5-bromo-3-(4,4-difluorocyclohexyl)pyrimidin-4-one

C10H11BrF2N2O — CID 170791729

IUPAC5-bromo-3-(4,4-difluorocyclohexyl)pyrimidin-4-one
SMILESO=c1c(Br)cncn1C1CCC(F)(F)CC1
InChIInChI=1S/C10H11BrF2N2O/c11-8-5-14-6-15(9(8)16)7-1-3-10(12,13)4-2-7/h5-7H,1-4H2
InChIKeyOBZXNVXOESXTOX-UHFFFAOYSA-N
MW293.11 g/mol
LogP2.76
Rot. Bonds1

About 5-bromo-3-(4,4-difluorocyclohexyl)pyrimidin-4-one

5-bromo-3-(4,4-difluorocyclohexyl)pyrimidin-4-one (PubChem CID 170791729) has the molecular formula C10H11BrF2N2O and a molecular weight of 293.11 g/mol. Its IUPAC name is 5-bromo-3-(4,4-difluorocyclohexyl)pyrimidin-4-one.

Molecular Properties

Compound Name5-bromo-3-(4,4-difluorocyclohexyl)pyrimidin-4-one
PubChem CID170791729
Molecular FormulaC10H11BrF2N2O
Molecular Weight293.11 g/mol
Exact Mass292.00
IUPAC Name5-bromo-3-(4,4-difluorocyclohexyl)pyrimidin-4-one
SMILESO=c1c(Br)cncn1C1CCC(F)(F)CC1
InChIInChI=1S/C10H11BrF2N2O/c11-8-5-14-6-15(9(8)16)7-1-3-10(12,13)4-2-7/h5-7H,1-4H2
InChIKeyOBZXNVXOESXTOX-UHFFFAOYSA-N
XLogP2.76
TPSA34.89 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.11
LogP ≤ 52.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 5-bromo-3-(4,4-difluorocyclohexyl)pyrimidin-4-one?
The IUPAC name of 5-bromo-3-(4,4-difluorocyclohexyl)pyrimidin-4-one (CID 170791729) is 5-bromo-3-(4,4-difluorocyclohexyl)pyrimidin-4-one.
What is the SMILES notation for 5-bromo-3-(4,4-difluorocyclohexyl)pyrimidin-4-one?
The canonical SMILES for 5-bromo-3-(4,4-difluorocyclohexyl)pyrimidin-4-one is O=c1c(Br)cncn1C1CCC(F)(F)CC1.
What is the InChIKey of 5-bromo-3-(4,4-difluorocyclohexyl)pyrimidin-4-one?
The InChIKey is OBZXNVXOESXTOX-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H11BrF2N2O/c11-8-5-14-6-15(9(8)16)7-1-3-10(12,13)4-2-7/h5-7H,1-4H2.
What are the key properties of 5-bromo-3-(4,4-difluorocyclohexyl)pyrimidin-4-one?
5-bromo-3-(4,4-difluorocyclohexyl)pyrimidin-4-one has a molecular weight of 293.11 g/mol, XLogP of 2.76, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-3-(4,4-difluorocyclohexyl)pyrimidin-4-one is sourced from PubChem (CID 170791729), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).