6-chloro-3-[(3,3-difluorocyclobutyl)methyl]pyrimidin-4-one

C9H9ClF2N2O — CID 130892405

IUPAC6-chloro-3-[(3,3-difluorocyclobutyl)methyl]pyrimidin-4-one
SMILESO=c1cc(Cl)ncn1CC1CC(F)(F)C1
InChIInChI=1S/C9H9ClF2N2O/c10-7-1-8(15)14(5-13-7)4-6-2-9(11,12)3-6/h1,5-6H,2-4H2
InChIKeyRNSCGBQQUOIWHY-UHFFFAOYSA-N
MW234.63 g/mol
LogP1.94
Rot. Bonds2

About 6-chloro-3-[(3,3-difluorocyclobutyl)methyl]pyrimidin-4-one

6-chloro-3-[(3,3-difluorocyclobutyl)methyl]pyrimidin-4-one (PubChem CID 130892405) has the molecular formula C9H9ClF2N2O and a molecular weight of 234.63 g/mol. Its IUPAC name is 6-chloro-3-[(3,3-difluorocyclobutyl)methyl]pyrimidin-4-one.

Molecular Properties

Compound Name6-chloro-3-[(3,3-difluorocyclobutyl)methyl]pyrimidin-4-one
PubChem CID130892405
Molecular FormulaC9H9ClF2N2O
Molecular Weight234.63 g/mol
Exact Mass234.04
IUPAC Name6-chloro-3-[(3,3-difluorocyclobutyl)methyl]pyrimidin-4-one
SMILESO=c1cc(Cl)ncn1CC1CC(F)(F)C1
InChIInChI=1S/C9H9ClF2N2O/c10-7-1-8(15)14(5-13-7)4-6-2-9(11,12)3-6/h1,5-6H,2-4H2
InChIKeyRNSCGBQQUOIWHY-UHFFFAOYSA-N
XLogP1.94
TPSA34.89 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500234.63
LogP ≤ 51.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 6-chloro-3-[(3,3-difluorocyclobutyl)methyl]pyrimidin-4-one?
The IUPAC name of 6-chloro-3-[(3,3-difluorocyclobutyl)methyl]pyrimidin-4-one (CID 130892405) is 6-chloro-3-[(3,3-difluorocyclobutyl)methyl]pyrimidin-4-one.
What is the SMILES notation for 6-chloro-3-[(3,3-difluorocyclobutyl)methyl]pyrimidin-4-one?
The canonical SMILES for 6-chloro-3-[(3,3-difluorocyclobutyl)methyl]pyrimidin-4-one is O=c1cc(Cl)ncn1CC1CC(F)(F)C1.
What is the InChIKey of 6-chloro-3-[(3,3-difluorocyclobutyl)methyl]pyrimidin-4-one?
The InChIKey is RNSCGBQQUOIWHY-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H9ClF2N2O/c10-7-1-8(15)14(5-13-7)4-6-2-9(11,12)3-6/h1,5-6H,2-4H2.
What are the key properties of 6-chloro-3-[(3,3-difluorocyclobutyl)methyl]pyrimidin-4-one?
6-chloro-3-[(3,3-difluorocyclobutyl)methyl]pyrimidin-4-one has a molecular weight of 234.63 g/mol, XLogP of 1.94, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-chloro-3-[(3,3-difluorocyclobutyl)methyl]pyrimidin-4-one is sourced from PubChem (CID 130892405), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).