5-[3-(difluoromethyl)-5-isocyanophenoxy]-4-(1,1,2,2-tetrafluoroethyl)-1H-pyrimidin-6-one

C14H7F6N3O2 — CID 163587605

IUPAC5-[3-(difluoromethyl)-5-isocyanophenoxy]-4-(1,1,2,2-tetrafluoroethyl)-1H-pyrimidin-6-one
SMILES[C-]#[N+]c1cc(Oc2c(C(F)(F)C(F)F)nc[nH]c2=O)cc(C(F)F)c1
InChIInChI=1S/C14H7F6N3O2/c1-21-7-2-6(11(15)16)3-8(4-7)25-9-10(14(19,20)13(17)18)22-5-23-12(9)24/h2-5,11,13H,(H,22,23,24)
InChIKeyGMUHYSNQSPJWDD-UHFFFAOYSA-N
MW363.22 g/mol
LogP4.41
Rot. Bonds5

About 5-[3-(difluoromethyl)-5-isocyanophenoxy]-4-(1,1,2,2-tetrafluoroethyl)-1H-pyrimidin-6-one

5-[3-(difluoromethyl)-5-isocyanophenoxy]-4-(1,1,2,2-tetrafluoroethyl)-1H-pyrimidin-6-one (PubChem CID 163587605) has the molecular formula C14H7F6N3O2 and a molecular weight of 363.22 g/mol. Its IUPAC name is 5-[3-(difluoromethyl)-5-isocyanophenoxy]-4-(1,1,2,2-tetrafluoroethyl)-1H-pyrimidin-6-one.

Molecular Properties

Compound Name5-[3-(difluoromethyl)-5-isocyanophenoxy]-4-(1,1,2,2-tetrafluoroethyl)-1H-pyrimidin-6-one
PubChem CID163587605
Molecular FormulaC14H7F6N3O2
Molecular Weight363.22 g/mol
Exact Mass363.04
IUPAC Name5-[3-(difluoromethyl)-5-isocyanophenoxy]-4-(1,1,2,2-tetrafluoroethyl)-1H-pyrimidin-6-one
SMILES[C-]#[N+]c1cc(Oc2c(C(F)(F)C(F)F)nc[nH]c2=O)cc(C(F)F)c1
InChIInChI=1S/C14H7F6N3O2/c1-21-7-2-6(11(15)16)3-8(4-7)25-9-10(14(19,20)13(17)18)22-5-23-12(9)24/h2-5,11,13H,(H,22,23,24)
InChIKeyGMUHYSNQSPJWDD-UHFFFAOYSA-N
XLogP4.41
TPSA59.34 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.22
LogP ≤ 54.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'Perfluorinated_chain', 'substructure': 'N/A'}

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Related Compounds

5-[3-(difluoromethyl)-5-isocyanophenoxy]-3-[(2-methyl-6-oxo-1H-pyrimidin-5-yl)methyl]-6-(1,1,2,2-tetrafluoroethyl)pyrimidin-4-one
CID 163805981
2-[4-bromo-3-[3-(difluoromethyl)-5-isocyanophenoxy]-2-fluorophenyl]acetic acid
CID 58855810
5-(3-amino-5-chlorophenoxy)-4-(trifluoromethyl)-1H-pyrimidin-6-one
CID 137067512
5-[[3-[3-(difluoromethyl)-5-isocyanophenoxy]-4-ethyl-2-fluorophenyl]methyl]-2-methyl-4H-pyrazol-3-one
CID 58403771
5-chloro-2-fluoro-3-[[6-oxo-4-(trifluoromethyl)-1H-pyrimidin-5-yl]oxy]benzonitrile;ethane
CID 177324610
5-chloro-2-methyl-3-[[6-oxo-4-(1,1,2,2,2-pentafluoroethyl)-1H-pyrimidin-5-yl]oxy]benzonitrile
CID 177324589
(7-isocyano-4-oxo-3H-quinazolin-5-yl)boronic acid
CID 135597676
5-fluoro-4-(1,1,2,2,2-pentafluoroethyl)-1H-pyrimidin-6-one
CID 151504081
5-methoxy-4-[3-(trifluoromethyl)phenoxy]-1H-pyrimidin-6-one
CID 103241247
5-bromo-4-(1,1-difluoroethyl)-1H-pyrimidin-6-one
CID 136931250
5-bromo-4-(1,1,2,2,2-pentafluoroethyl)-1H-pyrimidin-6-one
CID 135997677
5-chloro-4-(2-fluoropropan-2-yl)-1H-pyrimidin-6-one
CID 135627623

Frequently Asked Questions

What is the IUPAC name of 5-[3-(difluoromethyl)-5-isocyanophenoxy]-4-(1,1,2,2-tetrafluoroethyl)-1H-pyrimidin-6-one?
The IUPAC name of 5-[3-(difluoromethyl)-5-isocyanophenoxy]-4-(1,1,2,2-tetrafluoroethyl)-1H-pyrimidin-6-one (CID 163587605) is 5-[3-(difluoromethyl)-5-isocyanophenoxy]-4-(1,1,2,2-tetrafluoroethyl)-1H-pyrimidin-6-one.
What is the SMILES notation for 5-[3-(difluoromethyl)-5-isocyanophenoxy]-4-(1,1,2,2-tetrafluoroethyl)-1H-pyrimidin-6-one?
The canonical SMILES for 5-[3-(difluoromethyl)-5-isocyanophenoxy]-4-(1,1,2,2-tetrafluoroethyl)-1H-pyrimidin-6-one is [C-]#[N+]c1cc(Oc2c(C(F)(F)C(F)F)nc[nH]c2=O)cc(C(F)F)c1.
What is the InChIKey of 5-[3-(difluoromethyl)-5-isocyanophenoxy]-4-(1,1,2,2-tetrafluoroethyl)-1H-pyrimidin-6-one?
The InChIKey is GMUHYSNQSPJWDD-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H7F6N3O2/c1-21-7-2-6(11(15)16)3-8(4-7)25-9-10(14(19,20)13(17)18)22-5-23-12(9)24/h2-5,11,13H,(H,22,23,24).
What are the key properties of 5-[3-(difluoromethyl)-5-isocyanophenoxy]-4-(1,1,2,2-tetrafluoroethyl)-1H-pyrimidin-6-one?
5-[3-(difluoromethyl)-5-isocyanophenoxy]-4-(1,1,2,2-tetrafluoroethyl)-1H-pyrimidin-6-one has a molecular weight of 363.22 g/mol, XLogP of 4.41, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[3-(difluoromethyl)-5-isocyanophenoxy]-4-(1,1,2,2-tetrafluoroethyl)-1H-pyrimidin-6-one is sourced from PubChem (CID 163587605), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).