4-(4-bromo-3-chloro-2-fluorophenyl)-5-propyl-1H-pyrimidin-6-one

C13H11BrClFN2O — CID 136847695

IUPAC4-(4-bromo-3-chloro-2-fluorophenyl)-5-propyl-1H-pyrimidin-6-one
SMILESCCCc1c(-c2ccc(Br)c(Cl)c2F)nc[nH]c1=O
InChIInChI=1S/C13H11BrClFN2O/c1-2-3-8-12(17-6-18-13(8)19)7-4-5-9(14)10(15)11(7)16/h4-6H,2-3H2,1H3,(H,17,18,19)
InChIKeyLFDIPYJVEDOXEP-UHFFFAOYSA-N
MW345.60 g/mol
LogP3.94
Rot. Bonds3

About 4-(4-bromo-3-chloro-2-fluorophenyl)-5-propyl-1H-pyrimidin-6-one

4-(4-bromo-3-chloro-2-fluorophenyl)-5-propyl-1H-pyrimidin-6-one (PubChem CID 136847695) has the molecular formula C13H11BrClFN2O and a molecular weight of 345.60 g/mol. Its IUPAC name is 4-(4-bromo-3-chloro-2-fluorophenyl)-5-propyl-1H-pyrimidin-6-one.

Molecular Properties

Compound Name4-(4-bromo-3-chloro-2-fluorophenyl)-5-propyl-1H-pyrimidin-6-one
PubChem CID136847695
Molecular FormulaC13H11BrClFN2O
Molecular Weight345.60 g/mol
Exact Mass343.97
IUPAC Name4-(4-bromo-3-chloro-2-fluorophenyl)-5-propyl-1H-pyrimidin-6-one
SMILESCCCc1c(-c2ccc(Br)c(Cl)c2F)nc[nH]c1=O
InChIInChI=1S/C13H11BrClFN2O/c1-2-3-8-12(17-6-18-13(8)19)7-4-5-9(14)10(15)11(7)16/h4-6H,2-3H2,1H3,(H,17,18,19)
InChIKeyLFDIPYJVEDOXEP-UHFFFAOYSA-N
XLogP3.94
TPSA45.75 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.60
LogP ≤ 53.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-(4-bromo-3-chloro-2-fluorophenyl)-5-propyl-1H-pyrimidin-6-one?
The IUPAC name of 4-(4-bromo-3-chloro-2-fluorophenyl)-5-propyl-1H-pyrimidin-6-one (CID 136847695) is 4-(4-bromo-3-chloro-2-fluorophenyl)-5-propyl-1H-pyrimidin-6-one.
What is the SMILES notation for 4-(4-bromo-3-chloro-2-fluorophenyl)-5-propyl-1H-pyrimidin-6-one?
The canonical SMILES for 4-(4-bromo-3-chloro-2-fluorophenyl)-5-propyl-1H-pyrimidin-6-one is CCCc1c(-c2ccc(Br)c(Cl)c2F)nc[nH]c1=O.
What is the InChIKey of 4-(4-bromo-3-chloro-2-fluorophenyl)-5-propyl-1H-pyrimidin-6-one?
The InChIKey is LFDIPYJVEDOXEP-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11BrClFN2O/c1-2-3-8-12(17-6-18-13(8)19)7-4-5-9(14)10(15)11(7)16/h4-6H,2-3H2,1H3,(H,17,18,19).
What are the key properties of 4-(4-bromo-3-chloro-2-fluorophenyl)-5-propyl-1H-pyrimidin-6-one?
4-(4-bromo-3-chloro-2-fluorophenyl)-5-propyl-1H-pyrimidin-6-one has a molecular weight of 345.60 g/mol, XLogP of 3.94, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-bromo-3-chloro-2-fluorophenyl)-5-propyl-1H-pyrimidin-6-one is sourced from PubChem (CID 136847695), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).