(2,4-dichlorophenyl)ethylamino]-2-methoxypyrimidin-4-yl]phenyl]-2,2-difluoroacetic acid
SMILESCOc1nc(NCCc2ccc(Cl)cc2Cl)cc(-c2cccc(C(F)(F)C(=O)O)c2)n1
InChIInChI=1S/C21H17Cl2F2N3O3/c1-31-20-27-17(13-3-2-4-14(9-13)21(24,25)19(29)30)11-18(28-20)26-8-7-12-5-6-15(22)10-16(12)23/h2-6,9-11H,7-8H2,1H3,(H,29,30)(H,26,27,28)
InChIKeyVKRKYQYUIYHBOO-UHFFFAOYSA-N
XLogP5.29
TPSA84.34 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500468.29
LogP ≤ 55.29
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[3-[6-[2-(2,4-dichlorophenyl)ethylamino]-2-methoxypyrimidin-4-yl]phenyl]-2,2-difluoroacetic acid?
The IUPAC name of 2-[3-[6-[2-(2,4-dichlorophenyl)ethylamino]-2-methoxypyrimidin-4-yl]phenyl]-2,2-difluoroacetic acid (CID 11540010) is 2-[3-[6-[2-(2,4-dichlorophenyl)ethylamino]-2-methoxypyrimidin-4-yl]phenyl]-2,2-difluoroacetic acid.
What is the SMILES notation for 2-[3-[6-[2-(2,4-dichlorophenyl)ethylamino]-2-methoxypyrimidin-4-yl]phenyl]-2,2-difluoroacetic acid?
The canonical SMILES for 2-[3-[6-[2-(2,4-dichlorophenyl)ethylamino]-2-methoxypyrimidin-4-yl]phenyl]-2,2-difluoroacetic acid is COc1nc(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-methoxypyrimidin-4-yl]phenyl]-2,2-difluoroacetic acid?
The InChIKey is VKRKYQYUIYHBOO-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17Cl2F2N3O3/c1-31-20-27-17(13-3-2-4-14(9-13)21(24,25)19(29)30)11-18(28-20)26-8-7-12-5-6-15(22)10-16(12)23/h2-6,9-11H,7-8H2,1H3,(H,29,30)(H,26,27,28).
What are the key properties of 2-[3-[6-[2-(2,4-dichlorophenyl)ethylamino]-2-methoxypyrimidin-4-yl]phenyl]-2,2-difluoroacetic acid?
2-[3-[6-[2-(2,4-dichlorophenyl)ethylamino]-2-methoxypyrimidin-4-yl]phenyl]-2,2-difluoroacetic acid has a molecular weight of 468.29 g/mol, XLogP of 5.29, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[6-[2-(2,4-dichlorophenyl)ethylamino]-2-methoxypyrimidin-4-yl]phenyl]-2,2-difluoroacetic acid is sourced from PubChem (CID 11540010), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).