2-[[3-(difluoromethoxy)phenyl]methylsulfanyl]-5-(oxan-2-yloxy)-1H-pyrimidin-6-one

C17H18F2N2O4S — CID 71186046

IUPAC2-[[3-(difluoromethoxy)phenyl]methylsulfanyl]-5-(oxan-2-yloxy)-1H-pyrimidin-6-one
SMILESO=c1[nH]c(SCc2cccc(OC(F)F)c2)ncc1OC1CCCCO1
InChIInChI=1S/C17H18F2N2O4S/c18-16(19)24-12-5-3-4-11(8-12)10-26-17-20-9-13(15(22)21-17)25-14-6-1-2-7-23-14/h3-5,8-9,14,16H,1-2,6-7,10H2,(H,20,21,22)
InChIKeySDKGFQBDEAPELO-UHFFFAOYSA-N
MW384.40 g/mol
LogP3.57
Rot. Bonds7

About 2-[[3-(difluoromethoxy)phenyl]methylsulfanyl]-5-(oxan-2-yloxy)-1H-pyrimidin-6-one

2-[[3-(difluoromethoxy)phenyl]methylsulfanyl]-5-(oxan-2-yloxy)-1H-pyrimidin-6-one (PubChem CID 71186046) has the molecular formula C17H18F2N2O4S and a molecular weight of 384.40 g/mol. Its IUPAC name is 2-[[3-(difluoromethoxy)phenyl]methylsulfanyl]-5-(oxan-2-yloxy)-1H-pyrimidin-6-one.

Molecular Properties

Compound Name2-[[3-(difluoromethoxy)phenyl]methylsulfanyl]-5-(oxan-2-yloxy)-1H-pyrimidin-6-one
PubChem CID71186046
Molecular FormulaC17H18F2N2O4S
Molecular Weight384.40 g/mol
Exact Mass384.10
IUPAC Name2-[[3-(difluoromethoxy)phenyl]methylsulfanyl]-5-(oxan-2-yloxy)-1H-pyrimidin-6-one
SMILESO=c1[nH]c(SCc2cccc(OC(F)F)c2)ncc1OC1CCCCO1
InChIInChI=1S/C17H18F2N2O4S/c18-16(19)24-12-5-3-4-11(8-12)10-26-17-20-9-13(15(22)21-17)25-14-6-1-2-7-23-14/h3-5,8-9,14,16H,1-2,6-7,10H2,(H,20,21,22)
InChIKeySDKGFQBDEAPELO-UHFFFAOYSA-N
XLogP3.57
TPSA73.44 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.40
LogP ≤ 53.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[[3-(difluoromethoxy)phenyl]methylsulfanyl]-5-(oxan-2-yloxy)-1H-pyrimidin-6-one?
The IUPAC name of 2-[[3-(difluoromethoxy)phenyl]methylsulfanyl]-5-(oxan-2-yloxy)-1H-pyrimidin-6-one (CID 71186046) is 2-[[3-(difluoromethoxy)phenyl]methylsulfanyl]-5-(oxan-2-yloxy)-1H-pyrimidin-6-one.
What is the SMILES notation for 2-[[3-(difluoromethoxy)phenyl]methylsulfanyl]-5-(oxan-2-yloxy)-1H-pyrimidin-6-one?
The canonical SMILES for 2-[[3-(difluoromethoxy)phenyl]methylsulfanyl]-5-(oxan-2-yloxy)-1H-pyrimidin-6-one is O=c1[nH]c(SCc2cccc(OC(F)F)c2)ncc1OC1CCCCO1.
What is the InChIKey of 2-[[3-(difluoromethoxy)phenyl]methylsulfanyl]-5-(oxan-2-yloxy)-1H-pyrimidin-6-one?
The InChIKey is SDKGFQBDEAPELO-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18F2N2O4S/c18-16(19)24-12-5-3-4-11(8-12)10-26-17-20-9-13(15(22)21-17)25-14-6-1-2-7-23-14/h3-5,8-9,14,16H,1-2,6-7,10H2,(H,20,21,22).
What are the key properties of 2-[[3-(difluoromethoxy)phenyl]methylsulfanyl]-5-(oxan-2-yloxy)-1H-pyrimidin-6-one?
2-[[3-(difluoromethoxy)phenyl]methylsulfanyl]-5-(oxan-2-yloxy)-1H-pyrimidin-6-one has a molecular weight of 384.40 g/mol, XLogP of 3.57, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[3-(difluoromethoxy)phenyl]methylsulfanyl]-5-(oxan-2-yloxy)-1H-pyrimidin-6-one is sourced from PubChem (CID 71186046), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).