2-[(5-bromo-6-oxopyrimidin-1-yl)methyl]-4-fluorobenzonitrile

C12H7BrFN3O — CID 113257370

IUPAC2-[(5-bromo-6-oxopyrimidin-1-yl)methyl]-4-fluorobenzonitrile
SMILESN#Cc1ccc(F)cc1Cn1cncc(Br)c1=O
InChIInChI=1S/C12H7BrFN3O/c13-11-5-16-7-17(12(11)18)6-9-3-10(14)2-1-8(9)4-15/h1-3,5,7H,6H2
InChIKeyYIVKCOSFAGXWGQ-UHFFFAOYSA-N
MW308.11 g/mol
LogP2.06
Rot. Bonds2

About 2-[(5-bromo-6-oxopyrimidin-1-yl)methyl]-4-fluorobenzonitrile

2-[(5-bromo-6-oxopyrimidin-1-yl)methyl]-4-fluorobenzonitrile (PubChem CID 113257370) has the molecular formula C12H7BrFN3O and a molecular weight of 308.11 g/mol. Its IUPAC name is 2-[(5-bromo-6-oxopyrimidin-1-yl)methyl]-4-fluorobenzonitrile.

Molecular Properties

Compound Name2-[(5-bromo-6-oxopyrimidin-1-yl)methyl]-4-fluorobenzonitrile
PubChem CID113257370
Molecular FormulaC12H7BrFN3O
Molecular Weight308.11 g/mol
Exact Mass306.98
IUPAC Name2-[(5-bromo-6-oxopyrimidin-1-yl)methyl]-4-fluorobenzonitrile
SMILESN#Cc1ccc(F)cc1Cn1cncc(Br)c1=O
InChIInChI=1S/C12H7BrFN3O/c13-11-5-16-7-17(12(11)18)6-9-3-10(14)2-1-8(9)4-15/h1-3,5,7H,6H2
InChIKeyYIVKCOSFAGXWGQ-UHFFFAOYSA-N
XLogP2.06
TPSA58.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.11
LogP ≤ 52.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

4-[(5-bromo-6-oxopyrimidin-1-yl)methyl]-3-fluorobenzonitrile
CID 66309151
4-fluoro-2-[(5-iodo-4-methyl-6-oxopyrimidin-1-yl)methyl]benzonitrile
CID 114014266
2-[(5-bromo-3-methyl-2-oxo-1-pyridinyl)methyl]-4-fluorobenzonitrile
CID 103792117
5-bromo-3-[(5-chloro-2-fluorophenyl)methyl]pyrimidin-4-one
CID 102974911
5-bromo-3-[(5-bromo-2-fluorophenyl)methyl]pyrimidin-4-one
CID 66309355
5-bromo-3-[(2-fluorophenyl)methyl]pyrimidin-4-one
CID 66310417
4-fluoro-2-[(2-oxo-1-pyridinyl)methyl]benzonitrile
CID 103759921
4-[(5-bromo-6-oxopyrimidin-1-yl)methyl]-3-fluorobenzamide
CID 66308705
3-[(3-amino-2-fluorophenyl)methyl]-5-bromopyrimidin-4-one
CID 107347719
4-fluoro-2-[(4-oxo-1-pyridinyl)methyl]benzonitrile
CID 107903050
4-fluoro-2-[(1-oxophthalazin-2-yl)methyl]benzonitrile
CID 103759943
5-bromo-3-[(4-chloro-2,6-difluorophenyl)methyl]pyrimidin-4-one
CID 68840357

Frequently Asked Questions

What is the IUPAC name of 2-[(5-bromo-6-oxopyrimidin-1-yl)methyl]-4-fluorobenzonitrile?
The IUPAC name of 2-[(5-bromo-6-oxopyrimidin-1-yl)methyl]-4-fluorobenzonitrile (CID 113257370) is 2-[(5-bromo-6-oxopyrimidin-1-yl)methyl]-4-fluorobenzonitrile.
What is the SMILES notation for 2-[(5-bromo-6-oxopyrimidin-1-yl)methyl]-4-fluorobenzonitrile?
The canonical SMILES for 2-[(5-bromo-6-oxopyrimidin-1-yl)methyl]-4-fluorobenzonitrile is N#Cc1ccc(F)cc1Cn1cncc(Br)c1=O.
What is the InChIKey of 2-[(5-bromo-6-oxopyrimidin-1-yl)methyl]-4-fluorobenzonitrile?
The InChIKey is YIVKCOSFAGXWGQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H7BrFN3O/c13-11-5-16-7-17(12(11)18)6-9-3-10(14)2-1-8(9)4-15/h1-3,5,7H,6H2.
What are the key properties of 2-[(5-bromo-6-oxopyrimidin-1-yl)methyl]-4-fluorobenzonitrile?
2-[(5-bromo-6-oxopyrimidin-1-yl)methyl]-4-fluorobenzonitrile has a molecular weight of 308.11 g/mol, XLogP of 2.06, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(5-bromo-6-oxopyrimidin-1-yl)methyl]-4-fluorobenzonitrile is sourced from PubChem (CID 113257370), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).