[3-[5-bromo-4-[(2,4-difluorophenyl)methoxy]-2-methyl-6-oxopyrimidin-1-yl]phenyl]methylcarbamic acid

C20H16BrF2N3O4 — CID 21089249

IUPAC[3-[5-bromo-4-[(2,4-difluorophenyl)methoxy]-2-methyl-6-oxopyrimidin-1-yl]phenyl]methylcarbamic acid
SMILESCc1nc(OCc2ccc(F)cc2F)c(Br)c(=O)n1-c1cccc(CNC(=O)O)c1
InChIInChI=1S/C20H16BrF2N3O4/c1-11-25-18(30-10-13-5-6-14(22)8-16(13)23)17(21)19(27)26(11)15-4-2-3-12(7-15)9-24-20(28)29/h2-8,24H,9-10H2,1H3,(H,28,29)
InChIKeyYKNIVYXYWDEHBF-UHFFFAOYSA-N
MW480.27 g/mol
LogP3.93
Rot. Bonds6

About [3-[5-bromo-4-[(2,4-difluorophenyl)methoxy]-2-methyl-6-oxopyrimidin-1-yl]phenyl]methylcarbamic acid

[3-[5-bromo-4-[(2,4-difluorophenyl)methoxy]-2-methyl-6-oxopyrimidin-1-yl]phenyl]methylcarbamic acid (PubChem CID 21089249) has the molecular formula C20H16BrF2N3O4 and a molecular weight of 480.27 g/mol. Its IUPAC name is [3-[5-bromo-4-[(2,4-difluorophenyl)methoxy]-2-methyl-6-oxopyrimidin-1-yl]phenyl]methylcarbamic acid.

Molecular Properties

Compound Name[3-[5-bromo-4-[(2,4-difluorophenyl)methoxy]-2-methyl-6-oxopyrimidin-1-yl]phenyl]methylcarbamic acid
PubChem CID21089249
Molecular FormulaC20H16BrF2N3O4
Molecular Weight480.27 g/mol
Exact Mass479.03
IUPAC Name[3-[5-bromo-4-[(2,4-difluorophenyl)methoxy]-2-methyl-6-oxopyrimidin-1-yl]phenyl]methylcarbamic acid
SMILESCc1nc(OCc2ccc(F)cc2F)c(Br)c(=O)n1-c1cccc(CNC(=O)O)c1
InChIInChI=1S/C20H16BrF2N3O4/c1-11-25-18(30-10-13-5-6-14(22)8-16(13)23)17(21)19(27)26(11)15-4-2-3-12(7-15)9-24-20(28)29/h2-8,24H,9-10H2,1H3,(H,28,29)
InChIKeyYKNIVYXYWDEHBF-UHFFFAOYSA-N
XLogP3.93
TPSA93.45 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500480.27
LogP ≤ 53.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of [3-[5-bromo-4-[(2,4-difluorophenyl)methoxy]-2-methyl-6-oxopyrimidin-1-yl]phenyl]methylcarbamic acid?
The IUPAC name of [3-[5-bromo-4-[(2,4-difluorophenyl)methoxy]-2-methyl-6-oxopyrimidin-1-yl]phenyl]methylcarbamic acid (CID 21089249) is [3-[5-bromo-4-[(2,4-difluorophenyl)methoxy]-2-methyl-6-oxopyrimidin-1-yl]phenyl]methylcarbamic acid.
What is the SMILES notation for [3-[5-bromo-4-[(2,4-difluorophenyl)methoxy]-2-methyl-6-oxopyrimidin-1-yl]phenyl]methylcarbamic acid?
The canonical SMILES for [3-[5-bromo-4-[(2,4-difluorophenyl)methoxy]-2-methyl-6-oxopyrimidin-1-yl]phenyl]methylcarbamic acid is Cc1nc(OCc2ccc(F)cc2F)c(Br)c(=O)n1-c1cccc(CNC(=O)O)c1.
What is the InChIKey of [3-[5-bromo-4-[(2,4-difluorophenyl)methoxy]-2-methyl-6-oxopyrimidin-1-yl]phenyl]methylcarbamic acid?
The InChIKey is YKNIVYXYWDEHBF-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H16BrF2N3O4/c1-11-25-18(30-10-13-5-6-14(22)8-16(13)23)17(21)19(27)26(11)15-4-2-3-12(7-15)9-24-20(28)29/h2-8,24H,9-10H2,1H3,(H,28,29).
What are the key properties of [3-[5-bromo-4-[(2,4-difluorophenyl)methoxy]-2-methyl-6-oxopyrimidin-1-yl]phenyl]methylcarbamic acid?
[3-[5-bromo-4-[(2,4-difluorophenyl)methoxy]-2-methyl-6-oxopyrimidin-1-yl]phenyl]methylcarbamic acid has a molecular weight of 480.27 g/mol, XLogP of 3.93, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[5-bromo-4-[(2,4-difluorophenyl)methoxy]-2-methyl-6-oxopyrimidin-1-yl]phenyl]methylcarbamic acid is sourced from PubChem (CID 21089249), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).