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

C13H11BrClFN2O — CID 136847698

IUPAC4-(4-bromo-3-chloro-2-fluorophenyl)-5-propan-2-yl-1H-pyrimidin-6-one
SMILESCC(C)c1c(-c2ccc(Br)c(Cl)c2F)nc[nH]c1=O
InChIInChI=1S/C13H11BrClFN2O/c1-6(2)9-12(17-5-18-13(9)19)7-3-4-8(14)10(15)11(7)16/h3-6H,1-2H3,(H,17,18,19)
InChIKeyYWFRDNHJXUURNV-UHFFFAOYSA-N
MW345.60 g/mol
LogP4.12
Rot. Bonds2

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

4-(4-bromo-3-chloro-2-fluorophenyl)-5-propan-2-yl-1H-pyrimidin-6-one (PubChem CID 136847698) 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-propan-2-yl-1H-pyrimidin-6-one.

Molecular Properties

Compound Name4-(4-bromo-3-chloro-2-fluorophenyl)-5-propan-2-yl-1H-pyrimidin-6-one
PubChem CID136847698
Molecular FormulaC13H11BrClFN2O
Molecular Weight345.60 g/mol
Exact Mass343.97
IUPAC Name4-(4-bromo-3-chloro-2-fluorophenyl)-5-propan-2-yl-1H-pyrimidin-6-one
SMILESCC(C)c1c(-c2ccc(Br)c(Cl)c2F)nc[nH]c1=O
InChIInChI=1S/C13H11BrClFN2O/c1-6(2)9-12(17-5-18-13(9)19)7-3-4-8(14)10(15)11(7)16/h3-6H,1-2H3,(H,17,18,19)
InChIKeyYWFRDNHJXUURNV-UHFFFAOYSA-N
XLogP4.12
TPSA45.75 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.60
LogP ≤ 54.12
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-propan-2-yl-1H-pyrimidin-6-one?
The IUPAC name of 4-(4-bromo-3-chloro-2-fluorophenyl)-5-propan-2-yl-1H-pyrimidin-6-one (CID 136847698) is 4-(4-bromo-3-chloro-2-fluorophenyl)-5-propan-2-yl-1H-pyrimidin-6-one.
What is the SMILES notation for 4-(4-bromo-3-chloro-2-fluorophenyl)-5-propan-2-yl-1H-pyrimidin-6-one?
The canonical SMILES for 4-(4-bromo-3-chloro-2-fluorophenyl)-5-propan-2-yl-1H-pyrimidin-6-one is CC(C)c1c(-c2ccc(Br)c(Cl)c2F)nc[nH]c1=O.
What is the InChIKey of 4-(4-bromo-3-chloro-2-fluorophenyl)-5-propan-2-yl-1H-pyrimidin-6-one?
The InChIKey is YWFRDNHJXUURNV-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11BrClFN2O/c1-6(2)9-12(17-5-18-13(9)19)7-3-4-8(14)10(15)11(7)16/h3-6H,1-2H3,(H,17,18,19).
What are the key properties of 4-(4-bromo-3-chloro-2-fluorophenyl)-5-propan-2-yl-1H-pyrimidin-6-one?
4-(4-bromo-3-chloro-2-fluorophenyl)-5-propan-2-yl-1H-pyrimidin-6-one has a molecular weight of 345.60 g/mol, XLogP of 4.12, 2 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-propan-2-yl-1H-pyrimidin-6-one is sourced from PubChem (CID 136847698), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).