[2-[[5-bromo-1-(2,6-difluorophenyl)-2-methyl-6-oxopyrimidin-4-yl]oxymethyl]-5-fluorophenyl]methyl-ethylcarbamic acid

C22H19BrF3N3O4 — CID 69440305

IUPAC[2-[[5-bromo-1-(2,6-difluorophenyl)-2-methyl-6-oxopyrimidin-4-yl]oxymethyl]-5-fluorophenyl]methyl-ethylcarbamic acid
SMILESCCN(Cc1cc(F)ccc1COc1nc(C)n(-c2c(F)cccc2F)c(=O)c1Br)C(=O)O
InChIInChI=1S/C22H19BrF3N3O4/c1-3-28(22(31)32)10-14-9-15(24)8-7-13(14)11-33-20-18(23)21(30)29(12(2)27-20)19-16(25)5-4-6-17(19)26/h4-9H,3,10-11H2,1-2H3,(H,31,32)
InChIKeyPFTPUBURELDXTI-UHFFFAOYSA-N
MW526.31 g/mol
LogP4.80
Rot. Bonds7

About [2-[[5-bromo-1-(2,6-difluorophenyl)-2-methyl-6-oxopyrimidin-4-yl]oxymethyl]-5-fluorophenyl]methyl-ethylcarbamic acid

[2-[[5-bromo-1-(2,6-difluorophenyl)-2-methyl-6-oxopyrimidin-4-yl]oxymethyl]-5-fluorophenyl]methyl-ethylcarbamic acid (PubChem CID 69440305) has the molecular formula C22H19BrF3N3O4 and a molecular weight of 526.31 g/mol. Its IUPAC name is [2-[[5-bromo-1-(2,6-difluorophenyl)-2-methyl-6-oxopyrimidin-4-yl]oxymethyl]-5-fluorophenyl]methyl-ethylcarbamic acid.

Molecular Properties

Compound Name[2-[[5-bromo-1-(2,6-difluorophenyl)-2-methyl-6-oxopyrimidin-4-yl]oxymethyl]-5-fluorophenyl]methyl-ethylcarbamic acid
PubChem CID69440305
Molecular FormulaC22H19BrF3N3O4
Molecular Weight526.31 g/mol
Exact Mass525.05
IUPAC Name[2-[[5-bromo-1-(2,6-difluorophenyl)-2-methyl-6-oxopyrimidin-4-yl]oxymethyl]-5-fluorophenyl]methyl-ethylcarbamic acid
SMILESCCN(Cc1cc(F)ccc1COc1nc(C)n(-c2c(F)cccc2F)c(=O)c1Br)C(=O)O
InChIInChI=1S/C22H19BrF3N3O4/c1-3-28(22(31)32)10-14-9-15(24)8-7-13(14)11-33-20-18(23)21(30)29(12(2)27-20)19-16(25)5-4-6-17(19)26/h4-9H,3,10-11H2,1-2H3,(H,31,32)
InChIKeyPFTPUBURELDXTI-UHFFFAOYSA-N
XLogP4.80
TPSA84.66 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500526.31
LogP ≤ 54.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of [2-[[5-bromo-1-(2,6-difluorophenyl)-2-methyl-6-oxopyrimidin-4-yl]oxymethyl]-5-fluorophenyl]methyl-ethylcarbamic acid?
The IUPAC name of [2-[[5-bromo-1-(2,6-difluorophenyl)-2-methyl-6-oxopyrimidin-4-yl]oxymethyl]-5-fluorophenyl]methyl-ethylcarbamic acid (CID 69440305) is [2-[[5-bromo-1-(2,6-difluorophenyl)-2-methyl-6-oxopyrimidin-4-yl]oxymethyl]-5-fluorophenyl]methyl-ethylcarbamic acid.
What is the SMILES notation for [2-[[5-bromo-1-(2,6-difluorophenyl)-2-methyl-6-oxopyrimidin-4-yl]oxymethyl]-5-fluorophenyl]methyl-ethylcarbamic acid?
The canonical SMILES for [2-[[5-bromo-1-(2,6-difluorophenyl)-2-methyl-6-oxopyrimidin-4-yl]oxymethyl]-5-fluorophenyl]methyl-ethylcarbamic acid is CCN(Cc1cc(F)ccc1COc1nc(C)n(-c2c(F)cccc2F)c(=O)c1Br)C(=O)O.
What is the InChIKey of [2-[[5-bromo-1-(2,6-difluorophenyl)-2-methyl-6-oxopyrimidin-4-yl]oxymethyl]-5-fluorophenyl]methyl-ethylcarbamic acid?
The InChIKey is PFTPUBURELDXTI-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19BrF3N3O4/c1-3-28(22(31)32)10-14-9-15(24)8-7-13(14)11-33-20-18(23)21(30)29(12(2)27-20)19-16(25)5-4-6-17(19)26/h4-9H,3,10-11H2,1-2H3,(H,31,32).
What are the key properties of [2-[[5-bromo-1-(2,6-difluorophenyl)-2-methyl-6-oxopyrimidin-4-yl]oxymethyl]-5-fluorophenyl]methyl-ethylcarbamic acid?
[2-[[5-bromo-1-(2,6-difluorophenyl)-2-methyl-6-oxopyrimidin-4-yl]oxymethyl]-5-fluorophenyl]methyl-ethylcarbamic acid has a molecular weight of 526.31 g/mol, XLogP of 4.80, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[[5-bromo-1-(2,6-difluorophenyl)-2-methyl-6-oxopyrimidin-4-yl]oxymethyl]-5-fluorophenyl]methyl-ethylcarbamic acid is sourced from PubChem (CID 69440305), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).