2-[1-[[2-(difluoromethyl)-6-oxo-1H-pyrimidin-5-yl]methyl]-6-oxo-4-(trifluoromethyl)pyrimidin-5-yl]oxybenzonitrile

C18H10F5N5O3 — CID 142795270

IUPAC2-[1-[[2-(difluoromethyl)-6-oxo-1H-pyrimidin-5-yl]methyl]-6-oxo-4-(trifluoromethyl)pyrimidin-5-yl]oxybenzonitrile
SMILESN#Cc1ccccc1Oc1c(C(F)(F)F)ncn(Cc2cnc(C(F)F)[nH]c2=O)c1=O
InChIInChI=1S/C18H10F5N5O3/c19-14(20)15-25-6-10(16(29)27-15)7-28-8-26-13(18(21,22)23)12(17(28)30)31-11-4-2-1-3-9(11)5-24/h1-4,6,8,14H,7H2,(H,25,27,29)
InChIKeyXHXBZPORMBASFX-UHFFFAOYSA-N
MW439.30 g/mol
LogP3.00
Rot. Bonds5

About 2-[1-[[2-(difluoromethyl)-6-oxo-1H-pyrimidin-5-yl]methyl]-6-oxo-4-(trifluoromethyl)pyrimidin-5-yl]oxybenzonitrile

2-[1-[[2-(difluoromethyl)-6-oxo-1H-pyrimidin-5-yl]methyl]-6-oxo-4-(trifluoromethyl)pyrimidin-5-yl]oxybenzonitrile (PubChem CID 142795270) has the molecular formula C18H10F5N5O3 and a molecular weight of 439.30 g/mol. Its IUPAC name is 2-[1-[[2-(difluoromethyl)-6-oxo-1H-pyrimidin-5-yl]methyl]-6-oxo-4-(trifluoromethyl)pyrimidin-5-yl]oxybenzonitrile.

Molecular Properties

Compound Name2-[1-[[2-(difluoromethyl)-6-oxo-1H-pyrimidin-5-yl]methyl]-6-oxo-4-(trifluoromethyl)pyrimidin-5-yl]oxybenzonitrile
PubChem CID142795270
Molecular FormulaC18H10F5N5O3
Molecular Weight439.30 g/mol
Exact Mass439.07
IUPAC Name2-[1-[[2-(difluoromethyl)-6-oxo-1H-pyrimidin-5-yl]methyl]-6-oxo-4-(trifluoromethyl)pyrimidin-5-yl]oxybenzonitrile
SMILESN#Cc1ccccc1Oc1c(C(F)(F)F)ncn(Cc2cnc(C(F)F)[nH]c2=O)c1=O
InChIInChI=1S/C18H10F5N5O3/c19-14(20)15-25-6-10(16(29)27-15)7-28-8-26-13(18(21,22)23)12(17(28)30)31-11-4-2-1-3-9(11)5-24/h1-4,6,8,14H,7H2,(H,25,27,29)
InChIKeyXHXBZPORMBASFX-UHFFFAOYSA-N
XLogP3.00
TPSA113.66 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.30
LogP ≤ 53.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

