methyl N-[[5-[[3-bromo-4-[(2,4-difluorophenyl)methoxy]-6-methyl-2-oxo-1-pyridinyl]methyl]pyrazin-2-yl]methyl]-N-methylcarbamate

C22H21BrF2N4O4 — CID 21035374

IUPACmethyl N-[[5-[[3-bromo-4-[(2,4-difluorophenyl)methoxy]-6-methyl-2-oxo-1-pyridinyl]methyl]pyrazin-2-yl]methyl]-N-methylcarbamate
SMILESCOC(=O)N(C)Cc1cnc(Cn2c(C)cc(OCc3ccc(F)cc3F)c(Br)c2=O)cn1
InChIInChI=1S/C22H21BrF2N4O4/c1-13-6-19(33-12-14-4-5-15(24)7-18(14)25)20(23)21(30)29(13)11-17-9-26-16(8-27-17)10-28(2)22(31)32-3/h4-9H,10-12H2,1-3H3
InChIKeyRCNCSVQWNRIXDY-UHFFFAOYSA-N
MW523.33 g/mol
LogP3.81
Rot. Bonds7

About methyl N-[[5-[[3-bromo-4-[(2,4-difluorophenyl)methoxy]-6-methyl-2-oxo-1-pyridinyl]methyl]pyrazin-2-yl]methyl]-N-methylcarbamate

methyl N-[[5-[[3-bromo-4-[(2,4-difluorophenyl)methoxy]-6-methyl-2-oxo-1-pyridinyl]methyl]pyrazin-2-yl]methyl]-N-methylcarbamate (PubChem CID 21035374) has the molecular formula C22H21BrF2N4O4 and a molecular weight of 523.33 g/mol. Its IUPAC name is methyl N-[[5-[[3-bromo-4-[(2,4-difluorophenyl)methoxy]-6-methyl-2-oxo-1-pyridinyl]methyl]pyrazin-2-yl]methyl]-N-methylcarbamate.

Molecular Properties

Compound Namemethyl N-[[5-[[3-bromo-4-[(2,4-difluorophenyl)methoxy]-6-methyl-2-oxo-1-pyridinyl]methyl]pyrazin-2-yl]methyl]-N-methylcarbamate
PubChem CID21035374
Molecular FormulaC22H21BrF2N4O4
Molecular Weight523.33 g/mol
Exact Mass522.07
IUPAC Namemethyl N-[[5-[[3-bromo-4-[(2,4-difluorophenyl)methoxy]-6-methyl-2-oxo-1-pyridinyl]methyl]pyrazin-2-yl]methyl]-N-methylcarbamate
SMILESCOC(=O)N(C)Cc1cnc(Cn2c(C)cc(OCc3ccc(F)cc3F)c(Br)c2=O)cn1
InChIInChI=1S/C22H21BrF2N4O4/c1-13-6-19(33-12-14-4-5-15(24)7-18(14)25)20(23)21(30)29(13)11-17-9-26-16(8-27-17)10-28(2)22(31)32-3/h4-9H,10-12H2,1-3H3
InChIKeyRCNCSVQWNRIXDY-UHFFFAOYSA-N
XLogP3.81
TPSA86.55 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500523.33
LogP ≤ 53.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of methyl N-[[5-[[3-bromo-4-[(2,4-difluorophenyl)methoxy]-6-methyl-2-oxo-1-pyridinyl]methyl]pyrazin-2-yl]methyl]-N-methylcarbamate?
The IUPAC name of methyl N-[[5-[[3-bromo-4-[(2,4-difluorophenyl)methoxy]-6-methyl-2-oxo-1-pyridinyl]methyl]pyrazin-2-yl]methyl]-N-methylcarbamate (CID 21035374) is methyl N-[[5-[[3-bromo-4-[(2,4-difluorophenyl)methoxy]-6-methyl-2-oxo-1-pyridinyl]methyl]pyrazin-2-yl]methyl]-N-methylcarbamate.
What is the SMILES notation for methyl N-[[5-[[3-bromo-4-[(2,4-difluorophenyl)methoxy]-6-methyl-2-oxo-1-pyridinyl]methyl]pyrazin-2-yl]methyl]-N-methylcarbamate?
The canonical SMILES for methyl N-[[5-[[3-bromo-4-[(2,4-difluorophenyl)methoxy]-6-methyl-2-oxo-1-pyridinyl]methyl]pyrazin-2-yl]methyl]-N-methylcarbamate is COC(=O)N(C)Cc1cnc(Cn2c(C)cc(OCc3ccc(F)cc3F)c(Br)c2=O)cn1.
What is the InChIKey of methyl N-[[5-[[3-bromo-4-[(2,4-difluorophenyl)methoxy]-6-methyl-2-oxo-1-pyridinyl]methyl]pyrazin-2-yl]methyl]-N-methylcarbamate?
The InChIKey is RCNCSVQWNRIXDY-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21BrF2N4O4/c1-13-6-19(33-12-14-4-5-15(24)7-18(14)25)20(23)21(30)29(13)11-17-9-26-16(8-27-17)10-28(2)22(31)32-3/h4-9H,10-12H2,1-3H3.
What are the key properties of methyl N-[[5-[[3-bromo-4-[(2,4-difluorophenyl)methoxy]-6-methyl-2-oxo-1-pyridinyl]methyl]pyrazin-2-yl]methyl]-N-methylcarbamate?
methyl N-[[5-[[3-bromo-4-[(2,4-difluorophenyl)methoxy]-6-methyl-2-oxo-1-pyridinyl]methyl]pyrazin-2-yl]methyl]-N-methylcarbamate has a molecular weight of 523.33 g/mol, XLogP of 3.81, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl N-[[5-[[3-bromo-4-[(2,4-difluorophenyl)methoxy]-6-methyl-2-oxo-1-pyridinyl]methyl]pyrazin-2-yl]methyl]-N-methylcarbamate is sourced from PubChem (CID 21035374), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).