2-[3-[6-[(2,2-difluoro-2-phenylethyl)amino]-2-methoxypyrimidin-4-yl]phenyl]-2-methylpropanoic acid

C23H23F2N3O3 — CID 53321679

IUPAC2-[3-[6-[(2,2-difluoro-2-phenylethyl)amino]-2-methoxypyrimidin-4-yl]phenyl]-2-methylpropanoic acid
SMILESCOc1nc(NCC(F)(F)c2ccccc2)cc(-c2cccc(C(C)(C)C(=O)O)c2)n1
InChIInChI=1S/C23H23F2N3O3/c1-22(2,20(29)30)17-11-7-8-15(12-17)18-13-19(28-21(27-18)31-3)26-14-23(24,25)16-9-5-4-6-10-16/h4-13H,14H2,1-3H3,(H,29,30)(H,26,27,28)
InChIKeyMUJSAJMEUKIZNS-UHFFFAOYSA-N
MW427.45 g/mol
LogP4.72
Rot. Bonds8

About 2-[3-[6-[(2,2-difluoro-2-phenylethyl)amino]-2-methoxypyrimidin-4-yl]phenyl]-2-methylpropanoic acid

2-[3-[6-[(2,2-difluoro-2-phenylethyl)amino]-2-methoxypyrimidin-4-yl]phenyl]-2-methylpropanoic acid (PubChem CID 53321679) has the molecular formula C23H23F2N3O3 and a molecular weight of 427.45 g/mol. Its IUPAC name is 2-[3-[6-[(2,2-difluoro-2-phenylethyl)amino]-2-methoxypyrimidin-4-yl]phenyl]-2-methylpropanoic acid.

Molecular Properties

Compound Name2-[3-[6-[(2,2-difluoro-2-phenylethyl)amino]-2-methoxypyrimidin-4-yl]phenyl]-2-methylpropanoic acid
PubChem CID53321679
Molecular FormulaC23H23F2N3O3
Molecular Weight427.45 g/mol
Exact Mass427.17
IUPAC Name2-[3-[6-[(2,2-difluoro-2-phenylethyl)amino]-2-methoxypyrimidin-4-yl]phenyl]-2-methylpropanoic acid
SMILESCOc1nc(NCC(F)(F)c2ccccc2)cc(-c2cccc(C(C)(C)C(=O)O)c2)n1
InChIInChI=1S/C23H23F2N3O3/c1-22(2,20(29)30)17-11-7-8-15(12-17)18-13-19(28-21(27-18)31-3)26-14-23(24,25)16-9-5-4-6-10-16/h4-13H,14H2,1-3H3,(H,29,30)(H,26,27,28)
InChIKeyMUJSAJMEUKIZNS-UHFFFAOYSA-N
XLogP4.72
TPSA84.34 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.45
LogP ≤ 54.72
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-difluoro-2-phenylethyl)amino]-2-methoxypyrimidin-4-yl]phenyl]-2-methylpropanoic acid?
The IUPAC name of 2-[3-[6-[(2,2-difluoro-2-phenylethyl)amino]-2-methoxypyrimidin-4-yl]phenyl]-2-methylpropanoic acid (CID 53321679) is 2-[3-[6-[(2,2-difluoro-2-phenylethyl)amino]-2-methoxypyrimidin-4-yl]phenyl]-2-methylpropanoic acid.
What is the SMILES notation for 2-[3-[6-[(2,2-difluoro-2-phenylethyl)amino]-2-methoxypyrimidin-4-yl]phenyl]-2-methylpropanoic acid?
The canonical SMILES for 2-[3-[6-[(2,2-difluoro-2-phenylethyl)amino]-2-methoxypyrimidin-4-yl]phenyl]-2-methylpropanoic acid is COc1nc(NCC(F)(F)c2ccccc2)cc(-c2cccc(C(C)(C)C(=O)O)c2)n1.
What is the InChIKey of 2-[3-[6-[(2,2-difluoro-2-phenylethyl)amino]-2-methoxypyrimidin-4-yl]phenyl]-2-methylpropanoic acid?
The InChIKey is MUJSAJMEUKIZNS-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23F2N3O3/c1-22(2,20(29)30)17-11-7-8-15(12-17)18-13-19(28-21(27-18)31-3)26-14-23(24,25)16-9-5-4-6-10-16/h4-13H,14H2,1-3H3,(H,29,30)(H,26,27,28).
What are the key properties of 2-[3-[6-[(2,2-difluoro-2-phenylethyl)amino]-2-methoxypyrimidin-4-yl]phenyl]-2-methylpropanoic acid?
2-[3-[6-[(2,2-difluoro-2-phenylethyl)amino]-2-methoxypyrimidin-4-yl]phenyl]-2-methylpropanoic acid has a molecular weight of 427.45 g/mol, XLogP of 4.72, 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-difluoro-2-phenylethyl)amino]-2-methoxypyrimidin-4-yl]phenyl]-2-methylpropanoic acid is sourced from PubChem (CID 53321679), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).