1-[(4-fluorophenyl)methyl]-2,4-dioxopyrimidine-5-carbonitrile

C12H8FN3O2 — CID 2823148

IUPAC1-[(4-fluorophenyl)methyl]-2,4-dioxopyrimidine-5-carbonitrile
SMILESN#Cc1cn(Cc2ccc(F)cc2)c(=O)[nH]c1=O
InChIInChI=1S/C12H8FN3O2/c13-10-3-1-8(2-4-10)6-16-7-9(5-14)11(17)15-12(16)18/h1-4,7H,6H2,(H,15,17,18)
InChIKeyIDYHDZFWHQQJOD-UHFFFAOYSA-N
MW245.21 g/mol
LogP0.60
Rot. Bonds2

About 1-[(4-fluorophenyl)methyl]-2,4-dioxopyrimidine-5-carbonitrile

1-[(4-fluorophenyl)methyl]-2,4-dioxopyrimidine-5-carbonitrile (PubChem CID 2823148) has the molecular formula C12H8FN3O2 and a molecular weight of 245.21 g/mol. Its IUPAC name is 1-[(4-fluorophenyl)methyl]-2,4-dioxopyrimidine-5-carbonitrile.

Molecular Properties

Compound Name1-[(4-fluorophenyl)methyl]-2,4-dioxopyrimidine-5-carbonitrile
PubChem CID2823148
Molecular FormulaC12H8FN3O2
Molecular Weight245.21 g/mol
Exact Mass245.06
IUPAC Name1-[(4-fluorophenyl)methyl]-2,4-dioxopyrimidine-5-carbonitrile
SMILESN#Cc1cn(Cc2ccc(F)cc2)c(=O)[nH]c1=O
InChIInChI=1S/C12H8FN3O2/c13-10-3-1-8(2-4-10)6-16-7-9(5-14)11(17)15-12(16)18/h1-4,7H,6H2,(H,15,17,18)
InChIKeyIDYHDZFWHQQJOD-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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Frequently Asked Questions

What is the IUPAC name of 1-[(4-fluorophenyl)methyl]-2,4-dioxopyrimidine-5-carbonitrile?
The IUPAC name of 1-[(4-fluorophenyl)methyl]-2,4-dioxopyrimidine-5-carbonitrile (CID 2823148) is 1-[(4-fluorophenyl)methyl]-2,4-dioxopyrimidine-5-carbonitrile.
What is the SMILES notation for 1-[(4-fluorophenyl)methyl]-2,4-dioxopyrimidine-5-carbonitrile?
The canonical SMILES for 1-[(4-fluorophenyl)methyl]-2,4-dioxopyrimidine-5-carbonitrile is N#Cc1cn(Cc2ccc(F)cc2)c(=O)[nH]c1=O.
What is the InChIKey of 1-[(4-fluorophenyl)methyl]-2,4-dioxopyrimidine-5-carbonitrile?
The InChIKey is IDYHDZFWHQQJOD-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H8FN3O2/c13-10-3-1-8(2-4-10)6-16-7-9(5-14)11(17)15-12(16)18/h1-4,7H,6H2,(H,15,17,18).
What are the key properties of 1-[(4-fluorophenyl)methyl]-2,4-dioxopyrimidine-5-carbonitrile?
1-[(4-fluorophenyl)methyl]-2,4-dioxopyrimidine-5-carbonitrile 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 1-[(4-fluorophenyl)methyl]-2,4-dioxopyrimidine-5-carbonitrile is sourced from PubChem (CID 2823148), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).