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

C22H15F8N5O3 — CID 147365951

IUPAC5-(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
SMILESCc1nc(CF)c(Cn2cnc(C(F)(F)C(F)(F)F)c(Oc3cc(C(F)F)cc(C#N)c3C)c2=O)c(=O)[nH]1
InChIInChI=1S/C22H15F8N5O3/c1-9-12(6-31)3-11(18(24)25)4-15(9)38-16-17(21(26,27)22(28,29)30)32-8-35(20(16)37)7-13-14(5-23)33-10(2)34-19(13)36/h3-4,8,18H,5,7H2,1-2H3,(H,33,34,36)
InChIKeyDIDXLIPCXPXBQZ-UHFFFAOYSA-N
MW549.38 g/mol
LogP4.72
Rot. Bonds7

About 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

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 (PubChem CID 147365951) has the molecular formula C22H15F8N5O3 and a molecular weight of 549.38 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name5-(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
PubChem CID147365951
Molecular FormulaC22H15F8N5O3
Molecular Weight549.38 g/mol
Exact Mass549.10
IUPAC Name5-(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
SMILESCc1nc(CF)c(Cn2cnc(C(F)(F)C(F)(F)F)c(Oc3cc(C(F)F)cc(C#N)c3C)c2=O)c(=O)[nH]1
InChIInChI=1S/C22H15F8N5O3/c1-9-12(6-31)3-11(18(24)25)4-15(9)38-16-17(21(26,27)22(28,29)30)32-8-35(20(16)37)7-13-14(5-23)33-10(2)34-19(13)36/h3-4,8,18H,5,7H2,1-2H3,(H,33,34,36)
InChIKeyDIDXLIPCXPXBQZ-UHFFFAOYSA-N
XLogP4.72
TPSA113.66 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500549.38
LogP ≤ 54.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is Cc1nc(CF)c(Cn2cnc(C(F)(F)C(F)(F)F)c(Oc3cc(C(F)F)cc(C#N)c3C)c2=O)c(=O)[nH]1.
What is the InChIKey of 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?
The InChIKey is DIDXLIPCXPXBQZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H15F8N5O3/c1-9-12(6-31)3-11(18(24)25)4-15(9)38-16-17(21(26,27)22(28,29)30)32-8-35(20(16)37)7-13-14(5-23)33-10(2)34-19(13)36/h3-4,8,18H,5,7H2,1-2H3,(H,33,34,36).
What are the key properties of 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?
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 has a molecular weight of 549.38 g/mol, XLogP of 4.72, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 147365951), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).