1-[(2-bromo-5-fluorophenyl)methyl]-6-chloro-3-methylpyrimidine-2,4-dione

C12H9BrClFN2O2 — CID 70306235

IUPAC1-[(2-bromo-5-fluorophenyl)methyl]-6-chloro-3-methylpyrimidine-2,4-dione
SMILESCn1c(=O)cc(Cl)n(Cc2cc(F)ccc2Br)c1=O
InChIInChI=1S/C12H9BrClFN2O2/c1-16-11(18)5-10(14)17(12(16)19)6-7-4-8(15)2-3-9(7)13/h2-5H,6H2,1H3
InChIKeyLMBRFMAOJOBUNG-UHFFFAOYSA-N
MW347.57 g/mol
LogP2.15
Rot. Bonds2

About 1-[(2-bromo-5-fluorophenyl)methyl]-6-chloro-3-methylpyrimidine-2,4-dione

1-[(2-bromo-5-fluorophenyl)methyl]-6-chloro-3-methylpyrimidine-2,4-dione (PubChem CID 70306235) has the molecular formula C12H9BrClFN2O2 and a molecular weight of 347.57 g/mol. Its IUPAC name is 1-[(2-bromo-5-fluorophenyl)methyl]-6-chloro-3-methylpyrimidine-2,4-dione.

Molecular Properties

Compound Name1-[(2-bromo-5-fluorophenyl)methyl]-6-chloro-3-methylpyrimidine-2,4-dione
PubChem CID70306235
Molecular FormulaC12H9BrClFN2O2
Molecular Weight347.57 g/mol
Exact Mass345.95
IUPAC Name1-[(2-bromo-5-fluorophenyl)methyl]-6-chloro-3-methylpyrimidine-2,4-dione
SMILESCn1c(=O)cc(Cl)n(Cc2cc(F)ccc2Br)c1=O
InChIInChI=1S/C12H9BrClFN2O2/c1-16-11(18)5-10(14)17(12(16)19)6-7-4-8(15)2-3-9(7)13/h2-5H,6H2,1H3
InChIKeyLMBRFMAOJOBUNG-UHFFFAOYSA-N
XLogP2.15
TPSA44.00 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.57
LogP ≤ 52.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-[(2-bromo-5-fluorophenyl)methyl]-6-chloro-3-methylpyrimidine-2,4-dione?
The IUPAC name of 1-[(2-bromo-5-fluorophenyl)methyl]-6-chloro-3-methylpyrimidine-2,4-dione (CID 70306235) is 1-[(2-bromo-5-fluorophenyl)methyl]-6-chloro-3-methylpyrimidine-2,4-dione.
What is the SMILES notation for 1-[(2-bromo-5-fluorophenyl)methyl]-6-chloro-3-methylpyrimidine-2,4-dione?
The canonical SMILES for 1-[(2-bromo-5-fluorophenyl)methyl]-6-chloro-3-methylpyrimidine-2,4-dione is Cn1c(=O)cc(Cl)n(Cc2cc(F)ccc2Br)c1=O.
What is the InChIKey of 1-[(2-bromo-5-fluorophenyl)methyl]-6-chloro-3-methylpyrimidine-2,4-dione?
The InChIKey is LMBRFMAOJOBUNG-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H9BrClFN2O2/c1-16-11(18)5-10(14)17(12(16)19)6-7-4-8(15)2-3-9(7)13/h2-5H,6H2,1H3.
What are the key properties of 1-[(2-bromo-5-fluorophenyl)methyl]-6-chloro-3-methylpyrimidine-2,4-dione?
1-[(2-bromo-5-fluorophenyl)methyl]-6-chloro-3-methylpyrimidine-2,4-dione has a molecular weight of 347.57 g/mol, XLogP of 2.15, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2-bromo-5-fluorophenyl)methyl]-6-chloro-3-methylpyrimidine-2,4-dione is sourced from PubChem (CID 70306235), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).