3-benzyl-6-(2-bromoethyl)-5-fluoropyrimidin-4-one

C13H12BrFN2O — CID 54525814

IUPAC3-benzyl-6-(2-bromoethyl)-5-fluoropyrimidin-4-one
SMILESO=c1c(F)c(CCBr)ncn1Cc1ccccc1
InChIInChI=1S/C13H12BrFN2O/c14-7-6-11-12(15)13(18)17(9-16-11)8-10-4-2-1-3-5-10/h1-5,9H,6-8H2
InChIKeyYTANSBJDDLXNFR-UHFFFAOYSA-N
MW311.15 g/mol
LogP2.37
Rot. Bonds4

About 3-benzyl-6-(2-bromoethyl)-5-fluoropyrimidin-4-one

3-benzyl-6-(2-bromoethyl)-5-fluoropyrimidin-4-one (PubChem CID 54525814) has the molecular formula C13H12BrFN2O and a molecular weight of 311.15 g/mol. Its IUPAC name is 3-benzyl-6-(2-bromoethyl)-5-fluoropyrimidin-4-one.

Molecular Properties

Compound Name3-benzyl-6-(2-bromoethyl)-5-fluoropyrimidin-4-one
PubChem CID54525814
Molecular FormulaC13H12BrFN2O
Molecular Weight311.15 g/mol
Exact Mass310.01
IUPAC Name3-benzyl-6-(2-bromoethyl)-5-fluoropyrimidin-4-one
SMILESO=c1c(F)c(CCBr)ncn1Cc1ccccc1
InChIInChI=1S/C13H12BrFN2O/c14-7-6-11-12(15)13(18)17(9-16-11)8-10-4-2-1-3-5-10/h1-5,9H,6-8H2
InChIKeyYTANSBJDDLXNFR-UHFFFAOYSA-N
XLogP2.37
TPSA34.89 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.15
LogP ≤ 52.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

N'-[1-[(4-fluorophenyl)methyl]-4-methyl-6-oxopyrimidin-2-yl]-N,N-dimethylmethanimidamide
CID 9657452
3-Benzylpyrimidin-4-one
CID 295853
2-(4-fluorophenyl)-5-hydro-6H,7H,8H,9H,10H-pyrimidino[1,2-a]azaperhydroepin-4-one
CID 5241364
3-(2-fluorobenzyl)-6-(4-fluorophenyl)pyrimidin-4(3H)-one
CID 30868590
6-(4-fluorophenyl)-3-(2-methylbenzyl)pyrimidin-4(3H)-one
CID 30868595
3-methyl-6-phenylpyrimidin-4(3H)-one
CID 23319637
3-benzyl-6-phenylpyrimidin-4(3H)-one
CID 30462700
N-benzyl-N-ethyl-2-(4-methyl-6-oxopyrimidin-1(6H)-yl)acetamide
CID 45496961
(E)-N'-{1-[(4-fluorophenyl)methyl]-4-methyl-6-oxo-1,6-dihydropyrimidin-2-yl}-N,N-dimethylmethanimidamide
CID 4318557
7-Bromo-2-[[(3-fluorophenyl)methyl-methylamino]methyl]pyrido[1,2-a]pyrimidin-4-one
CID 8908783
6-(4-fluorophenyl)-3-methylpyrimidin-4(3H)-one
CID 30462905
6-(4-fluorophenyl)-3-(2-(piperidin-1-yl)ethyl)pyrimidin-4(3H)-one
CID 30462951

Frequently Asked Questions

What is the IUPAC name of 3-benzyl-6-(2-bromoethyl)-5-fluoropyrimidin-4-one?
The IUPAC name of 3-benzyl-6-(2-bromoethyl)-5-fluoropyrimidin-4-one (CID 54525814) is 3-benzyl-6-(2-bromoethyl)-5-fluoropyrimidin-4-one.
What is the SMILES notation for 3-benzyl-6-(2-bromoethyl)-5-fluoropyrimidin-4-one?
The canonical SMILES for 3-benzyl-6-(2-bromoethyl)-5-fluoropyrimidin-4-one is O=c1c(F)c(CCBr)ncn1Cc1ccccc1.
What is the InChIKey of 3-benzyl-6-(2-bromoethyl)-5-fluoropyrimidin-4-one?
The InChIKey is YTANSBJDDLXNFR-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12BrFN2O/c14-7-6-11-12(15)13(18)17(9-16-11)8-10-4-2-1-3-5-10/h1-5,9H,6-8H2.
What are the key properties of 3-benzyl-6-(2-bromoethyl)-5-fluoropyrimidin-4-one?
3-benzyl-6-(2-bromoethyl)-5-fluoropyrimidin-4-one has a molecular weight of 311.15 g/mol, XLogP of 2.37, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-benzyl-6-(2-bromoethyl)-5-fluoropyrimidin-4-one is sourced from PubChem (CID 54525814), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).