2-(difluoromethyl)-1H-pyrimidine-4,6-dione

C5H4F2N2O2 — CID 59343580

IUPAC2-(difluoromethyl)-1H-pyrimidine-4,6-dione
SMILESO=C1CC(=O)NC(C(F)F)=N1
InChIInChI=1S/C5H4F2N2O2/c6-4(7)5-8-2(10)1-3(11)9-5/h4H,1H2,(H,8,9,10,11)
InChIKeyCYVNOHJNGLCXLT-UHFFFAOYSA-N
MW162.09 g/mol
LogP-0.30
Rot. Bonds1

About 2-(difluoromethyl)-1H-pyrimidine-4,6-dione

2-(difluoromethyl)-1H-pyrimidine-4,6-dione (PubChem CID 59343580) has the molecular formula C5H4F2N2O2 and a molecular weight of 162.09 g/mol. Its IUPAC name is 2-(difluoromethyl)-1H-pyrimidine-4,6-dione.

Molecular Properties

Compound Name2-(difluoromethyl)-1H-pyrimidine-4,6-dione
PubChem CID59343580
Molecular FormulaC5H4F2N2O2
Molecular Weight162.09 g/mol
Exact Mass162.02
IUPAC Name2-(difluoromethyl)-1H-pyrimidine-4,6-dione
SMILESO=C1CC(=O)NC(C(F)F)=N1
InChIInChI=1S/C5H4F2N2O2/c6-4(7)5-8-2(10)1-3(11)9-5/h4H,1H2,(H,8,9,10,11)
InChIKeyCYVNOHJNGLCXLT-UHFFFAOYSA-N
XLogP-0.30
TPSA58.53 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500162.09
LogP ≤ 5-0.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

2-Methyl-4,6-pyrimidinedione
CID 580924
2-(Trifluoromethyl)pyrimidine-4,6(1H,5H)-dione
CID 59343554
2-(trifluoromethyl)-4,5-dihydro-1H-pyrimidin-3-ium-6-one
CID 173379004
2-(trifluoromethyl)-4,5-dihydro-1H-pyrimidin-6-one
CID 25210504
5-fluoro-2-methyl-1H-pyrimidine-4,6-dione
CID 77520036
2-(2-Aminoethyl)-5-fluoro-1,4,5,6-tetrahydropyrimidine-4,6-dione
CID 80550490
2-(Aminomethyl)-5-fluoro-1,4,5,6-tetrahydropyrimidine-4,6-dione
CID 80551003
2-(5-fluoro-4,6-dioxo-1H-pyrimidin-2-yl)acetamide
CID 84074890
2-ethyl-1H-pyrimidine-4,6-dione
CID 23031994

Frequently Asked Questions

What is the IUPAC name of 2-(difluoromethyl)-1H-pyrimidine-4,6-dione?
The IUPAC name of 2-(difluoromethyl)-1H-pyrimidine-4,6-dione (CID 59343580) is 2-(difluoromethyl)-1H-pyrimidine-4,6-dione.
What is the SMILES notation for 2-(difluoromethyl)-1H-pyrimidine-4,6-dione?
The canonical SMILES for 2-(difluoromethyl)-1H-pyrimidine-4,6-dione is O=C1CC(=O)NC(C(F)F)=N1.
What is the InChIKey of 2-(difluoromethyl)-1H-pyrimidine-4,6-dione?
The InChIKey is CYVNOHJNGLCXLT-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H4F2N2O2/c6-4(7)5-8-2(10)1-3(11)9-5/h4H,1H2,(H,8,9,10,11).
What are the key properties of 2-(difluoromethyl)-1H-pyrimidine-4,6-dione?
2-(difluoromethyl)-1H-pyrimidine-4,6-dione has a molecular weight of 162.09 g/mol, XLogP of -0.30, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(difluoromethyl)-1H-pyrimidine-4,6-dione is sourced from PubChem (CID 59343580), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).