3-[(3-ethyl-2,6-dioxopyrimidin-1-yl)methyl]-4-fluorobenzamide

C14H14FN3O3 — CID 63810922

IUPAC3-[(3-ethyl-2,6-dioxopyrimidin-1-yl)methyl]-4-fluorobenzamide
SMILESCCn1ccc(=O)n(Cc2cc(C(N)=O)ccc2F)c1=O
InChIInChI=1S/C14H14FN3O3/c1-2-17-6-5-12(19)18(14(17)21)8-10-7-9(13(16)20)3-4-11(10)15/h3-7H,2,8H2,1H3,(H2,16,20)
InChIKeyGIJWCPODYJGNMT-UHFFFAOYSA-N
MW291.28 g/mol
LogP0.32
Rot. Bonds4

About 3-[(3-ethyl-2,6-dioxopyrimidin-1-yl)methyl]-4-fluorobenzamide

3-[(3-ethyl-2,6-dioxopyrimidin-1-yl)methyl]-4-fluorobenzamide (PubChem CID 63810922) has the molecular formula C14H14FN3O3 and a molecular weight of 291.28 g/mol. Its IUPAC name is 3-[(3-ethyl-2,6-dioxopyrimidin-1-yl)methyl]-4-fluorobenzamide.

Molecular Properties

Compound Name3-[(3-ethyl-2,6-dioxopyrimidin-1-yl)methyl]-4-fluorobenzamide
PubChem CID63810922
Molecular FormulaC14H14FN3O3
Molecular Weight291.28 g/mol
Exact Mass291.10
IUPAC Name3-[(3-ethyl-2,6-dioxopyrimidin-1-yl)methyl]-4-fluorobenzamide
SMILESCCn1ccc(=O)n(Cc2cc(C(N)=O)ccc2F)c1=O
InChIInChI=1S/C14H14FN3O3/c1-2-17-6-5-12(19)18(14(17)21)8-10-7-9(13(16)20)3-4-11(10)15/h3-7H,2,8H2,1H3,(H2,16,20)
InChIKeyGIJWCPODYJGNMT-UHFFFAOYSA-N
XLogP0.32
TPSA87.09 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.28
LogP ≤ 50.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

4-[(2,6-dioxo-3-propylpyrimidin-1-yl)methyl]benzamide
CID 63811248
4-fluoro-3-[(2-methylimidazol-1-yl)methyl]benzamide
CID 63811780
4-fluoro-3-[(5-methylindol-1-yl)methyl]benzamide
CID 116622998
4-fluoro-3-[(2-methylindol-1-yl)methyl]benzamide
CID 63810152
3-[(4-chloroindol-1-yl)methyl]-4-fluorobenzamide
CID 116623731
4-fluoro-3-(hydroxymethyl)benzamide
CID 43558815
3-[(5-chloro-2-fluorophenyl)methyl]-1-methylpyrimidine-2,4-dione
CID 102974838
3-[(3-bromo-2,6-difluorophenyl)methyl]-1-ethylpyrimidine-2,4-dione
CID 106269515
3-[(4-amino-2-chlorophenyl)methyl]-1-ethylpyrimidine-2,4-dione
CID 63800485
4-[(3-ethyl-2,6-dioxopyrimidin-1-yl)methyl]-5-methylthiophene-2-carbohydrazide
CID 80733693
2-[(2,6-dioxo-3-propylpyrimidin-1-yl)methyl]benzamide
CID 63812547
3-[(3-ethyl-2,6-dioxopyrimidin-1-yl)methyl]benzohydrazide
CID 63810746

Frequently Asked Questions

What is the IUPAC name of 3-[(3-ethyl-2,6-dioxopyrimidin-1-yl)methyl]-4-fluorobenzamide?
The IUPAC name of 3-[(3-ethyl-2,6-dioxopyrimidin-1-yl)methyl]-4-fluorobenzamide (CID 63810922) is 3-[(3-ethyl-2,6-dioxopyrimidin-1-yl)methyl]-4-fluorobenzamide.
What is the SMILES notation for 3-[(3-ethyl-2,6-dioxopyrimidin-1-yl)methyl]-4-fluorobenzamide?
The canonical SMILES for 3-[(3-ethyl-2,6-dioxopyrimidin-1-yl)methyl]-4-fluorobenzamide is CCn1ccc(=O)n(Cc2cc(C(N)=O)ccc2F)c1=O.
What is the InChIKey of 3-[(3-ethyl-2,6-dioxopyrimidin-1-yl)methyl]-4-fluorobenzamide?
The InChIKey is GIJWCPODYJGNMT-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14FN3O3/c1-2-17-6-5-12(19)18(14(17)21)8-10-7-9(13(16)20)3-4-11(10)15/h3-7H,2,8H2,1H3,(H2,16,20).
What are the key properties of 3-[(3-ethyl-2,6-dioxopyrimidin-1-yl)methyl]-4-fluorobenzamide?
3-[(3-ethyl-2,6-dioxopyrimidin-1-yl)methyl]-4-fluorobenzamide has a molecular weight of 291.28 g/mol, XLogP of 0.32, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3-ethyl-2,6-dioxopyrimidin-1-yl)methyl]-4-fluorobenzamide is sourced from PubChem (CID 63810922), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).