2-chloro-5-(difluoromethoxy)-1H-pyrimidin-6-one

C5H3ClF2N2O2 — CID 172585407

IUPAC2-chloro-5-(difluoromethoxy)-1H-pyrimidin-6-one
SMILESO=c1[nH]c(Cl)ncc1OC(F)F
InChIInChI=1S/C5H3ClF2N2O2/c6-4-9-1-2(3(11)10-4)12-5(7)8/h1,5H,(H,9,10,11)
InChIKeyAGDZLHUKZRTCEK-UHFFFAOYSA-N
MW196.54 g/mol
LogP1.02
Rot. Bonds2

About 2-chloro-5-(difluoromethoxy)-1H-pyrimidin-6-one

2-chloro-5-(difluoromethoxy)-1H-pyrimidin-6-one (PubChem CID 172585407) has the molecular formula C5H3ClF2N2O2 and a molecular weight of 196.54 g/mol. Its IUPAC name is 2-chloro-5-(difluoromethoxy)-1H-pyrimidin-6-one.

Molecular Properties

Compound Name2-chloro-5-(difluoromethoxy)-1H-pyrimidin-6-one
PubChem CID172585407
Molecular FormulaC5H3ClF2N2O2
Molecular Weight196.54 g/mol
Exact Mass195.99
IUPAC Name2-chloro-5-(difluoromethoxy)-1H-pyrimidin-6-one
SMILESO=c1[nH]c(Cl)ncc1OC(F)F
InChIInChI=1S/C5H3ClF2N2O2/c6-4-9-1-2(3(11)10-4)12-5(7)8/h1,5H,(H,9,10,11)
InChIKeyAGDZLHUKZRTCEK-UHFFFAOYSA-N
XLogP1.02
TPSA54.98 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500196.54
LogP ≤ 51.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-chloro-5-(difluoromethoxy)-1H-pyrimidin-6-one?
The IUPAC name of 2-chloro-5-(difluoromethoxy)-1H-pyrimidin-6-one (CID 172585407) is 2-chloro-5-(difluoromethoxy)-1H-pyrimidin-6-one.
What is the SMILES notation for 2-chloro-5-(difluoromethoxy)-1H-pyrimidin-6-one?
The canonical SMILES for 2-chloro-5-(difluoromethoxy)-1H-pyrimidin-6-one is O=c1[nH]c(Cl)ncc1OC(F)F.
What is the InChIKey of 2-chloro-5-(difluoromethoxy)-1H-pyrimidin-6-one?
The InChIKey is AGDZLHUKZRTCEK-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H3ClF2N2O2/c6-4-9-1-2(3(11)10-4)12-5(7)8/h1,5H,(H,9,10,11).
What are the key properties of 2-chloro-5-(difluoromethoxy)-1H-pyrimidin-6-one?
2-chloro-5-(difluoromethoxy)-1H-pyrimidin-6-one has a molecular weight of 196.54 g/mol, XLogP of 1.02, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-5-(difluoromethoxy)-1H-pyrimidin-6-one is sourced from PubChem (CID 172585407), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).