6-chloro-3-(2,2-difluoroethyl)pyrimidin-4-one

C6H5ClF2N2O — CID 114582209

IUPAC6-chloro-3-(2,2-difluoroethyl)pyrimidin-4-one
SMILESO=c1cc(Cl)ncn1CC(F)F
InChIInChI=1S/C6H5ClF2N2O/c7-4-1-6(12)11(3-10-4)2-5(8)9/h1,3,5H,2H2
InChIKeyKMSYWUDLRFOUFI-UHFFFAOYSA-N
MW194.57 g/mol
LogP1.16
Rot. Bonds2

About 6-chloro-3-(2,2-difluoroethyl)pyrimidin-4-one

6-chloro-3-(2,2-difluoroethyl)pyrimidin-4-one (PubChem CID 114582209) has the molecular formula C6H5ClF2N2O and a molecular weight of 194.57 g/mol. Its IUPAC name is 6-chloro-3-(2,2-difluoroethyl)pyrimidin-4-one.

Molecular Properties

Compound Name6-chloro-3-(2,2-difluoroethyl)pyrimidin-4-one
PubChem CID114582209
Molecular FormulaC6H5ClF2N2O
Molecular Weight194.57 g/mol
Exact Mass194.01
IUPAC Name6-chloro-3-(2,2-difluoroethyl)pyrimidin-4-one
SMILESO=c1cc(Cl)ncn1CC(F)F
InChIInChI=1S/C6H5ClF2N2O/c7-4-1-6(12)11(3-10-4)2-5(8)9/h1,3,5H,2H2
InChIKeyKMSYWUDLRFOUFI-UHFFFAOYSA-N
XLogP1.16
TPSA34.89 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500194.57
LogP ≤ 51.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 6-chloro-3-(2,2-difluoroethyl)pyrimidin-4-one?
The IUPAC name of 6-chloro-3-(2,2-difluoroethyl)pyrimidin-4-one (CID 114582209) is 6-chloro-3-(2,2-difluoroethyl)pyrimidin-4-one.
What is the SMILES notation for 6-chloro-3-(2,2-difluoroethyl)pyrimidin-4-one?
The canonical SMILES for 6-chloro-3-(2,2-difluoroethyl)pyrimidin-4-one is O=c1cc(Cl)ncn1CC(F)F.
What is the InChIKey of 6-chloro-3-(2,2-difluoroethyl)pyrimidin-4-one?
The InChIKey is KMSYWUDLRFOUFI-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H5ClF2N2O/c7-4-1-6(12)11(3-10-4)2-5(8)9/h1,3,5H,2H2.
What are the key properties of 6-chloro-3-(2,2-difluoroethyl)pyrimidin-4-one?
6-chloro-3-(2,2-difluoroethyl)pyrimidin-4-one has a molecular weight of 194.57 g/mol, XLogP of 1.16, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-chloro-3-(2,2-difluoroethyl)pyrimidin-4-one is sourced from PubChem (CID 114582209), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).