1-ethyl-3-[[3-(4-fluorophenyl)-1,2-oxazol-5-yl]methyl]-2,4-dioxopyrimidine-5-carbonitrile

C17H13FN4O3 — CID 39536966

IUPAC1-ethyl-3-[[3-(4-fluorophenyl)-1,2-oxazol-5-yl]methyl]-2,4-dioxopyrimidine-5-carbonitrile
SMILESCCn1cc(C#N)c(=O)n(Cc2cc(-c3ccc(F)cc3)no2)c1=O
InChIInChI=1S/C17H13FN4O3/c1-2-21-9-12(8-19)16(23)22(17(21)24)10-14-7-15(20-25-14)11-3-5-13(18)6-4-11/h3-7,9H,2,10H2,1H3
InChIKeyASIRYZYIUSAGBS-UHFFFAOYSA-N
MW340.31 g/mol
LogP1.74
Rot. Bonds4

About 1-ethyl-3-[[3-(4-fluorophenyl)-1,2-oxazol-5-yl]methyl]-2,4-dioxopyrimidine-5-carbonitrile

1-ethyl-3-[[3-(4-fluorophenyl)-1,2-oxazol-5-yl]methyl]-2,4-dioxopyrimidine-5-carbonitrile (PubChem CID 39536966) has the molecular formula C17H13FN4O3 and a molecular weight of 340.31 g/mol. Its IUPAC name is 1-ethyl-3-[[3-(4-fluorophenyl)-1,2-oxazol-5-yl]methyl]-2,4-dioxopyrimidine-5-carbonitrile.

Molecular Properties

Compound Name1-ethyl-3-[[3-(4-fluorophenyl)-1,2-oxazol-5-yl]methyl]-2,4-dioxopyrimidine-5-carbonitrile
PubChem CID39536966
Molecular FormulaC17H13FN4O3
Molecular Weight340.31 g/mol
Exact Mass340.10
IUPAC Name1-ethyl-3-[[3-(4-fluorophenyl)-1,2-oxazol-5-yl]methyl]-2,4-dioxopyrimidine-5-carbonitrile
SMILESCCn1cc(C#N)c(=O)n(Cc2cc(-c3ccc(F)cc3)no2)c1=O
InChIInChI=1S/C17H13FN4O3/c1-2-21-9-12(8-19)16(23)22(17(21)24)10-14-7-15(20-25-14)11-3-5-13(18)6-4-11/h3-7,9H,2,10H2,1H3
InChIKeyASIRYZYIUSAGBS-UHFFFAOYSA-N
XLogP1.74
TPSA93.82 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.31
LogP ≤ 51.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 1-ethyl-3-[[3-(4-fluorophenyl)-1,2-oxazol-5-yl]methyl]-2,4-dioxopyrimidine-5-carbonitrile?
The IUPAC name of 1-ethyl-3-[[3-(4-fluorophenyl)-1,2-oxazol-5-yl]methyl]-2,4-dioxopyrimidine-5-carbonitrile (CID 39536966) is 1-ethyl-3-[[3-(4-fluorophenyl)-1,2-oxazol-5-yl]methyl]-2,4-dioxopyrimidine-5-carbonitrile.
What is the SMILES notation for 1-ethyl-3-[[3-(4-fluorophenyl)-1,2-oxazol-5-yl]methyl]-2,4-dioxopyrimidine-5-carbonitrile?
The canonical SMILES for 1-ethyl-3-[[3-(4-fluorophenyl)-1,2-oxazol-5-yl]methyl]-2,4-dioxopyrimidine-5-carbonitrile is CCn1cc(C#N)c(=O)n(Cc2cc(-c3ccc(F)cc3)no2)c1=O.
What is the InChIKey of 1-ethyl-3-[[3-(4-fluorophenyl)-1,2-oxazol-5-yl]methyl]-2,4-dioxopyrimidine-5-carbonitrile?
The InChIKey is ASIRYZYIUSAGBS-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H13FN4O3/c1-2-21-9-12(8-19)16(23)22(17(21)24)10-14-7-15(20-25-14)11-3-5-13(18)6-4-11/h3-7,9H,2,10H2,1H3.
What are the key properties of 1-ethyl-3-[[3-(4-fluorophenyl)-1,2-oxazol-5-yl]methyl]-2,4-dioxopyrimidine-5-carbonitrile?
1-ethyl-3-[[3-(4-fluorophenyl)-1,2-oxazol-5-yl]methyl]-2,4-dioxopyrimidine-5-carbonitrile has a molecular weight of 340.31 g/mol, XLogP of 1.74, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-3-[[3-(4-fluorophenyl)-1,2-oxazol-5-yl]methyl]-2,4-dioxopyrimidine-5-carbonitrile is sourced from PubChem (CID 39536966), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).