4-(3,4-dimethyl-2,6-dioxopyrimidin-1-yl)-2,5-difluorobenzonitrile

C13H9F2N3O2 — CID 15346477

IUPAC4-(3,4-dimethyl-2,6-dioxopyrimidin-1-yl)-2,5-difluorobenzonitrile
SMILESCc1cc(=O)n(-c2cc(F)c(C#N)cc2F)c(=O)n1C
InChIInChI=1S/C13H9F2N3O2/c1-7-3-12(19)18(13(20)17(7)2)11-5-9(14)8(6-16)4-10(11)15/h3-5H,1-2H3
InChIKeyDCAJHQVEZCCPES-UHFFFAOYSA-N
MW277.23 g/mol
LogP0.99
Rot. Bonds1

About 4-(3,4-dimethyl-2,6-dioxopyrimidin-1-yl)-2,5-difluorobenzonitrile

4-(3,4-dimethyl-2,6-dioxopyrimidin-1-yl)-2,5-difluorobenzonitrile (PubChem CID 15346477) has the molecular formula C13H9F2N3O2 and a molecular weight of 277.23 g/mol. Its IUPAC name is 4-(3,4-dimethyl-2,6-dioxopyrimidin-1-yl)-2,5-difluorobenzonitrile.

Molecular Properties

Compound Name4-(3,4-dimethyl-2,6-dioxopyrimidin-1-yl)-2,5-difluorobenzonitrile
PubChem CID15346477
Molecular FormulaC13H9F2N3O2
Molecular Weight277.23 g/mol
Exact Mass277.07
IUPAC Name4-(3,4-dimethyl-2,6-dioxopyrimidin-1-yl)-2,5-difluorobenzonitrile
SMILESCc1cc(=O)n(-c2cc(F)c(C#N)cc2F)c(=O)n1C
InChIInChI=1S/C13H9F2N3O2/c1-7-3-12(19)18(13(20)17(7)2)11-5-9(14)8(6-16)4-10(11)15/h3-5H,1-2H3
InChIKeyDCAJHQVEZCCPES-UHFFFAOYSA-N
XLogP0.99
TPSA67.79 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.23
LogP ≤ 50.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-(3,4-dimethyl-2,6-dioxopyrimidin-1-yl)-2,5-difluorobenzonitrile?
The IUPAC name of 4-(3,4-dimethyl-2,6-dioxopyrimidin-1-yl)-2,5-difluorobenzonitrile (CID 15346477) is 4-(3,4-dimethyl-2,6-dioxopyrimidin-1-yl)-2,5-difluorobenzonitrile.
What is the SMILES notation for 4-(3,4-dimethyl-2,6-dioxopyrimidin-1-yl)-2,5-difluorobenzonitrile?
The canonical SMILES for 4-(3,4-dimethyl-2,6-dioxopyrimidin-1-yl)-2,5-difluorobenzonitrile is Cc1cc(=O)n(-c2cc(F)c(C#N)cc2F)c(=O)n1C.
What is the InChIKey of 4-(3,4-dimethyl-2,6-dioxopyrimidin-1-yl)-2,5-difluorobenzonitrile?
The InChIKey is DCAJHQVEZCCPES-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H9F2N3O2/c1-7-3-12(19)18(13(20)17(7)2)11-5-9(14)8(6-16)4-10(11)15/h3-5H,1-2H3.
What are the key properties of 4-(3,4-dimethyl-2,6-dioxopyrimidin-1-yl)-2,5-difluorobenzonitrile?
4-(3,4-dimethyl-2,6-dioxopyrimidin-1-yl)-2,5-difluorobenzonitrile has a molecular weight of 277.23 g/mol, XLogP of 0.99, 1 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3,4-dimethyl-2,6-dioxopyrimidin-1-yl)-2,5-difluorobenzonitrile is sourced from PubChem (CID 15346477), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).