3-bromo-4-[(2,4-difluorophenyl)methoxy-(2-methoxypyrimidin-4-yl)methyl]-6-methyl-1H-pyridin-2-one;2,2,2-trifluoroacetic acid

C21H17BrF5N3O5 — CID 87676413

IUPAC3-bromo-4-[(2,4-difluorophenyl)methoxy-(2-methoxypyrimidin-4-yl)methyl]-6-methyl-1H-pyridin-2-one;2,2,2-trifluoroacetic acid
SMILESCOc1nccc(C(OCc2ccc(F)cc2F)c2cc(C)[nH]c(=O)c2Br)n1.O=C(O)C(F)(F)F
InChIInChI=1S/C19H16BrF2N3O3.C2HF3O2/c1-10-7-13(16(20)18(26)24-10)17(15-5-6-23-19(25-15)27-2)28-9-11-3-4-12(21)8-14(11)22;3-2(4,5)1(6)7/h3-8,17H,9H2,1-2H3,(H,24,26);(H,6,7)
InChIKeyCZJMTHRUZGHRNC-UHFFFAOYSA-N
MW566.28 g/mol
LogP4.46
Rot. Bonds6

About 3-bromo-4-[(2,4-difluorophenyl)methoxy-(2-methoxypyrimidin-4-yl)methyl]-6-methyl-1H-pyridin-2-one;2,2,2-trifluoroacetic acid

3-bromo-4-[(2,4-difluorophenyl)methoxy-(2-methoxypyrimidin-4-yl)methyl]-6-methyl-1H-pyridin-2-one;2,2,2-trifluoroacetic acid (PubChem CID 87676413) has the molecular formula C21H17BrF5N3O5 and a molecular weight of 566.28 g/mol. Its IUPAC name is 3-bromo-4-[(2,4-difluorophenyl)methoxy-(2-methoxypyrimidin-4-yl)methyl]-6-methyl-1H-pyridin-2-one;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name3-bromo-4-[(2,4-difluorophenyl)methoxy-(2-methoxypyrimidin-4-yl)methyl]-6-methyl-1H-pyridin-2-one;2,2,2-trifluoroacetic acid
PubChem CID87676413
Molecular FormulaC21H17BrF5N3O5
Molecular Weight566.28 g/mol
Exact Mass565.03
IUPAC Name3-bromo-4-[(2,4-difluorophenyl)methoxy-(2-methoxypyrimidin-4-yl)methyl]-6-methyl-1H-pyridin-2-one;2,2,2-trifluoroacetic acid
SMILESCOc1nccc(C(OCc2ccc(F)cc2F)c2cc(C)[nH]c(=O)c2Br)n1.O=C(O)C(F)(F)F
InChIInChI=1S/C19H16BrF2N3O3.C2HF3O2/c1-10-7-13(16(20)18(26)24-10)17(15-5-6-23-19(25-15)27-2)28-9-11-3-4-12(21)8-14(11)22;3-2(4,5)1(6)7/h3-8,17H,9H2,1-2H3,(H,24,26);(H,6,7)
InChIKeyCZJMTHRUZGHRNC-UHFFFAOYSA-N
XLogP4.46
TPSA114.40 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500566.28
LogP ≤ 54.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 3-bromo-4-[(2,4-difluorophenyl)methoxy-(2-methoxypyrimidin-4-yl)methyl]-6-methyl-1H-pyridin-2-one;2,2,2-trifluoroacetic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-bromo-4-[(2,4-difluorophenyl)methoxy-(2-methoxypyrimidin-4-yl)methyl]-6-methyl-1H-pyridin-2-one;2,2,2-trifluoroacetic acid?
The IUPAC name of 3-bromo-4-[(2,4-difluorophenyl)methoxy-(2-methoxypyrimidin-4-yl)methyl]-6-methyl-1H-pyridin-2-one;2,2,2-trifluoroacetic acid (CID 87676413) is 3-bromo-4-[(2,4-difluorophenyl)methoxy-(2-methoxypyrimidin-4-yl)methyl]-6-methyl-1H-pyridin-2-one;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 3-bromo-4-[(2,4-difluorophenyl)methoxy-(2-methoxypyrimidin-4-yl)methyl]-6-methyl-1H-pyridin-2-one;2,2,2-trifluoroacetic acid?
The canonical SMILES for 3-bromo-4-[(2,4-difluorophenyl)methoxy-(2-methoxypyrimidin-4-yl)methyl]-6-methyl-1H-pyridin-2-one;2,2,2-trifluoroacetic acid is COc1nccc(C(OCc2ccc(F)cc2F)c2cc(C)[nH]c(=O)c2Br)n1.O=C(O)C(F)(F)F.
What is the InChIKey of 3-bromo-4-[(2,4-difluorophenyl)methoxy-(2-methoxypyrimidin-4-yl)methyl]-6-methyl-1H-pyridin-2-one;2,2,2-trifluoroacetic acid?
The InChIKey is CZJMTHRUZGHRNC-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H16BrF2N3O3.C2HF3O2/c1-10-7-13(16(20)18(26)24-10)17(15-5-6-23-19(25-15)27-2)28-9-11-3-4-12(21)8-14(11)22;3-2(4,5)1(6)7/h3-8,17H,9H2,1-2H3,(H,24,26);(H,6,7).
What are the key properties of 3-bromo-4-[(2,4-difluorophenyl)methoxy-(2-methoxypyrimidin-4-yl)methyl]-6-methyl-1H-pyridin-2-one;2,2,2-trifluoroacetic acid?
3-bromo-4-[(2,4-difluorophenyl)methoxy-(2-methoxypyrimidin-4-yl)methyl]-6-methyl-1H-pyridin-2-one;2,2,2-trifluoroacetic acid has a molecular weight of 566.28 g/mol, XLogP of 4.46, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-4-[(2,4-difluorophenyl)methoxy-(2-methoxypyrimidin-4-yl)methyl]-6-methyl-1H-pyridin-2-one;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 87676413), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).