3-[(3-amino-2-fluorophenyl)methyl]-5-bromopyrimidin-4-one

C11H9BrFN3O — CID 107347719

IUPAC3-[(3-amino-2-fluorophenyl)methyl]-5-bromopyrimidin-4-one
SMILESNc1cccc(Cn2cncc(Br)c2=O)c1F
InChIInChI=1S/C11H9BrFN3O/c12-8-4-15-6-16(11(8)17)5-7-2-1-3-9(14)10(7)13/h1-4,6H,5,14H2
InChIKeyYMJMAODVDNRRQX-UHFFFAOYSA-N
MW298.12 g/mol
LogP1.78
Rot. Bonds2

About 3-[(3-amino-2-fluorophenyl)methyl]-5-bromopyrimidin-4-one

3-[(3-amino-2-fluorophenyl)methyl]-5-bromopyrimidin-4-one (PubChem CID 107347719) has the molecular formula C11H9BrFN3O and a molecular weight of 298.12 g/mol. Its IUPAC name is 3-[(3-amino-2-fluorophenyl)methyl]-5-bromopyrimidin-4-one.

Molecular Properties

Compound Name3-[(3-amino-2-fluorophenyl)methyl]-5-bromopyrimidin-4-one
PubChem CID107347719
Molecular FormulaC11H9BrFN3O
Molecular Weight298.12 g/mol
Exact Mass296.99
IUPAC Name3-[(3-amino-2-fluorophenyl)methyl]-5-bromopyrimidin-4-one
SMILESNc1cccc(Cn2cncc(Br)c2=O)c1F
InChIInChI=1S/C11H9BrFN3O/c12-8-4-15-6-16(11(8)17)5-7-2-1-3-9(14)10(7)13/h1-4,6H,5,14H2
InChIKeyYMJMAODVDNRRQX-UHFFFAOYSA-N
XLogP1.78
TPSA60.91 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.12
LogP ≤ 51.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

5-bromo-3-[(2-fluorophenyl)methyl]pyrimidin-4-one
CID 66310417
2-[2-[(5-bromo-6-oxopyrimidin-1-yl)methyl]phenyl]acetic acid
CID 115461232
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
2-[(5-bromo-6-oxopyrimidin-1-yl)methyl]benzohydrazide
CID 66310221
5-bromo-3-[(2-chloro-6-fluorophenyl)methyl]pyrimidin-4-one
CID 66308093
4-[(5-bromo-6-oxopyrimidin-1-yl)methyl]-3-fluorobenzamide
CID 66308705
5-bromo-3-[(3-chloro-4-pyridinyl)methyl]pyrimidin-4-one
CID 66310203
2-[(5-bromo-6-oxopyrimidin-1-yl)methyl]-4-fluorobenzonitrile
CID 113257370
4-[(5-bromo-6-oxopyrimidin-1-yl)methyl]-3-fluorobenzonitrile
CID 66309151
3-bromo-1-[(2,3-difluorophenyl)methyl]pyridin-2-one
CID 114760822
5-bromo-3-[(1-methylpyrazol-3-yl)methyl]pyrimidin-4-one
CID 82875940

Frequently Asked Questions

What is the IUPAC name of 3-[(3-amino-2-fluorophenyl)methyl]-5-bromopyrimidin-4-one?
The IUPAC name of 3-[(3-amino-2-fluorophenyl)methyl]-5-bromopyrimidin-4-one (CID 107347719) is 3-[(3-amino-2-fluorophenyl)methyl]-5-bromopyrimidin-4-one.
What is the SMILES notation for 3-[(3-amino-2-fluorophenyl)methyl]-5-bromopyrimidin-4-one?
The canonical SMILES for 3-[(3-amino-2-fluorophenyl)methyl]-5-bromopyrimidin-4-one is Nc1cccc(Cn2cncc(Br)c2=O)c1F.
What is the InChIKey of 3-[(3-amino-2-fluorophenyl)methyl]-5-bromopyrimidin-4-one?
The InChIKey is YMJMAODVDNRRQX-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H9BrFN3O/c12-8-4-15-6-16(11(8)17)5-7-2-1-3-9(14)10(7)13/h1-4,6H,5,14H2.
What are the key properties of 3-[(3-amino-2-fluorophenyl)methyl]-5-bromopyrimidin-4-one?
3-[(3-amino-2-fluorophenyl)methyl]-5-bromopyrimidin-4-one has a molecular weight of 298.12 g/mol, XLogP of 1.78, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3-amino-2-fluorophenyl)methyl]-5-bromopyrimidin-4-one is sourced from PubChem (CID 107347719), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).