5-(5-acetyl-3-but-3-en-2-yl-4-hydroxy-2,6-dioxopyrimidin-1-yl)-2-fluorobenzonitrile

C17H14FN3O4 — CID 54232735

IUPAC5-(5-acetyl-3-but-3-en-2-yl-4-hydroxy-2,6-dioxopyrimidin-1-yl)-2-fluorobenzonitrile
SMILESC=CC(C)n1c(O)c(C(C)=O)c(=O)n(-c2ccc(F)c(C#N)c2)c1=O
InChIInChI=1S/C17H14FN3O4/c1-4-9(2)20-15(23)14(10(3)22)16(24)21(17(20)25)12-5-6-13(18)11(7-12)8-19/h4-7,9,23H,1H2,2-3H3
InChIKeyXBCYGGJUFILTDV-UHFFFAOYSA-N
MW343.31 g/mol
LogP1.67
Rot. Bonds4

About 5-(5-acetyl-3-but-3-en-2-yl-4-hydroxy-2,6-dioxopyrimidin-1-yl)-2-fluorobenzonitrile

5-(5-acetyl-3-but-3-en-2-yl-4-hydroxy-2,6-dioxopyrimidin-1-yl)-2-fluorobenzonitrile (PubChem CID 54232735) has the molecular formula C17H14FN3O4 and a molecular weight of 343.31 g/mol. Its IUPAC name is 5-(5-acetyl-3-but-3-en-2-yl-4-hydroxy-2,6-dioxopyrimidin-1-yl)-2-fluorobenzonitrile.

Molecular Properties

Compound Name5-(5-acetyl-3-but-3-en-2-yl-4-hydroxy-2,6-dioxopyrimidin-1-yl)-2-fluorobenzonitrile
PubChem CID54232735
Molecular FormulaC17H14FN3O4
Molecular Weight343.31 g/mol
Exact Mass343.10
IUPAC Name5-(5-acetyl-3-but-3-en-2-yl-4-hydroxy-2,6-dioxopyrimidin-1-yl)-2-fluorobenzonitrile
SMILESC=CC(C)n1c(O)c(C(C)=O)c(=O)n(-c2ccc(F)c(C#N)c2)c1=O
InChIInChI=1S/C17H14FN3O4/c1-4-9(2)20-15(23)14(10(3)22)16(24)21(17(20)25)12-5-6-13(18)11(7-12)8-19/h4-7,9,23H,1H2,2-3H3
InChIKeyXBCYGGJUFILTDV-UHFFFAOYSA-N
XLogP1.67
TPSA105.09 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.31
LogP ≤ 51.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

example 8A disclosed in WO 2005/082863
CID 134814143
1-butyl-3-(3-cyanophenyl)-N-[(4-fluorophenyl)methyl]-2,4-dioxopyrimidine-5-carboxamide
CID 11589828
5-Acetyl-1-(cyclopropylmethyl)-3-[3-(trifluoromethyl)phenyl]-1,3-diazinane-2,4,6-trione
CID 19810643
5-[5-Acetyl-3-(cyclopropylmethyl)-2,4,6-trioxo-1,3-diazinan-1-yl]-2-fluorobenzonitrile
CID 21688951
5-Acetyl-1-but-3-en-2-yl-3-(3-fluorophenyl)-6-hydroxypyrimidine-2,4-dione
CID 53738407
5-Acetyl-1-but-3-en-2-yl-3-(4-fluorophenyl)-6-hydroxypyrimidine-2,4-dione
CID 54037454
5-Acetyl-1-(cyclopropylmethyl)-6-hydroxy-3-[3-(trifluoromethyl)phenyl]pyrimidine-2,4-dione
CID 54392672
5-Acetyl-1-(cyclopropylmethyl)-3-(2,6-difluorophenyl)-6-hydroxypyrimidine-2,4-dione
CID 54523914
5-[5-Acetyl-3-(cyclopropylmethyl)-4-hydroxy-2,6-dioxopyrimidin-1-yl]-2-fluorobenzonitrile
CID 54548773
5-(5-Acetyl-3-but-3-en-2-yl-2,4,6-trioxo-1,3-diazinan-1-yl)-2-fluorobenzonitrile
CID 67789226
5-(5-Acetyl-3-but-2-enyl-2,4,6-trioxo-1,3-diazinan-1-yl)-2-fluorobenzonitrile
CID 67789230
5-(5-Acetyl-5-but-2-enyl-2,4,6-trioxo-1,3-diazinan-1-yl)-2-fluorobenzonitrile
CID 141569982

Frequently Asked Questions

What is the IUPAC name of 5-(5-acetyl-3-but-3-en-2-yl-4-hydroxy-2,6-dioxopyrimidin-1-yl)-2-fluorobenzonitrile?
The IUPAC name of 5-(5-acetyl-3-but-3-en-2-yl-4-hydroxy-2,6-dioxopyrimidin-1-yl)-2-fluorobenzonitrile (CID 54232735) is 5-(5-acetyl-3-but-3-en-2-yl-4-hydroxy-2,6-dioxopyrimidin-1-yl)-2-fluorobenzonitrile.
What is the SMILES notation for 5-(5-acetyl-3-but-3-en-2-yl-4-hydroxy-2,6-dioxopyrimidin-1-yl)-2-fluorobenzonitrile?
The canonical SMILES for 5-(5-acetyl-3-but-3-en-2-yl-4-hydroxy-2,6-dioxopyrimidin-1-yl)-2-fluorobenzonitrile is C=CC(C)n1c(O)c(C(C)=O)c(=O)n(-c2ccc(F)c(C#N)c2)c1=O.
What is the InChIKey of 5-(5-acetyl-3-but-3-en-2-yl-4-hydroxy-2,6-dioxopyrimidin-1-yl)-2-fluorobenzonitrile?
The InChIKey is XBCYGGJUFILTDV-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14FN3O4/c1-4-9(2)20-15(23)14(10(3)22)16(24)21(17(20)25)12-5-6-13(18)11(7-12)8-19/h4-7,9,23H,1H2,2-3H3.
What are the key properties of 5-(5-acetyl-3-but-3-en-2-yl-4-hydroxy-2,6-dioxopyrimidin-1-yl)-2-fluorobenzonitrile?
5-(5-acetyl-3-but-3-en-2-yl-4-hydroxy-2,6-dioxopyrimidin-1-yl)-2-fluorobenzonitrile has a molecular weight of 343.31 g/mol, XLogP of 1.67, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(5-acetyl-3-but-3-en-2-yl-4-hydroxy-2,6-dioxopyrimidin-1-yl)-2-fluorobenzonitrile is sourced from PubChem (CID 54232735), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).