5-[5-acetyl-3-(cyclopropylmethyl)-4-hydroxy-2,6-dioxopyrimidin-1-yl]-2-fluorobenzonitrile

C17H14FN3O4 — CID 54548773

IUPAC5-[5-acetyl-3-(cyclopropylmethyl)-4-hydroxy-2,6-dioxopyrimidin-1-yl]-2-fluorobenzonitrile
SMILESCC(=O)c1c(O)n(CC2CC2)c(=O)n(-c2ccc(F)c(C#N)c2)c1=O
InChIInChI=1S/C17H14FN3O4/c1-9(22)14-15(23)20(8-10-2-3-10)17(25)21(16(14)24)12-4-5-13(18)11(6-12)7-19/h4-6,10,23H,2-3,8H2,1H3
InChIKeyHEWWJQMRSZXDGO-UHFFFAOYSA-N
MW343.31 g/mol
LogP1.33
Rot. Bonds4

About 5-[5-acetyl-3-(cyclopropylmethyl)-4-hydroxy-2,6-dioxopyrimidin-1-yl]-2-fluorobenzonitrile

5-[5-acetyl-3-(cyclopropylmethyl)-4-hydroxy-2,6-dioxopyrimidin-1-yl]-2-fluorobenzonitrile (PubChem CID 54548773) has the molecular formula C17H14FN3O4 and a molecular weight of 343.31 g/mol. Its IUPAC name is 5-[5-acetyl-3-(cyclopropylmethyl)-4-hydroxy-2,6-dioxopyrimidin-1-yl]-2-fluorobenzonitrile.

Molecular Properties

Compound Name5-[5-acetyl-3-(cyclopropylmethyl)-4-hydroxy-2,6-dioxopyrimidin-1-yl]-2-fluorobenzonitrile
PubChem CID54548773
Molecular FormulaC17H14FN3O4
Molecular Weight343.31 g/mol
Exact Mass343.10
IUPAC Name5-[5-acetyl-3-(cyclopropylmethyl)-4-hydroxy-2,6-dioxopyrimidin-1-yl]-2-fluorobenzonitrile
SMILESCC(=O)c1c(O)n(CC2CC2)c(=O)n(-c2ccc(F)c(C#N)c2)c1=O
InChIInChI=1S/C17H14FN3O4/c1-9(22)14-15(23)20(8-10-2-3-10)17(25)21(16(14)24)12-4-5-13(18)11(6-12)7-19/h4-6,10,23H,2-3,8H2,1H3
InChIKeyHEWWJQMRSZXDGO-UHFFFAOYSA-N
XLogP1.33
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 ≤ 51.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

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-(5-Acetyl-3-but-3-en-2-yl-4-hydroxy-2,6-dioxopyrimidin-1-yl)-2-fluorobenzonitrile
CID 54232735
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-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
2-(5-acetyl-2,4-dioxo-1H-pyrimidin-3-yl)-6-fluorobenzonitrile
CID 80643051
5-acetyl-3-(2-fluoro-5-methylphenyl)-1H-pyrimidine-2,4-dione
CID 80643121

Frequently Asked Questions

What is the IUPAC name of 5-[5-acetyl-3-(cyclopropylmethyl)-4-hydroxy-2,6-dioxopyrimidin-1-yl]-2-fluorobenzonitrile?
The IUPAC name of 5-[5-acetyl-3-(cyclopropylmethyl)-4-hydroxy-2,6-dioxopyrimidin-1-yl]-2-fluorobenzonitrile (CID 54548773) is 5-[5-acetyl-3-(cyclopropylmethyl)-4-hydroxy-2,6-dioxopyrimidin-1-yl]-2-fluorobenzonitrile.
What is the SMILES notation for 5-[5-acetyl-3-(cyclopropylmethyl)-4-hydroxy-2,6-dioxopyrimidin-1-yl]-2-fluorobenzonitrile?
The canonical SMILES for 5-[5-acetyl-3-(cyclopropylmethyl)-4-hydroxy-2,6-dioxopyrimidin-1-yl]-2-fluorobenzonitrile is CC(=O)c1c(O)n(CC2CC2)c(=O)n(-c2ccc(F)c(C#N)c2)c1=O.
What is the InChIKey of 5-[5-acetyl-3-(cyclopropylmethyl)-4-hydroxy-2,6-dioxopyrimidin-1-yl]-2-fluorobenzonitrile?
The InChIKey is HEWWJQMRSZXDGO-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14FN3O4/c1-9(22)14-15(23)20(8-10-2-3-10)17(25)21(16(14)24)12-4-5-13(18)11(6-12)7-19/h4-6,10,23H,2-3,8H2,1H3.
What are the key properties of 5-[5-acetyl-3-(cyclopropylmethyl)-4-hydroxy-2,6-dioxopyrimidin-1-yl]-2-fluorobenzonitrile?
5-[5-acetyl-3-(cyclopropylmethyl)-4-hydroxy-2,6-dioxopyrimidin-1-yl]-2-fluorobenzonitrile has a molecular weight of 343.31 g/mol, XLogP of 1.33, 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-(cyclopropylmethyl)-4-hydroxy-2,6-dioxopyrimidin-1-yl]-2-fluorobenzonitrile is sourced from PubChem (CID 54548773), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).