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

C11H12BrClF2N2O — CID 114224998

IUPAC5-bromo-6-chloro-3-[(3,3-difluorocyclohexyl)methyl]pyrimidin-4-one
SMILESO=c1c(Br)c(Cl)ncn1CC1CCCC(F)(F)C1
InChIInChI=1S/C11H12BrClF2N2O/c12-8-9(13)16-6-17(10(8)18)5-7-2-1-3-11(14,15)4-7/h6-7H,1-5H2
InChIKeyXHWAXDQOGJAGTD-UHFFFAOYSA-N
MW341.58 g/mol
LogP3.48
Rot. Bonds2

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

5-bromo-6-chloro-3-[(3,3-difluorocyclohexyl)methyl]pyrimidin-4-one (PubChem CID 114224998) has the molecular formula C11H12BrClF2N2O and a molecular weight of 341.58 g/mol. Its IUPAC name is 5-bromo-6-chloro-3-[(3,3-difluorocyclohexyl)methyl]pyrimidin-4-one.

Molecular Properties

Compound Name5-bromo-6-chloro-3-[(3,3-difluorocyclohexyl)methyl]pyrimidin-4-one
PubChem CID114224998
Molecular FormulaC11H12BrClF2N2O
Molecular Weight341.58 g/mol
Exact Mass339.98
IUPAC Name5-bromo-6-chloro-3-[(3,3-difluorocyclohexyl)methyl]pyrimidin-4-one
SMILESO=c1c(Br)c(Cl)ncn1CC1CCCC(F)(F)C1
InChIInChI=1S/C11H12BrClF2N2O/c12-8-9(13)16-6-17(10(8)18)5-7-2-1-3-11(14,15)4-7/h6-7H,1-5H2
InChIKeyXHWAXDQOGJAGTD-UHFFFAOYSA-N
XLogP3.48
TPSA34.89 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.58
LogP ≤ 53.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 5-bromo-6-chloro-3-[(3,3-difluorocyclohexyl)methyl]pyrimidin-4-one?
The IUPAC name of 5-bromo-6-chloro-3-[(3,3-difluorocyclohexyl)methyl]pyrimidin-4-one (CID 114224998) is 5-bromo-6-chloro-3-[(3,3-difluorocyclohexyl)methyl]pyrimidin-4-one.
What is the SMILES notation for 5-bromo-6-chloro-3-[(3,3-difluorocyclohexyl)methyl]pyrimidin-4-one?
The canonical SMILES for 5-bromo-6-chloro-3-[(3,3-difluorocyclohexyl)methyl]pyrimidin-4-one is O=c1c(Br)c(Cl)ncn1CC1CCCC(F)(F)C1.
What is the InChIKey of 5-bromo-6-chloro-3-[(3,3-difluorocyclohexyl)methyl]pyrimidin-4-one?
The InChIKey is XHWAXDQOGJAGTD-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12BrClF2N2O/c12-8-9(13)16-6-17(10(8)18)5-7-2-1-3-11(14,15)4-7/h6-7H,1-5H2.
What are the key properties of 5-bromo-6-chloro-3-[(3,3-difluorocyclohexyl)methyl]pyrimidin-4-one?
5-bromo-6-chloro-3-[(3,3-difluorocyclohexyl)methyl]pyrimidin-4-one has a molecular weight of 341.58 g/mol, XLogP of 3.48, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-6-chloro-3-[(3,3-difluorocyclohexyl)methyl]pyrimidin-4-one is sourced from PubChem (CID 114224998), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).