2-[3-[[5-[(2,6-difluoro-3-methoxy-5-methylphenyl)methoxy]pyrimidin-2-yl]amino]phenyl]acetic acid

C21H19F2N3O4 — CID 122605398

IUPAC2-[3-[[5-[(2,6-difluoro-3-methoxy-5-methylphenyl)methoxy]pyrimidin-2-yl]amino]phenyl]acetic acid
SMILESCOc1cc(C)c(F)c(COc2cnc(Nc3cccc(CC(=O)O)c3)nc2)c1F
InChIInChI=1S/C21H19F2N3O4/c1-12-6-17(29-2)20(23)16(19(12)22)11-30-15-9-24-21(25-10-15)26-14-5-3-4-13(7-14)8-18(27)28/h3-7,9-10H,8,11H2,1-2H3,(H,27,28)(H,24,25,26)
InChIKeyOXCAKEMRCPHOAY-UHFFFAOYSA-N
MW415.40 g/mol
LogP4.02
Rot. Bonds8

About 2-[3-[[5-[(2,6-difluoro-3-methoxy-5-methylphenyl)methoxy]pyrimidin-2-yl]amino]phenyl]acetic acid

2-[3-[[5-[(2,6-difluoro-3-methoxy-5-methylphenyl)methoxy]pyrimidin-2-yl]amino]phenyl]acetic acid (PubChem CID 122605398) has the molecular formula C21H19F2N3O4 and a molecular weight of 415.40 g/mol. Its IUPAC name is 2-[3-[[5-[(2,6-difluoro-3-methoxy-5-methylphenyl)methoxy]pyrimidin-2-yl]amino]phenyl]acetic acid.

Molecular Properties

Compound Name2-[3-[[5-[(2,6-difluoro-3-methoxy-5-methylphenyl)methoxy]pyrimidin-2-yl]amino]phenyl]acetic acid
PubChem CID122605398
Molecular FormulaC21H19F2N3O4
Molecular Weight415.40 g/mol
Exact Mass415.13
IUPAC Name2-[3-[[5-[(2,6-difluoro-3-methoxy-5-methylphenyl)methoxy]pyrimidin-2-yl]amino]phenyl]acetic acid
SMILESCOc1cc(C)c(F)c(COc2cnc(Nc3cccc(CC(=O)O)c3)nc2)c1F
InChIInChI=1S/C21H19F2N3O4/c1-12-6-17(29-2)20(23)16(19(12)22)11-30-15-9-24-21(25-10-15)26-14-5-3-4-13(7-14)8-18(27)28/h3-7,9-10H,8,11H2,1-2H3,(H,27,28)(H,24,25,26)
InChIKeyOXCAKEMRCPHOAY-UHFFFAOYSA-N
XLogP4.02
TPSA93.57 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.40
LogP ≤ 54.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[3-[[5-[(2,6-difluoro-3-methoxy-5-methylphenyl)methoxy]pyrimidin-2-yl]amino]phenyl]acetic acid?
The IUPAC name of 2-[3-[[5-[(2,6-difluoro-3-methoxy-5-methylphenyl)methoxy]pyrimidin-2-yl]amino]phenyl]acetic acid (CID 122605398) is 2-[3-[[5-[(2,6-difluoro-3-methoxy-5-methylphenyl)methoxy]pyrimidin-2-yl]amino]phenyl]acetic acid.
What is the SMILES notation for 2-[3-[[5-[(2,6-difluoro-3-methoxy-5-methylphenyl)methoxy]pyrimidin-2-yl]amino]phenyl]acetic acid?
The canonical SMILES for 2-[3-[[5-[(2,6-difluoro-3-methoxy-5-methylphenyl)methoxy]pyrimidin-2-yl]amino]phenyl]acetic acid is COc1cc(C)c(F)c(COc2cnc(Nc3cccc(CC(=O)O)c3)nc2)c1F.
What is the InChIKey of 2-[3-[[5-[(2,6-difluoro-3-methoxy-5-methylphenyl)methoxy]pyrimidin-2-yl]amino]phenyl]acetic acid?
The InChIKey is OXCAKEMRCPHOAY-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19F2N3O4/c1-12-6-17(29-2)20(23)16(19(12)22)11-30-15-9-24-21(25-10-15)26-14-5-3-4-13(7-14)8-18(27)28/h3-7,9-10H,8,11H2,1-2H3,(H,27,28)(H,24,25,26).
What are the key properties of 2-[3-[[5-[(2,6-difluoro-3-methoxy-5-methylphenyl)methoxy]pyrimidin-2-yl]amino]phenyl]acetic acid?
2-[3-[[5-[(2,6-difluoro-3-methoxy-5-methylphenyl)methoxy]pyrimidin-2-yl]amino]phenyl]acetic acid has a molecular weight of 415.40 g/mol, XLogP of 4.02, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[[5-[(2,6-difluoro-3-methoxy-5-methylphenyl)methoxy]pyrimidin-2-yl]amino]phenyl]acetic acid is sourced from PubChem (CID 122605398), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).