1-[2-(3,5-difluorophenyl)ethyl]-2,4-dioxopyrimidine-5-carbonitrile

C13H9F2N3O2 — CID 79875575

IUPAC1-[2-(3,5-difluorophenyl)ethyl]-2,4-dioxopyrimidine-5-carbonitrile
SMILESN#Cc1cn(CCc2cc(F)cc(F)c2)c(=O)[nH]c1=O
InChIInChI=1S/C13H9F2N3O2/c14-10-3-8(4-11(15)5-10)1-2-18-7-9(6-16)12(19)17-13(18)20/h3-5,7H,1-2H2,(H,17,19,20)
InChIKeyMVUOGNSAHBKMGK-UHFFFAOYSA-N
MW277.23 g/mol
LogP0.93
Rot. Bonds3

About 1-[2-(3,5-difluorophenyl)ethyl]-2,4-dioxopyrimidine-5-carbonitrile

1-[2-(3,5-difluorophenyl)ethyl]-2,4-dioxopyrimidine-5-carbonitrile (PubChem CID 79875575) has the molecular formula C13H9F2N3O2 and a molecular weight of 277.23 g/mol. Its IUPAC name is 1-[2-(3,5-difluorophenyl)ethyl]-2,4-dioxopyrimidine-5-carbonitrile.

Molecular Properties

Compound Name1-[2-(3,5-difluorophenyl)ethyl]-2,4-dioxopyrimidine-5-carbonitrile
PubChem CID79875575
Molecular FormulaC13H9F2N3O2
Molecular Weight277.23 g/mol
Exact Mass277.07
IUPAC Name1-[2-(3,5-difluorophenyl)ethyl]-2,4-dioxopyrimidine-5-carbonitrile
SMILESN#Cc1cn(CCc2cc(F)cc(F)c2)c(=O)[nH]c1=O
InChIInChI=1S/C13H9F2N3O2/c14-10-3-8(4-11(15)5-10)1-2-18-7-9(6-16)12(19)17-13(18)20/h3-5,7H,1-2H2,(H,17,19,20)
InChIKeyMVUOGNSAHBKMGK-UHFFFAOYSA-N
XLogP0.93
TPSA78.65 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.23
LogP ≤ 50.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-[2-(3,5-difluorophenyl)ethyl]-2,4-dioxopyrimidine-5-carbonitrile?
The IUPAC name of 1-[2-(3,5-difluorophenyl)ethyl]-2,4-dioxopyrimidine-5-carbonitrile (CID 79875575) is 1-[2-(3,5-difluorophenyl)ethyl]-2,4-dioxopyrimidine-5-carbonitrile.
What is the SMILES notation for 1-[2-(3,5-difluorophenyl)ethyl]-2,4-dioxopyrimidine-5-carbonitrile?
The canonical SMILES for 1-[2-(3,5-difluorophenyl)ethyl]-2,4-dioxopyrimidine-5-carbonitrile is N#Cc1cn(CCc2cc(F)cc(F)c2)c(=O)[nH]c1=O.
What is the InChIKey of 1-[2-(3,5-difluorophenyl)ethyl]-2,4-dioxopyrimidine-5-carbonitrile?
The InChIKey is MVUOGNSAHBKMGK-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H9F2N3O2/c14-10-3-8(4-11(15)5-10)1-2-18-7-9(6-16)12(19)17-13(18)20/h3-5,7H,1-2H2,(H,17,19,20).
What are the key properties of 1-[2-(3,5-difluorophenyl)ethyl]-2,4-dioxopyrimidine-5-carbonitrile?
1-[2-(3,5-difluorophenyl)ethyl]-2,4-dioxopyrimidine-5-carbonitrile has a molecular weight of 277.23 g/mol, XLogP of 0.93, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(3,5-difluorophenyl)ethyl]-2,4-dioxopyrimidine-5-carbonitrile is sourced from PubChem (CID 79875575), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).