5-bromo-3-[(3,3-difluorocyclohexyl)methyl]-2-methylpyrimidin-4-one

C12H15BrF2N2O — CID 114224990

IUPAC5-bromo-3-[(3,3-difluorocyclohexyl)methyl]-2-methylpyrimidin-4-one
SMILESCc1ncc(Br)c(=O)n1CC1CCCC(F)(F)C1
InChIInChI=1S/C12H15BrF2N2O/c1-8-16-6-10(13)11(18)17(8)7-9-3-2-4-12(14,15)5-9/h6,9H,2-5,7H2,1H3
InChIKeyPVVRZYPGMSHSTA-UHFFFAOYSA-N
MW321.17 g/mol
LogP3.14
Rot. Bonds2

About 5-bromo-3-[(3,3-difluorocyclohexyl)methyl]-2-methylpyrimidin-4-one

5-bromo-3-[(3,3-difluorocyclohexyl)methyl]-2-methylpyrimidin-4-one (PubChem CID 114224990) has the molecular formula C12H15BrF2N2O and a molecular weight of 321.17 g/mol. Its IUPAC name is 5-bromo-3-[(3,3-difluorocyclohexyl)methyl]-2-methylpyrimidin-4-one.

Molecular Properties

Compound Name5-bromo-3-[(3,3-difluorocyclohexyl)methyl]-2-methylpyrimidin-4-one
PubChem CID114224990
Molecular FormulaC12H15BrF2N2O
Molecular Weight321.17 g/mol
Exact Mass320.03
IUPAC Name5-bromo-3-[(3,3-difluorocyclohexyl)methyl]-2-methylpyrimidin-4-one
SMILESCc1ncc(Br)c(=O)n1CC1CCCC(F)(F)C1
InChIInChI=1S/C12H15BrF2N2O/c1-8-16-6-10(13)11(18)17(8)7-9-3-2-4-12(14,15)5-9/h6,9H,2-5,7H2,1H3
InChIKeyPVVRZYPGMSHSTA-UHFFFAOYSA-N
XLogP3.14
TPSA34.89 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.17
LogP ≤ 53.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 5-bromo-3-[(3,3-difluorocyclohexyl)methyl]-2-methylpyrimidin-4-one?
The IUPAC name of 5-bromo-3-[(3,3-difluorocyclohexyl)methyl]-2-methylpyrimidin-4-one (CID 114224990) is 5-bromo-3-[(3,3-difluorocyclohexyl)methyl]-2-methylpyrimidin-4-one.
What is the SMILES notation for 5-bromo-3-[(3,3-difluorocyclohexyl)methyl]-2-methylpyrimidin-4-one?
The canonical SMILES for 5-bromo-3-[(3,3-difluorocyclohexyl)methyl]-2-methylpyrimidin-4-one is Cc1ncc(Br)c(=O)n1CC1CCCC(F)(F)C1.
What is the InChIKey of 5-bromo-3-[(3,3-difluorocyclohexyl)methyl]-2-methylpyrimidin-4-one?
The InChIKey is PVVRZYPGMSHSTA-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15BrF2N2O/c1-8-16-6-10(13)11(18)17(8)7-9-3-2-4-12(14,15)5-9/h6,9H,2-5,7H2,1H3.
What are the key properties of 5-bromo-3-[(3,3-difluorocyclohexyl)methyl]-2-methylpyrimidin-4-one?
5-bromo-3-[(3,3-difluorocyclohexyl)methyl]-2-methylpyrimidin-4-one has a molecular weight of 321.17 g/mol, XLogP of 3.14, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-3-[(3,3-difluorocyclohexyl)methyl]-2-methylpyrimidin-4-one is sourced from PubChem (CID 114224990), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).