3-[1-[[3-(1,1-difluoroethyl)-6-oxo-1H-pyridazin-5-yl]methyl]-6-oxo-4-(trifluoromethyl)pyrimidin-5-yl]oxy-2-fluorobenzonitrile
CID 86578636
3-chloro-5-[1-[[2-(4-fluorophenyl)-6-oxo-1H-pyrimidin-5-yl]methyl]-6-oxo-4-(trifluoromethyl)pyrimidin-5-yl]oxybenzonitrile
CID 86578689
3-methyl-5-[1-[[2-(methylamino)-6-oxo-1H-pyrimidin-5-yl]methyl]-6-oxo-4-(trifluoromethyl)pyrimidin-5-yl]oxybenzonitrile
CID 163908444
3-chloro-5-[6-oxo-1-[(6-oxo-2-propoxy-1H-pyrimidin-5-yl)methyl]-4-(trifluoromethyl)pyrimidin-5-yl]oxybenzonitrile
CID 146260493
3-[1-[(3-bromo-6-oxo-1H-pyridazin-5-yl)methyl]-6-oxo-4-(trifluoromethyl)pyrimidin-5-yl]oxybenzonitrile
CID 130421955
5-(difluoromethyl)-3-[1-[[4-(fluoromethyl)-2-methyl-6-oxo-1H-pyrimidin-5-yl]methyl]-6-oxo-4-(1,1,2,2,2-pentafluoroethyl)pyrimidin-5-yl]oxy-2-methylbenzonitrile
CID 147365951
2-fluoro-3-[1-[[5-(4-fluorophenyl)-6-oxodiazinan-3-yl]methyl]-6-oxo-4-(trifluoromethyl)pyrimidin-5-yl]oxybenzonitrile
CID 135121182
3-chloro-5-[6-oxo-1-[(6-oxo-3-phenyl-1H-pyridazin-5-yl)methyl]-4-(trifluoromethyl)pyrimidin-5-yl]oxybenzonitrile
CID 73442900
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
3-[1-[(6-chloro-2-methoxy-3-pyridinyl)methyl]-6-oxo-4-(1,1,2,2-tetrafluoroethyl)pyrimidin-5-yl]oxy-5-(difluoromethyl)-2-methylbenzonitrile
CID 155320439
5-(difluoromethyl)-3-[1-[(4-formyl-6-methoxy-2-methylpyrimidin-5-yl)methyl]-6-oxo-4-(1,1,2,2,2-pentafluoroethyl)pyrimidin-5-yl]oxy-2-methylbenzonitrile
CID 154942129
3-[4-(1,1-difluoroethyl)-1-[[5-(4-fluorophenyl)-6-hydroxy-1,6-dihydropyridazin-3-yl]methyl]-6-oxopyrimidin-5-yl]oxy-2-fluorobenzonitrile
CID 166980009

Frequently Asked Questions

What is the IUPAC name of 2-[1-[[2-(difluoromethyl)-6-oxo-1H-pyrimidin-5-yl]methyl]-6-oxo-4-(trifluoromethyl)pyrimidin-5-yl]oxybenzonitrile?
The IUPAC name of 2-[1-[[2-(difluoromethyl)-6-oxo-1H-pyrimidin-5-yl]methyl]-6-oxo-4-(trifluoromethyl)pyrimidin-5-yl]oxybenzonitrile (CID 142795270) is 2-[1-[[2-(difluoromethyl)-6-oxo-1H-pyrimidin-5-yl]methyl]-6-oxo-4-(trifluoromethyl)pyrimidin-5-yl]oxybenzonitrile.
What is the SMILES notation for 2-[1-[[2-(difluoromethyl)-6-oxo-1H-pyrimidin-5-yl]methyl]-6-oxo-4-(trifluoromethyl)pyrimidin-5-yl]oxybenzonitrile?
The canonical SMILES for 2-[1-[[2-(difluoromethyl)-6-oxo-1H-pyrimidin-5-yl]methyl]-6-oxo-4-(trifluoromethyl)pyrimidin-5-yl]oxybenzonitrile is N#Cc1ccccc1Oc1c(C(F)(F)F)ncn(Cc2cnc(C(F)F)[nH]c2=O)c1=O.
What is the InChIKey of 2-[1-[[2-(difluoromethyl)-6-oxo-1H-pyrimidin-5-yl]methyl]-6-oxo-4-(trifluoromethyl)pyrimidin-5-yl]oxybenzonitrile?
The InChIKey is XHXBZPORMBASFX-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H10F5N5O3/c19-14(20)15-25-6-10(16(29)27-15)7-28-8-26-13(18(21,22)23)12(17(28)30)31-11-4-2-1-3-9(11)5-24/h1-4,6,8,14H,7H2,(H,25,27,29).
What are the key properties of 2-[1-[[2-(difluoromethyl)-6-oxo-1H-pyrimidin-5-yl]methyl]-6-oxo-4-(trifluoromethyl)pyrimidin-5-yl]oxybenzonitrile?
2-[1-[[2-(difluoromethyl)-6-oxo-1H-pyrimidin-5-yl]methyl]-6-oxo-4-(trifluoromethyl)pyrimidin-5-yl]oxybenzonitrile has a molecular weight of 439.30 g/mol, XLogP of 3.00, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-[[2-(difluoromethyl)-6-oxo-1H-pyrimidin-5-yl]methyl]-6-oxo-4-(trifluoromethyl)pyrimidin-5-yl]oxybenzonitrile is sourced from PubChem (CID 142795270), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).