4-[(5-bromo-6-oxopyrimidin-1-yl)methyl]-3-fluorobenzamide

C12H9BrFN3O2 — CID 66308705

IUPAC4-[(5-bromo-6-oxopyrimidin-1-yl)methyl]-3-fluorobenzamide
SMILESNC(=O)c1ccc(Cn2cncc(Br)c2=O)c(F)c1
InChIInChI=1S/C12H9BrFN3O2/c13-9-4-16-6-17(12(9)19)5-8-2-1-7(11(15)18)3-10(8)14/h1-4,6H,5H2,(H2,15,18)
InChIKeyQIVZSXKBIOAEQH-UHFFFAOYSA-N
MW326.13 g/mol
LogP1.29
Rot. Bonds3

About 4-[(5-bromo-6-oxopyrimidin-1-yl)methyl]-3-fluorobenzamide

4-[(5-bromo-6-oxopyrimidin-1-yl)methyl]-3-fluorobenzamide (PubChem CID 66308705) has the molecular formula C12H9BrFN3O2 and a molecular weight of 326.13 g/mol. Its IUPAC name is 4-[(5-bromo-6-oxopyrimidin-1-yl)methyl]-3-fluorobenzamide.

Molecular Properties

Compound Name4-[(5-bromo-6-oxopyrimidin-1-yl)methyl]-3-fluorobenzamide
PubChem CID66308705
Molecular FormulaC12H9BrFN3O2
Molecular Weight326.13 g/mol
Exact Mass324.99
IUPAC Name4-[(5-bromo-6-oxopyrimidin-1-yl)methyl]-3-fluorobenzamide
SMILESNC(=O)c1ccc(Cn2cncc(Br)c2=O)c(F)c1
InChIInChI=1S/C12H9BrFN3O2/c13-9-4-16-6-17(12(9)19)5-8-2-1-7(11(15)18)3-10(8)14/h1-4,6H,5H2,(H2,15,18)
InChIKeyQIVZSXKBIOAEQH-UHFFFAOYSA-N
XLogP1.29
TPSA77.98 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.13
LogP ≤ 51.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

4-[(3-bromo-2-oxo-1-pyridinyl)methyl]-3-fluorobenzamide
CID 114761112
4-[(5-bromo-6-oxopyrimidin-1-yl)methyl]-3-fluorobenzonitrile
CID 66309151
5-bromo-3-[(2-fluorophenyl)methyl]pyrimidin-4-one
CID 66310417
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
4-[(5-bromo-3-methyl-2-oxo-1-pyridinyl)methyl]-3-fluorobenzamide
CID 83133649
3-fluoro-4-[(2-oxopyrimidin-1-yl)methyl]benzamide
CID 116618428
2-[2-[(5-bromo-6-oxopyrimidin-1-yl)methyl]phenyl]acetic acid
CID 115461232
3-[(3-amino-2-fluorophenyl)methyl]-5-bromopyrimidin-4-one
CID 107347719
3-[(4-amino-2-fluorophenyl)methyl]-5-iodopyrimidin-4-one
CID 66308828
2-[(5-bromo-6-oxopyrimidin-1-yl)methyl]-4-fluorobenzonitrile
CID 113257370
4-[(6-bromoindol-1-yl)methyl]-3-fluorobenzamide
CID 116621806

Frequently Asked Questions

What is the IUPAC name of 4-[(5-bromo-6-oxopyrimidin-1-yl)methyl]-3-fluorobenzamide?
The IUPAC name of 4-[(5-bromo-6-oxopyrimidin-1-yl)methyl]-3-fluorobenzamide (CID 66308705) is 4-[(5-bromo-6-oxopyrimidin-1-yl)methyl]-3-fluorobenzamide.
What is the SMILES notation for 4-[(5-bromo-6-oxopyrimidin-1-yl)methyl]-3-fluorobenzamide?
The canonical SMILES for 4-[(5-bromo-6-oxopyrimidin-1-yl)methyl]-3-fluorobenzamide is NC(=O)c1ccc(Cn2cncc(Br)c2=O)c(F)c1.
What is the InChIKey of 4-[(5-bromo-6-oxopyrimidin-1-yl)methyl]-3-fluorobenzamide?
The InChIKey is QIVZSXKBIOAEQH-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H9BrFN3O2/c13-9-4-16-6-17(12(9)19)5-8-2-1-7(11(15)18)3-10(8)14/h1-4,6H,5H2,(H2,15,18).
What are the key properties of 4-[(5-bromo-6-oxopyrimidin-1-yl)methyl]-3-fluorobenzamide?
4-[(5-bromo-6-oxopyrimidin-1-yl)methyl]-3-fluorobenzamide has a molecular weight of 326.13 g/mol, XLogP of 1.29, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(5-bromo-6-oxopyrimidin-1-yl)methyl]-3-fluorobenzamide is sourced from PubChem (CID 66308705), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).