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

C11H7BrClFN2O — CID 137000855

IUPAC4-(4-bromo-3-chloro-2-fluorophenyl)-5-methyl-1H-pyrimidin-6-one
SMILESCc1c(-c2ccc(Br)c(Cl)c2F)nc[nH]c1=O
InChIInChI=1S/C11H7BrClFN2O/c1-5-10(15-4-16-11(5)17)6-2-3-7(12)8(13)9(6)14/h2-4H,1H3,(H,15,16,17)
InChIKeyGYWRUJCATCFKQM-UHFFFAOYSA-N
MW317.55 g/mol
LogP3.30
Rot. Bonds1

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

4-(4-bromo-3-chloro-2-fluorophenyl)-5-methyl-1H-pyrimidin-6-one (PubChem CID 137000855) has the molecular formula C11H7BrClFN2O and a molecular weight of 317.55 g/mol. Its IUPAC name is 4-(4-bromo-3-chloro-2-fluorophenyl)-5-methyl-1H-pyrimidin-6-one.

Molecular Properties

Compound Name4-(4-bromo-3-chloro-2-fluorophenyl)-5-methyl-1H-pyrimidin-6-one
PubChem CID137000855
Molecular FormulaC11H7BrClFN2O
Molecular Weight317.55 g/mol
Exact Mass315.94
IUPAC Name4-(4-bromo-3-chloro-2-fluorophenyl)-5-methyl-1H-pyrimidin-6-one
SMILESCc1c(-c2ccc(Br)c(Cl)c2F)nc[nH]c1=O
InChIInChI=1S/C11H7BrClFN2O/c1-5-10(15-4-16-11(5)17)6-2-3-7(12)8(13)9(6)14/h2-4H,1H3,(H,15,16,17)
InChIKeyGYWRUJCATCFKQM-UHFFFAOYSA-N
XLogP3.30
TPSA45.75 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.55
LogP ≤ 53.30
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-methyl-1H-pyrimidin-6-one?
The IUPAC name of 4-(4-bromo-3-chloro-2-fluorophenyl)-5-methyl-1H-pyrimidin-6-one (CID 137000855) is 4-(4-bromo-3-chloro-2-fluorophenyl)-5-methyl-1H-pyrimidin-6-one.
What is the SMILES notation for 4-(4-bromo-3-chloro-2-fluorophenyl)-5-methyl-1H-pyrimidin-6-one?
The canonical SMILES for 4-(4-bromo-3-chloro-2-fluorophenyl)-5-methyl-1H-pyrimidin-6-one is Cc1c(-c2ccc(Br)c(Cl)c2F)nc[nH]c1=O.
What is the InChIKey of 4-(4-bromo-3-chloro-2-fluorophenyl)-5-methyl-1H-pyrimidin-6-one?
The InChIKey is GYWRUJCATCFKQM-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H7BrClFN2O/c1-5-10(15-4-16-11(5)17)6-2-3-7(12)8(13)9(6)14/h2-4H,1H3,(H,15,16,17).
What are the key properties of 4-(4-bromo-3-chloro-2-fluorophenyl)-5-methyl-1H-pyrimidin-6-one?
4-(4-bromo-3-chloro-2-fluorophenyl)-5-methyl-1H-pyrimidin-6-one has a molecular weight of 317.55 g/mol, XLogP of 3.30, 1 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-methyl-1H-pyrimidin-6-one is sourced from PubChem (CID 137000855), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).