5-bromo-3-[(3,3-difluorocyclobutyl)methyl]pyrimidin-4-one

C9H9BrF2N2O — CID 130992575

IUPAC5-bromo-3-[(3,3-difluorocyclobutyl)methyl]pyrimidin-4-one
SMILESO=c1c(Br)cncn1CC1CC(F)(F)C1
InChIInChI=1S/C9H9BrF2N2O/c10-7-3-13-5-14(8(7)15)4-6-1-9(11,12)2-6/h3,5-6H,1-2,4H2
InChIKeyWMJNXABEESUKJM-UHFFFAOYSA-N
MW279.08 g/mol
LogP2.05
Rot. Bonds2

About 5-bromo-3-[(3,3-difluorocyclobutyl)methyl]pyrimidin-4-one

5-bromo-3-[(3,3-difluorocyclobutyl)methyl]pyrimidin-4-one (PubChem CID 130992575) has the molecular formula C9H9BrF2N2O and a molecular weight of 279.08 g/mol. Its IUPAC name is 5-bromo-3-[(3,3-difluorocyclobutyl)methyl]pyrimidin-4-one.

Molecular Properties

Compound Name5-bromo-3-[(3,3-difluorocyclobutyl)methyl]pyrimidin-4-one
PubChem CID130992575
Molecular FormulaC9H9BrF2N2O
Molecular Weight279.08 g/mol
Exact Mass277.99
IUPAC Name5-bromo-3-[(3,3-difluorocyclobutyl)methyl]pyrimidin-4-one
SMILESO=c1c(Br)cncn1CC1CC(F)(F)C1
InChIInChI=1S/C9H9BrF2N2O/c10-7-3-13-5-14(8(7)15)4-6-1-9(11,12)2-6/h3,5-6H,1-2,4H2
InChIKeyWMJNXABEESUKJM-UHFFFAOYSA-N
XLogP2.05
TPSA34.89 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.08
LogP ≤ 52.05
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-difluorocyclobutyl)methyl]pyrimidin-4-one?
The IUPAC name of 5-bromo-3-[(3,3-difluorocyclobutyl)methyl]pyrimidin-4-one (CID 130992575) is 5-bromo-3-[(3,3-difluorocyclobutyl)methyl]pyrimidin-4-one.
What is the SMILES notation for 5-bromo-3-[(3,3-difluorocyclobutyl)methyl]pyrimidin-4-one?
The canonical SMILES for 5-bromo-3-[(3,3-difluorocyclobutyl)methyl]pyrimidin-4-one is O=c1c(Br)cncn1CC1CC(F)(F)C1.
What is the InChIKey of 5-bromo-3-[(3,3-difluorocyclobutyl)methyl]pyrimidin-4-one?
The InChIKey is WMJNXABEESUKJM-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H9BrF2N2O/c10-7-3-13-5-14(8(7)15)4-6-1-9(11,12)2-6/h3,5-6H,1-2,4H2.
What are the key properties of 5-bromo-3-[(3,3-difluorocyclobutyl)methyl]pyrimidin-4-one?
5-bromo-3-[(3,3-difluorocyclobutyl)methyl]pyrimidin-4-one has a molecular weight of 279.08 g/mol, XLogP of 2.05, 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-difluorocyclobutyl)methyl]pyrimidin-4-one is sourced from PubChem (CID 130992575), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).