4-[(2,4-dioxopyrimidin-1-yl)methyl]-3-fluorobenzonitrile

C12H8FN3O2 — CID 43120911

IUPAC4-[(2,4-dioxopyrimidin-1-yl)methyl]-3-fluorobenzonitrile
SMILESN#Cc1ccc(Cn2ccc(=O)[nH]c2=O)c(F)c1
InChIInChI=1S/C12H8FN3O2/c13-10-5-8(6-14)1-2-9(10)7-16-4-3-11(17)15-12(16)18/h1-5H,7H2,(H,15,17,18)
InChIKeyJODAGJPWUNPNSF-UHFFFAOYSA-N
MW245.21 g/mol
LogP0.60
Rot. Bonds2

About 4-[(2,4-dioxopyrimidin-1-yl)methyl]-3-fluorobenzonitrile

4-[(2,4-dioxopyrimidin-1-yl)methyl]-3-fluorobenzonitrile (PubChem CID 43120911) has the molecular formula C12H8FN3O2 and a molecular weight of 245.21 g/mol. Its IUPAC name is 4-[(2,4-dioxopyrimidin-1-yl)methyl]-3-fluorobenzonitrile.

Molecular Properties

Compound Name4-[(2,4-dioxopyrimidin-1-yl)methyl]-3-fluorobenzonitrile
PubChem CID43120911
Molecular FormulaC12H8FN3O2
Molecular Weight245.21 g/mol
Exact Mass245.06
IUPAC Name4-[(2,4-dioxopyrimidin-1-yl)methyl]-3-fluorobenzonitrile
SMILESN#Cc1ccc(Cn2ccc(=O)[nH]c2=O)c(F)c1
InChIInChI=1S/C12H8FN3O2/c13-10-5-8(6-14)1-2-9(10)7-16-4-3-11(17)15-12(16)18/h1-5H,7H2,(H,15,17,18)
InChIKeyJODAGJPWUNPNSF-UHFFFAOYSA-N
XLogP0.60
TPSA78.65 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500245.21
LogP ≤ 50.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

3-[(2,4-dioxopyrimidin-1-yl)methyl]benzonitrile
CID 43120908
3-fluoro-4-[(4-methyl-2,3-dioxopyrazin-1-yl)methyl]benzonitrile
CID 62885691
1-[(5-bromo-2-fluorophenyl)methyl]pyrimidine-2,4-dione
CID 63812366
4-[(2,4-dioxo-1H-pyrimidin-3-yl)methyl]-3-fluorobenzonitrile
CID 103612048
ethyl 1-[(4-cyano-2-fluorophenyl)methyl]-3-methylpyrrole-2-carboxylate
CID 105421773
ethyl 1-[(4-cyano-2-fluorophenyl)methyl]pyrrole-2-carboxylate
CID 105422091
4-[(5-bromoindol-1-yl)methyl]-3-fluorobenzonitrile
CID 116619751
3-[3-[(2,4-dioxopyrimidin-1-yl)methyl]benzoyl]benzonitrile
CID 132967067
4-[(5-bromo-6-oxopyrimidin-1-yl)methyl]-3-fluorobenzonitrile
CID 66309151
methyl 1-[(4-cyano-2-fluorophenyl)methyl]-6-oxopyridine-3-carboxylate
CID 17468293
3-fluoro-4-[(2-oxopyrrolidin-1-yl)methyl]benzonitrile
CID 24702661
4-(azepan-1-ylmethyl)-3-fluorobenzonitrile
CID 24711476

Frequently Asked Questions

What is the IUPAC name of 4-[(2,4-dioxopyrimidin-1-yl)methyl]-3-fluorobenzonitrile?
The IUPAC name of 4-[(2,4-dioxopyrimidin-1-yl)methyl]-3-fluorobenzonitrile (CID 43120911) is 4-[(2,4-dioxopyrimidin-1-yl)methyl]-3-fluorobenzonitrile.
What is the SMILES notation for 4-[(2,4-dioxopyrimidin-1-yl)methyl]-3-fluorobenzonitrile?
The canonical SMILES for 4-[(2,4-dioxopyrimidin-1-yl)methyl]-3-fluorobenzonitrile is N#Cc1ccc(Cn2ccc(=O)[nH]c2=O)c(F)c1.
What is the InChIKey of 4-[(2,4-dioxopyrimidin-1-yl)methyl]-3-fluorobenzonitrile?
The InChIKey is JODAGJPWUNPNSF-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H8FN3O2/c13-10-5-8(6-14)1-2-9(10)7-16-4-3-11(17)15-12(16)18/h1-5H,7H2,(H,15,17,18).
What are the key properties of 4-[(2,4-dioxopyrimidin-1-yl)methyl]-3-fluorobenzonitrile?
4-[(2,4-dioxopyrimidin-1-yl)methyl]-3-fluorobenzonitrile has a molecular weight of 245.21 g/mol, XLogP of 0.60, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2,4-dioxopyrimidin-1-yl)methyl]-3-fluorobenzonitrile is sourced from PubChem (CID 43120911), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).