2-(difluoromethyl)-4-hydroxy-5-methyl-1H-pyrimidin-6-one

C6H6F2N2O2 — CID 89394954

IUPAC2-(difluoromethyl)-4-hydroxy-5-methyl-1H-pyrimidin-6-one
SMILESCc1c(O)nc(C(F)F)[nH]c1=O
InChIInChI=1S/C6H6F2N2O2/c1-2-5(11)9-4(3(7)8)10-6(2)12/h3H,1H3,(H2,9,10,11,12)
InChIKeyZRHBQWFQIBDKTP-UHFFFAOYSA-N
MW176.12 g/mol
LogP0.72
Rot. Bonds1

About 2-(difluoromethyl)-4-hydroxy-5-methyl-1H-pyrimidin-6-one

2-(difluoromethyl)-4-hydroxy-5-methyl-1H-pyrimidin-6-one (PubChem CID 89394954) has the molecular formula C6H6F2N2O2 and a molecular weight of 176.12 g/mol. Its IUPAC name is 2-(difluoromethyl)-4-hydroxy-5-methyl-1H-pyrimidin-6-one.

Molecular Properties

Compound Name2-(difluoromethyl)-4-hydroxy-5-methyl-1H-pyrimidin-6-one
PubChem CID89394954
Molecular FormulaC6H6F2N2O2
Molecular Weight176.12 g/mol
Exact Mass176.04
IUPAC Name2-(difluoromethyl)-4-hydroxy-5-methyl-1H-pyrimidin-6-one
SMILESCc1c(O)nc(C(F)F)[nH]c1=O
InChIInChI=1S/C6H6F2N2O2/c1-2-5(11)9-4(3(7)8)10-6(2)12/h3H,1H3,(H2,9,10,11,12)
InChIKeyZRHBQWFQIBDKTP-UHFFFAOYSA-N
XLogP0.72
TPSA65.98 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500176.12
LogP ≤ 50.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-(difluoromethyl)-4-hydroxy-5-methyl-1H-pyrimidin-6-one?
The IUPAC name of 2-(difluoromethyl)-4-hydroxy-5-methyl-1H-pyrimidin-6-one (CID 89394954) is 2-(difluoromethyl)-4-hydroxy-5-methyl-1H-pyrimidin-6-one.
What is the SMILES notation for 2-(difluoromethyl)-4-hydroxy-5-methyl-1H-pyrimidin-6-one?
The canonical SMILES for 2-(difluoromethyl)-4-hydroxy-5-methyl-1H-pyrimidin-6-one is Cc1c(O)nc(C(F)F)[nH]c1=O.
What is the InChIKey of 2-(difluoromethyl)-4-hydroxy-5-methyl-1H-pyrimidin-6-one?
The InChIKey is ZRHBQWFQIBDKTP-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H6F2N2O2/c1-2-5(11)9-4(3(7)8)10-6(2)12/h3H,1H3,(H2,9,10,11,12).
What are the key properties of 2-(difluoromethyl)-4-hydroxy-5-methyl-1H-pyrimidin-6-one?
2-(difluoromethyl)-4-hydroxy-5-methyl-1H-pyrimidin-6-one has a molecular weight of 176.12 g/mol, XLogP of 0.72, 1 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(difluoromethyl)-4-hydroxy-5-methyl-1H-pyrimidin-6-one is sourced from PubChem (CID 89394954), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).