5-bromo-3-[(4-chloro-2,6-difluorophenyl)methyl]pyrimidin-4-one

C11H6BrClF2N2O — CID 68840357

IUPAC5-bromo-3-[(4-chloro-2,6-difluorophenyl)methyl]pyrimidin-4-one
SMILESO=c1c(Br)cncn1Cc1c(F)cc(Cl)cc1F
InChIInChI=1S/C11H6BrClF2N2O/c12-8-3-16-5-17(11(8)18)4-7-9(14)1-6(13)2-10(7)15/h1-3,5H,4H2
InChIKeyDSOQIRWTCRSLQI-UHFFFAOYSA-N
MW335.54 g/mol
LogP2.99
Rot. Bonds2

About 5-bromo-3-[(4-chloro-2,6-difluorophenyl)methyl]pyrimidin-4-one

5-bromo-3-[(4-chloro-2,6-difluorophenyl)methyl]pyrimidin-4-one (PubChem CID 68840357) has the molecular formula C11H6BrClF2N2O and a molecular weight of 335.54 g/mol. Its IUPAC name is 5-bromo-3-[(4-chloro-2,6-difluorophenyl)methyl]pyrimidin-4-one.

Molecular Properties

Compound Name5-bromo-3-[(4-chloro-2,6-difluorophenyl)methyl]pyrimidin-4-one
PubChem CID68840357
Molecular FormulaC11H6BrClF2N2O
Molecular Weight335.54 g/mol
Exact Mass333.93
IUPAC Name5-bromo-3-[(4-chloro-2,6-difluorophenyl)methyl]pyrimidin-4-one
SMILESO=c1c(Br)cncn1Cc1c(F)cc(Cl)cc1F
InChIInChI=1S/C11H6BrClF2N2O/c12-8-3-16-5-17(11(8)18)4-7-9(14)1-6(13)2-10(7)15/h1-3,5H,4H2
InChIKeyDSOQIRWTCRSLQI-UHFFFAOYSA-N
XLogP2.99
TPSA34.89 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.54
LogP ≤ 52.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 5-bromo-3-[(4-chloro-2,6-difluorophenyl)methyl]pyrimidin-4-one?
The IUPAC name of 5-bromo-3-[(4-chloro-2,6-difluorophenyl)methyl]pyrimidin-4-one (CID 68840357) is 5-bromo-3-[(4-chloro-2,6-difluorophenyl)methyl]pyrimidin-4-one.
What is the SMILES notation for 5-bromo-3-[(4-chloro-2,6-difluorophenyl)methyl]pyrimidin-4-one?
The canonical SMILES for 5-bromo-3-[(4-chloro-2,6-difluorophenyl)methyl]pyrimidin-4-one is O=c1c(Br)cncn1Cc1c(F)cc(Cl)cc1F.
What is the InChIKey of 5-bromo-3-[(4-chloro-2,6-difluorophenyl)methyl]pyrimidin-4-one?
The InChIKey is DSOQIRWTCRSLQI-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H6BrClF2N2O/c12-8-3-16-5-17(11(8)18)4-7-9(14)1-6(13)2-10(7)15/h1-3,5H,4H2.
What are the key properties of 5-bromo-3-[(4-chloro-2,6-difluorophenyl)methyl]pyrimidin-4-one?
5-bromo-3-[(4-chloro-2,6-difluorophenyl)methyl]pyrimidin-4-one has a molecular weight of 335.54 g/mol, XLogP of 2.99, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-3-[(4-chloro-2,6-difluorophenyl)methyl]pyrimidin-4-one is sourced from PubChem (CID 68840357), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).